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_320-35d9da15/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_320-35d9da15/inputs/seq.fa: 2 curr_seq: _GAGUAGCUGGGAUUAUAGGCA_ curr_seq: _UGCCUAUAAUCCCAGCUACUC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GAGUAGCUGGGAUUAUAGGCA chainId: B, chainSeq: UGCCUAUAAUCCCAGCUACUC 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_320-35d9da15/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_320-35d9da15/inputs/seq.fa: 2 curr_seq: _GAGUAGCUGGGAUUAUAGGCA_ curr_seq: _UGCCUAUAAUCCCAGCUACUC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GAGUAGCUGGGAUUAUAGGCA chainId: B, chainSeq: UGCCUAUAAUCCCAGCUACUC 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_320-35d9da15/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_320-35d9da15/inputs/seq.fa: 2 curr_seq: _GAGUAGCUGGGAUUAUAGGCA_ curr_seq: _UGCCUAUAAUCCCAGCUACUC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GAGUAGCUGGGAUUAUAGGCA chainId: B, chainSeq: UGCCUAUAAUCCCAGCUACUC 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_320-35d9da15/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_320-35d9da15/inputs/seq.fa: 2 curr_seq: _GAGUAGCUGGGAUUAUAGGCA_ curr_seq: _UGCCUAUAAUCCCAGCUACUC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GAGUAGCUGGGAUUAUAGGCA chainId: B, chainSeq: UGCCUAUAAUCCCAGCUACUC 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_320-35d9da15/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_320-35d9da15/inputs/seq.fa: 2 curr_seq: _GAGUAGCUGGGAUUAUAGGCA_ curr_seq: _UGCCUAUAAUCCCAGCUACUC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GAGUAGCUGGGAUUAUAGGCA chainId: B, chainSeq: UGCCUAUAAUCCCAGCUACUC 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_320-35d9da15/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_320-35d9da15/inputs/seq.fa: 2 curr_seq: _GAGUAGCUGGGAUUAUAGGCA_ curr_seq: _UGCCUAUAAUCCCAGCUACUC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GAGUAGCUGGGAUUAUAGGCA chainId: B, chainSeq: UGCCUAUAAUCCCAGCUACUC 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_320-35d9da15/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_320-35d9da15/inputs/seq.fa: 2 curr_seq: _GAGUAGCUGGGAUUAUAGGCA_ curr_seq: _UGCCUAUAAUCCCAGCUACUC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GAGUAGCUGGGAUUAUAGGCA chainId: B, chainSeq: UGCCUAUAAUCCCAGCUACUC 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_320-35d9da15/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_320-35d9da15/inputs/seq.fa: 2 curr_seq: _GAGUAGCUGGGAUUAUAGGCA_ curr_seq: _UGCCUAUAAUCCCAGCUACUC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GAGUAGCUGGGAUUAUAGGCA chainId: B, chainSeq: UGCCUAUAAUCCCAGCUACUC 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_320-35d9da15/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_320-35d9da15/inputs/seq.fa: 2 curr_seq: _GAGUAGCUGGGAUUAUAGGCA_ curr_seq: _UGCCUAUAAUCCCAGCUACUC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GAGUAGCUGGGAUUAUAGGCA chainId: B, chainSeq: UGCCUAUAAUCCCAGCUACUC 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_320-35d9da15/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_320-35d9da15/inputs/seq.fa: 2 curr_seq: _GAGUAGCUGGGAUUAUAGGCA_ curr_seq: _UGCCUAUAAUCCCAGCUACUC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GAGUAGCUGGGAUUAUAGGCA chainId: B, chainSeq: UGCCUAUAAUCCCAGCUACUC 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: 651.264087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 651.264087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.012771 (E_RNA) where: Base-Base interactions energy: -3.562 where: short stacking energy: -3.562 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 755.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 63.820 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 651.264087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 651.264087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.012771 (E_RNA) where: Base-Base interactions energy: -3.562 where: short stacking energy: -3.562 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 755.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 63.820 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 651.264087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 651.264087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.012771 (E_RNA) where: Base-Base interactions energy: -3.562 where: short stacking energy: -3.562 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 755.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 63.820 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 651.264087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 651.264087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.012771 (E_RNA) where: Base-Base interactions energy: -3.562 where: short stacking energy: -3.562 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 755.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 63.820 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 651.264087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 651.264087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.012771 (E_RNA) where: Base-Base interactions energy: -3.562 where: short stacking energy: -3.562 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 755.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 63.820 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 651.264087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 651.264087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.012771 (E_RNA) where: Base-Base interactions energy: -3.562 where: short stacking energy: -3.562 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 755.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 63.820 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 651.264087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 651.264087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.012771 (E_RNA) where: Base-Base interactions energy: -3.562 where: short stacking energy: -3.562 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 755.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 63.820 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 651.264087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 651.264087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.012771 (E_RNA) where: Base-Base interactions energy: -3.562 where: short stacking energy: -3.562 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 755.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 63.820 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 651.264087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 651.264087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.012771 (E_RNA) where: Base-Base interactions energy: -3.562 where: short stacking energy: -3.562 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 755.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 63.820 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 651.264087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 651.264087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.012771 (E_RNA) where: Base-Base interactions energy: -3.562 where: short stacking energy: -3.562 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 755.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 63.820 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -358.947294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.947294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.754530 (E_RNA) where: Base-Base interactions energy: -245.739 where: short stacking energy: -92.810 Base-Backbone interact. energy: 0.217 local terms energy: -130.232500 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -29.533 flat angles C4'-P-C4' energy: -25.732 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -29.321 Dist. restrs. and SS energy: 16.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -384.618134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.618134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.535047 (E_RNA) where: Base-Base interactions energy: -271.121 where: short stacking energy: -92.160 Base-Backbone interact. energy: -0.356 local terms energy: -123.057726 where: bonds (distance) C4'-P energy: -29.096 bonds (distance) P-C4' energy: -23.025 flat angles C4'-P-C4' energy: -28.824 flat angles P-C4'-P energy: -15.711 tors. eta vs tors. theta energy: -26.401 Dist. restrs. and SS energy: 9.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -312.038490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.038490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.696941 (E_RNA) where: Base-Base interactions energy: -227.963 where: short stacking energy: -87.040 Base-Backbone interact. energy: -0.127 local terms energy: -95.716399 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -12.020 flat angles P-C4'-P energy: -12.582 tors. eta vs tors. theta energy: -21.404 Dist. restrs. and SS energy: 11.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -351.246305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.246305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.045754 (E_RNA) where: Base-Base interactions energy: -253.817 where: short stacking energy: -102.073 Base-Backbone interact. energy: -0.042 local terms energy: -112.560068 where: bonds (distance) C4'-P energy: -23.371 bonds (distance) P-C4' energy: -26.748 flat angles C4'-P-C4' energy: -23.261 flat angles P-C4'-P energy: -14.619 tors. eta vs tors. theta energy: -24.561 Dist. restrs. and SS energy: 12.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.373 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -339.435877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.435877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.954039 (E_RNA) where: Base-Base interactions energy: -247.898 where: short stacking energy: -80.630 Base-Backbone interact. energy: -0.448 local terms energy: -103.061422 where: bonds (distance) C4'-P energy: -30.710 bonds (distance) P-C4' energy: -22.837 flat angles C4'-P-C4' energy: -19.012 flat angles P-C4'-P energy: -8.852 tors. eta vs tors. theta energy: -21.650 Dist. restrs. and SS energy: 10.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.454 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -315.624158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.624158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.601088 (E_RNA) where: Base-Base interactions energy: -226.072 where: short stacking energy: -89.197 Base-Backbone interact. energy: -0.278 local terms energy: -103.247324 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -22.025 flat angles C4'-P-C4' energy: -23.327 flat angles P-C4'-P energy: -9.323 tors. eta vs tors. theta energy: -23.083 Dist. restrs. and SS energy: 12.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.996 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -338.062088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.062088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.412108 (E_RNA) where: Base-Base interactions energy: -252.952 where: short stacking energy: -90.722 Base-Backbone interact. energy: -0.074 local terms energy: -94.648382 where: bonds (distance) C4'-P energy: -25.011 bonds (distance) P-C4' energy: -23.495 flat angles C4'-P-C4' energy: -17.838 flat angles P-C4'-P energy: -3.478 tors. eta vs tors. theta energy: -24.827 Dist. restrs. and SS energy: 8.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.262 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -313.813162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.813162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.665355 (E_RNA) where: Base-Base interactions energy: -228.287 where: short stacking energy: -89.627 Base-Backbone interact. energy: -0.257 local terms energy: -109.020042 where: bonds (distance) C4'-P energy: -32.816 bonds (distance) P-C4' energy: -28.500 flat angles C4'-P-C4' energy: -20.099 flat angles P-C4'-P energy: -12.126 tors. eta vs tors. theta energy: -15.478 Dist. restrs. and SS energy: 20.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.899 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -320.374547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.374547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.007404 (E_RNA) where: Base-Base interactions energy: -245.072 where: short stacking energy: -94.622 Base-Backbone interact. energy: 0.047 local terms energy: -99.278836 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -21.057 flat angles C4'-P-C4' energy: -16.373 flat angles P-C4'-P energy: -13.271 tors. eta vs tors. theta energy: -23.970 Dist. restrs. and SS energy: 21.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.297 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -356.663095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.663095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.362967 (E_RNA) where: Base-Base interactions energy: -254.309 where: short stacking energy: -89.269 Base-Backbone interact. energy: -0.009 local terms energy: -110.045327 where: bonds (distance) C4'-P energy: -25.875 bonds (distance) P-C4' energy: -26.300 flat angles C4'-P-C4' energy: -25.049 flat angles P-C4'-P energy: -10.140 tors. eta vs tors. theta energy: -22.681 Dist. restrs. and SS energy: 7.700 (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: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -402.646040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.646040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.953200 (E_RNA) where: Base-Base interactions energy: -290.713 where: short stacking energy: -106.604 Base-Backbone interact. energy: -0.725 local terms energy: -125.514802 where: bonds (distance) C4'-P energy: -26.235 bonds (distance) P-C4' energy: -25.437 flat angles C4'-P-C4' energy: -28.135 flat angles P-C4'-P energy: -20.348 tors. eta vs tors. theta energy: -25.360 Dist. restrs. and SS energy: 14.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -420.245175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.245175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.756575 (E_RNA) where: Base-Base interactions energy: -307.012 where: short stacking energy: -101.013 Base-Backbone interact. energy: -0.170 local terms energy: -122.432536 where: bonds (distance) C4'-P energy: -27.244 bonds (distance) P-C4' energy: -30.280 flat angles C4'-P-C4' energy: -15.892 flat angles P-C4'-P energy: -17.037 tors. eta vs tors. theta energy: -31.980 Dist. restrs. and SS energy: 6.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.858 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -339.178619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.178619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.184100 (E_RNA) where: Base-Base interactions energy: -229.471 where: short stacking energy: -77.664 Base-Backbone interact. energy: -0.370 local terms energy: -119.116312 where: bonds (distance) C4'-P energy: -31.409 bonds (distance) P-C4' energy: -29.239 flat angles C4'-P-C4' energy: -23.515 flat angles P-C4'-P energy: -13.719 tors. eta vs tors. theta energy: -21.235 Dist. restrs. and SS energy: 9.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.774 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -374.217265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.217265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.746749 (E_RNA) where: Base-Base interactions energy: -278.124 where: short stacking energy: -104.358 Base-Backbone interact. energy: -0.105 local terms energy: -104.723797 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -21.817 flat angles P-C4'-P energy: -13.285 tors. eta vs tors. theta energy: -18.297 Dist. restrs. and SS energy: 7.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.206 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -343.773149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.773149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.117004 (E_RNA) where: Base-Base interactions energy: -240.040 where: short stacking energy: -80.122 Base-Backbone interact. energy: -0.479 local terms energy: -113.950453 where: bonds (distance) C4'-P energy: -28.507 bonds (distance) P-C4' energy: -32.043 flat angles C4'-P-C4' energy: -18.800 flat angles P-C4'-P energy: -12.590 tors. eta vs tors. theta energy: -22.011 Dist. restrs. and SS energy: 9.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.353 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -405.539635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.539635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.363465 (E_RNA) where: Base-Base interactions energy: -306.080 where: short stacking energy: -123.028 Base-Backbone interact. energy: -0.306 local terms energy: -108.072852 where: bonds (distance) C4'-P energy: -17.269 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -18.282 flat angles P-C4'-P energy: -16.803 tors. eta vs tors. theta energy: -31.803 Dist. restrs. and SS energy: 8.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -328.187413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.187413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.400122 (E_RNA) where: Base-Base interactions energy: -236.681 where: short stacking energy: -91.781 Base-Backbone interact. energy: 0.726 local terms energy: -113.445992 where: bonds (distance) C4'-P energy: -20.833 bonds (distance) P-C4' energy: -29.198 flat angles C4'-P-C4' energy: -21.434 flat angles P-C4'-P energy: -17.704 tors. eta vs tors. theta energy: -24.278 Dist. restrs. and SS energy: 21.213 (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: 3 Temperature: 1.250000 Total energy: -406.249688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.249688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.220058 (E_RNA) where: Base-Base interactions energy: -305.685 where: short stacking energy: -111.723 Base-Backbone interact. energy: -0.407 local terms energy: -106.127918 where: bonds (distance) C4'-P energy: -22.909 bonds (distance) P-C4' energy: -21.236 flat angles C4'-P-C4' energy: -15.592 flat angles P-C4'-P energy: -13.864 tors. eta vs tors. theta energy: -32.527 Dist. restrs. and SS energy: 5.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -324.469979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.469979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.447630 (E_RNA) where: Base-Base interactions energy: -241.407 where: short stacking energy: -93.581 Base-Backbone interact. energy: -0.384 local terms energy: -97.657093 where: bonds (distance) C4'-P energy: -24.629 bonds (distance) P-C4' energy: -27.361 flat angles C4'-P-C4' energy: -13.426 flat angles P-C4'-P energy: -6.190 tors. eta vs tors. theta energy: -26.050 Dist. restrs. and SS energy: 14.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -368.520753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.520753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.192505 (E_RNA) where: Base-Base interactions energy: -268.019 where: short stacking energy: -99.813 Base-Backbone interact. energy: 0.722 local terms energy: -110.895475 where: bonds (distance) C4'-P energy: -19.884 bonds (distance) P-C4' energy: -28.489 flat angles C4'-P-C4' energy: -18.942 flat angles P-C4'-P energy: -16.214 tors. eta vs tors. theta energy: -27.367 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: 1, replica: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -450.994279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.994279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.015562 (E_RNA) where: Base-Base interactions energy: -324.723 where: short stacking energy: -101.354 Base-Backbone interact. energy: -0.531 local terms energy: -131.761057 where: bonds (distance) C4'-P energy: -27.379 bonds (distance) P-C4' energy: -29.707 flat angles C4'-P-C4' energy: -28.473 flat angles P-C4'-P energy: -16.058 tors. eta vs tors. theta energy: -30.145 Dist. restrs. and SS energy: 6.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -416.388116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.388116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.893690 (E_RNA) where: Base-Base interactions energy: -307.662 where: short stacking energy: -115.275 Base-Backbone interact. energy: -0.420 local terms energy: -118.812109 where: bonds (distance) C4'-P energy: -21.427 bonds (distance) P-C4' energy: -33.512 flat angles C4'-P-C4' energy: -24.729 flat angles P-C4'-P energy: -9.329 tors. eta vs tors. theta energy: -29.815 Dist. restrs. and SS energy: 10.506 (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: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -398.583326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.583326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.987974 (E_RNA) where: Base-Base interactions energy: -292.443 where: short stacking energy: -112.252 Base-Backbone interact. energy: -0.763 local terms energy: -116.782059 where: bonds (distance) C4'-P energy: -27.422 bonds (distance) P-C4' energy: -26.757 flat angles C4'-P-C4' energy: -20.313 flat angles P-C4'-P energy: -14.574 tors. eta vs tors. theta energy: -27.715 Dist. restrs. and SS energy: 11.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -343.444026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.444026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.498371 (E_RNA) where: Base-Base interactions energy: -248.602 where: short stacking energy: -75.881 Base-Backbone interact. energy: 0.265 local terms energy: -99.951003 where: bonds (distance) C4'-P energy: -15.311 bonds (distance) P-C4' energy: -32.248 flat angles C4'-P-C4' energy: -14.353 flat angles P-C4'-P energy: -15.645 tors. eta vs tors. theta energy: -22.394 Dist. restrs. and SS energy: 4.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.789 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -458.360781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.360781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.034722 (E_RNA) where: Base-Base interactions energy: -327.357 where: short stacking energy: -117.673 Base-Backbone interact. energy: -0.583 local terms energy: -136.094237 where: bonds (distance) C4'-P energy: -26.319 bonds (distance) P-C4' energy: -25.639 flat angles C4'-P-C4' energy: -26.709 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -34.786 Dist. restrs. and SS energy: 5.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -364.619562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.619562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.742204 (E_RNA) where: Base-Base interactions energy: -284.664 where: short stacking energy: -105.038 Base-Backbone interact. energy: -1.566 local terms energy: -88.446912 where: bonds (distance) C4'-P energy: -20.941 bonds (distance) P-C4' energy: -19.941 flat angles C4'-P-C4' energy: -11.988 flat angles P-C4'-P energy: -15.539 tors. eta vs tors. theta energy: -20.037 Dist. restrs. and SS energy: 5.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.935 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -440.911222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.911222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.647485 (E_RNA) where: Base-Base interactions energy: -335.267 where: short stacking energy: -119.414 Base-Backbone interact. energy: 0.233 local terms energy: -110.612961 where: bonds (distance) C4'-P energy: -21.276 bonds (distance) P-C4' energy: -20.295 flat angles C4'-P-C4' energy: -23.979 flat angles P-C4'-P energy: -14.584 tors. eta vs tors. theta energy: -30.479 Dist. restrs. and SS energy: 4.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -363.588013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.588013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.929029 (E_RNA) where: Base-Base interactions energy: -274.676 where: short stacking energy: -96.874 Base-Backbone interact. energy: 0.400 local terms energy: -105.493999 where: bonds (distance) C4'-P energy: -20.447 bonds (distance) P-C4' energy: -24.340 flat angles C4'-P-C4' energy: -25.764 flat angles P-C4'-P energy: -10.739 tors. eta vs tors. theta energy: -24.204 Dist. restrs. and SS energy: 15.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.841 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -379.967786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.967786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.985763 (E_RNA) where: Base-Base interactions energy: -282.873 where: short stacking energy: -114.043 Base-Backbone interact. energy: -0.138 local terms energy: -111.974253 where: bonds (distance) C4'-P energy: -21.146 bonds (distance) P-C4' energy: -29.085 flat angles C4'-P-C4' energy: -18.791 flat angles P-C4'-P energy: -13.190 tors. eta vs tors. theta energy: -29.762 Dist. restrs. and SS energy: 15.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -324.804385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.804385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.637472 (E_RNA) where: Base-Base interactions energy: -249.538 where: short stacking energy: -88.319 Base-Backbone interact. energy: -0.724 local terms energy: -90.733949 where: bonds (distance) C4'-P energy: -18.233 bonds (distance) P-C4' energy: -14.267 flat angles C4'-P-C4' energy: -17.321 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: -20.239 Dist. restrs. and SS energy: 15.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -453.671173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.671173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.671049 (E_RNA) where: Base-Base interactions energy: -329.947 where: short stacking energy: -113.500 Base-Backbone interact. energy: -0.366 local terms energy: -129.730238 where: bonds (distance) C4'-P energy: -25.647 bonds (distance) P-C4' energy: -30.554 flat angles C4'-P-C4' energy: -25.826 flat angles P-C4'-P energy: -19.914 tors. eta vs tors. theta energy: -27.791 Dist. restrs. and SS energy: 6.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -442.232604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.232604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.528750 (E_RNA) where: Base-Base interactions energy: -331.783 where: short stacking energy: -122.958 Base-Backbone interact. energy: -0.769 local terms energy: -121.666871 where: bonds (distance) C4'-P energy: -28.186 bonds (distance) P-C4' energy: -23.080 flat angles C4'-P-C4' energy: -21.498 flat angles P-C4'-P energy: -20.682 tors. eta vs tors. theta energy: -28.221 Dist. restrs. and SS energy: 10.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.690 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -404.869220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.869220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.297197 (E_RNA) where: Base-Base interactions energy: -289.096 where: short stacking energy: -100.777 Base-Backbone interact. energy: -0.381 local terms energy: -123.820082 where: bonds (distance) C4'-P energy: -22.700 bonds (distance) P-C4' energy: -30.778 flat angles C4'-P-C4' energy: -26.036 flat angles P-C4'-P energy: -16.077 tors. eta vs tors. theta energy: -28.229 Dist. restrs. and SS energy: 8.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -479.213337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.213337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.933397 (E_RNA) where: Base-Base interactions energy: -359.693 where: short stacking energy: -129.071 Base-Backbone interact. energy: -0.407 local terms energy: -123.832997 where: bonds (distance) C4'-P energy: -19.209 bonds (distance) P-C4' energy: -29.782 flat angles C4'-P-C4' energy: -26.920 flat angles P-C4'-P energy: -14.403 tors. eta vs tors. theta energy: -33.520 Dist. restrs. and SS energy: 4.720 (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: 3 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -395.465883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.465883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.938293 (E_RNA) where: Base-Base interactions energy: -297.534 where: short stacking energy: -101.126 Base-Backbone interact. energy: -1.568 local terms energy: -110.150926 where: bonds (distance) C4'-P energy: -19.559 bonds (distance) P-C4' energy: -21.248 flat angles C4'-P-C4' energy: -20.419 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -28.655 Dist. restrs. and SS energy: 7.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.314 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -469.810419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.810419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.596735 (E_RNA) where: Base-Base interactions energy: -359.913 where: short stacking energy: -122.482 Base-Backbone interact. energy: 0.410 local terms energy: -111.094225 where: bonds (distance) C4'-P energy: -17.966 bonds (distance) P-C4' energy: -23.918 flat angles C4'-P-C4' energy: -26.660 flat angles P-C4'-P energy: -10.684 tors. eta vs tors. theta energy: -31.867 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: 5 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -413.488246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.488246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.618182 (E_RNA) where: Base-Base interactions energy: -310.165 where: short stacking energy: -106.852 Base-Backbone interact. energy: 0.017 local terms energy: -109.470850 where: bonds (distance) C4'-P energy: -24.853 bonds (distance) P-C4' energy: -17.424 flat angles C4'-P-C4' energy: -21.776 flat angles P-C4'-P energy: -16.352 tors. eta vs tors. theta energy: -29.065 Dist. restrs. and SS energy: 6.130 (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: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -389.728618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.728618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.426005 (E_RNA) where: Base-Base interactions energy: -292.817 where: short stacking energy: -94.552 Base-Backbone interact. energy: -0.292 local terms energy: -106.316888 where: bonds (distance) C4'-P energy: -21.525 bonds (distance) P-C4' energy: -25.119 flat angles C4'-P-C4' energy: -23.558 flat angles P-C4'-P energy: -11.807 tors. eta vs tors. theta energy: -24.308 Dist. restrs. and SS energy: 9.697 (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: 6 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -364.318797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.318797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.768622 (E_RNA) where: Base-Base interactions energy: -265.207 where: short stacking energy: -109.980 Base-Backbone interact. energy: -0.406 local terms energy: -117.155988 where: bonds (distance) C4'-P energy: -21.996 bonds (distance) P-C4' energy: -31.036 flat angles C4'-P-C4' energy: -24.538 flat angles P-C4'-P energy: -12.602 tors. eta vs tors. theta energy: -26.985 Dist. restrs. and SS energy: 18.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -352.404128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.404128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.672364 (E_RNA) where: Base-Base interactions energy: -274.427 where: short stacking energy: -96.149 Base-Backbone interact. energy: -0.695 local terms energy: -89.550251 where: bonds (distance) C4'-P energy: -20.984 bonds (distance) P-C4' energy: -27.247 flat angles C4'-P-C4' energy: -10.904 flat angles P-C4'-P energy: -11.609 tors. eta vs tors. theta energy: -18.807 Dist. restrs. and SS energy: 12.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -458.643465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.643465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.609264 (E_RNA) where: Base-Base interactions energy: -329.276 where: short stacking energy: -117.035 Base-Backbone interact. energy: -0.584 local terms energy: -139.200019 where: bonds (distance) C4'-P energy: -26.695 bonds (distance) P-C4' energy: -33.010 flat angles C4'-P-C4' energy: -27.292 flat angles P-C4'-P energy: -20.773 tors. eta vs tors. theta energy: -31.430 Dist. restrs. and SS energy: 9.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.451 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -453.129226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.129226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.248787 (E_RNA) where: Base-Base interactions energy: -326.883 where: short stacking energy: -106.716 Base-Backbone interact. energy: 0.071 local terms energy: -133.506558 where: bonds (distance) C4'-P energy: -27.553 bonds (distance) P-C4' energy: -26.621 flat angles C4'-P-C4' energy: -26.824 flat angles P-C4'-P energy: -22.038 tors. eta vs tors. theta energy: -30.470 Dist. restrs. and SS energy: 7.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -506.637234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.637234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.615413 (E_RNA) where: Base-Base interactions energy: -376.208 where: short stacking energy: -132.800 Base-Backbone interact. energy: -0.038 local terms energy: -132.369018 where: bonds (distance) C4'-P energy: -27.036 bonds (distance) P-C4' energy: -26.096 flat angles C4'-P-C4' energy: -24.888 flat angles P-C4'-P energy: -16.509 tors. eta vs tors. theta energy: -37.839 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: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -398.691188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.691188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.414614 (E_RNA) where: Base-Base interactions energy: -287.584 where: short stacking energy: -95.142 Base-Backbone interact. energy: -0.324 local terms energy: -117.506730 where: bonds (distance) C4'-P energy: -27.350 bonds (distance) P-C4' energy: -24.280 flat angles C4'-P-C4' energy: -21.270 flat angles P-C4'-P energy: -18.402 tors. eta vs tors. theta energy: -26.204 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: 5, replica: 9 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -476.254047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.254047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.793420 (E_RNA) where: Base-Base interactions energy: -342.672 where: short stacking energy: -124.772 Base-Backbone interact. energy: -0.702 local terms energy: -137.208475 where: bonds (distance) C4'-P energy: -27.286 bonds (distance) P-C4' energy: -29.746 flat angles C4'-P-C4' energy: -26.942 flat angles P-C4'-P energy: -23.715 tors. eta vs tors. theta energy: -29.520 Dist. restrs. and SS energy: 3.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.789 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -405.727671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.727671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.242603 (E_RNA) where: Base-Base interactions energy: -297.811 where: short stacking energy: -100.851 Base-Backbone interact. energy: -1.674 local terms energy: -113.389943 where: bonds (distance) C4'-P energy: -24.354 bonds (distance) P-C4' energy: -28.340 flat angles C4'-P-C4' energy: -22.867 flat angles P-C4'-P energy: -9.503 tors. eta vs tors. theta energy: -28.325 Dist. restrs. and SS energy: 5.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.633 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -409.596836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.596836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.718641 (E_RNA) where: Base-Base interactions energy: -298.606 where: short stacking energy: -105.589 Base-Backbone interact. energy: -0.477 local terms energy: -118.072269 where: bonds (distance) C4'-P energy: -16.820 bonds (distance) P-C4' energy: -30.037 flat angles C4'-P-C4' energy: -25.468 flat angles P-C4'-P energy: -15.028 tors. eta vs tors. theta energy: -30.718 Dist. restrs. and SS energy: 5.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.437 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -465.024017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.024017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.721482 (E_RNA) where: Base-Base interactions energy: -364.385 where: short stacking energy: -127.995 Base-Backbone interact. energy: -0.123 local terms energy: -104.213480 where: bonds (distance) C4'-P energy: -7.979 bonds (distance) P-C4' energy: -21.386 flat angles C4'-P-C4' energy: -26.120 flat angles P-C4'-P energy: -14.672 tors. eta vs tors. theta energy: -34.057 Dist. restrs. and SS energy: 3.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -387.163286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.163286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.113127 (E_RNA) where: Base-Base interactions energy: -293.671 where: short stacking energy: -112.791 Base-Backbone interact. energy: -0.278 local terms energy: -110.163379 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -25.812 flat angles C4'-P-C4' energy: -25.366 flat angles P-C4'-P energy: -10.145 tors. eta vs tors. theta energy: -24.216 Dist. restrs. and SS energy: 16.950 (S_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: -365.606145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.606145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.960409 (E_RNA) where: Base-Base interactions energy: -275.631 where: short stacking energy: -100.438 Base-Backbone interact. energy: 2.348 local terms energy: -104.677759 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -17.938 flat angles C4'-P-C4' energy: -22.795 flat angles P-C4'-P energy: -14.899 tors. eta vs tors. theta energy: -24.865 Dist. restrs. and SS energy: 12.354 (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: 4 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -472.862517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.862517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.105821 (E_RNA) where: Base-Base interactions energy: -353.899 where: short stacking energy: -127.550 Base-Backbone interact. energy: -0.887 local terms energy: -127.682150 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -28.081 flat angles C4'-P-C4' energy: -27.342 flat angles P-C4'-P energy: -16.120 tors. eta vs tors. theta energy: -32.893 Dist. restrs. and SS energy: 9.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -507.789263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.789263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.922399 (E_RNA) where: Base-Base interactions energy: -368.487 where: short stacking energy: -127.525 Base-Backbone interact. energy: -0.200 local terms energy: -142.234731 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -32.241 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -18.945 tors. eta vs tors. theta energy: -37.742 Dist. restrs. and SS energy: 3.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -444.595670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.595670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.314751 (E_RNA) where: Base-Base interactions energy: -336.090 where: short stacking energy: -114.815 Base-Backbone interact. energy: 0.885 local terms energy: -119.109852 where: bonds (distance) C4'-P energy: -19.003 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -26.511 flat angles P-C4'-P energy: -17.737 tors. eta vs tors. theta energy: -29.343 Dist. restrs. and SS energy: 9.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -492.223456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.223456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.967790 (E_RNA) where: Base-Base interactions energy: -370.532 where: short stacking energy: -129.633 Base-Backbone interact. energy: -0.768 local terms energy: -122.960888 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -29.433 flat angles C4'-P-C4' energy: -24.388 flat angles P-C4'-P energy: -16.305 tors. eta vs tors. theta energy: -27.337 Dist. restrs. and SS energy: 1.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -367.356556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.356556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.688098 (E_RNA) where: Base-Base interactions energy: -259.114 where: short stacking energy: -99.803 Base-Backbone interact. energy: 0.284 local terms energy: -117.857899 where: bonds (distance) C4'-P energy: -22.737 bonds (distance) P-C4' energy: -28.254 flat angles C4'-P-C4' energy: -26.848 flat angles P-C4'-P energy: -12.643 tors. eta vs tors. theta energy: -27.377 Dist. restrs. and SS energy: 9.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -421.512599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.512599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.453788 (E_RNA) where: Base-Base interactions energy: -314.782 where: short stacking energy: -120.758 Base-Backbone interact. energy: -0.142 local terms energy: -116.529250 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -21.661 flat angles C4'-P-C4' energy: -23.368 flat angles P-C4'-P energy: -19.747 tors. eta vs tors. theta energy: -26.869 Dist. restrs. and SS energy: 9.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -385.843591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.843591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.055492 (E_RNA) where: Base-Base interactions energy: -283.847 where: short stacking energy: -108.590 Base-Backbone interact. energy: -0.575 local terms energy: -110.632942 where: bonds (distance) C4'-P energy: -22.106 bonds (distance) P-C4' energy: -23.230 flat angles C4'-P-C4' energy: -20.371 flat angles P-C4'-P energy: -14.638 tors. eta vs tors. theta energy: -30.288 Dist. restrs. and SS energy: 9.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -381.860873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.860873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.432998 (E_RNA) where: Base-Base interactions energy: -288.035 where: short stacking energy: -104.319 Base-Backbone interact. energy: -1.113 local terms energy: -108.264948 where: bonds (distance) C4'-P energy: -24.747 bonds (distance) P-C4' energy: -22.269 flat angles C4'-P-C4' energy: -17.656 flat angles P-C4'-P energy: -16.707 tors. eta vs tors. theta energy: -26.886 Dist. restrs. and SS energy: 14.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.980 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -449.677772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.677772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.462957 (E_RNA) where: Base-Base interactions energy: -345.617 where: short stacking energy: -127.185 Base-Backbone interact. energy: -0.073 local terms energy: -108.772697 where: bonds (distance) C4'-P energy: -16.645 bonds (distance) P-C4' energy: -27.288 flat angles C4'-P-C4' energy: -23.900 flat angles P-C4'-P energy: -8.262 tors. eta vs tors. theta energy: -32.678 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: 10, replica: 6 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -353.600842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.600842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.136610 (E_RNA) where: Base-Base interactions energy: -269.924 where: short stacking energy: -98.633 Base-Backbone interact. energy: -0.935 local terms energy: -98.277186 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -21.641 flat angles C4'-P-C4' energy: -21.856 flat angles P-C4'-P energy: -7.726 tors. eta vs tors. theta energy: -22.520 Dist. restrs. and SS energy: 15.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -529.097212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.097212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.243313 (E_RNA) where: Base-Base interactions energy: -384.307 where: short stacking energy: -141.810 Base-Backbone interact. energy: -0.165 local terms energy: -147.771459 where: bonds (distance) C4'-P energy: -27.617 bonds (distance) P-C4' energy: -29.111 flat angles C4'-P-C4' energy: -28.221 flat angles P-C4'-P energy: -21.447 tors. eta vs tors. theta energy: -41.376 Dist. restrs. and SS energy: 3.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -473.141540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.141540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.340367 (E_RNA) where: Base-Base interactions energy: -361.889 where: short stacking energy: -129.318 Base-Backbone interact. energy: -0.569 local terms energy: -118.883118 where: bonds (distance) C4'-P energy: -20.269 bonds (distance) P-C4' energy: -26.327 flat angles C4'-P-C4' energy: -24.970 flat angles P-C4'-P energy: -18.750 tors. eta vs tors. theta energy: -28.567 Dist. restrs. and SS energy: 8.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -489.677123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.677123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.551947 (E_RNA) where: Base-Base interactions energy: -372.622 where: short stacking energy: -125.378 Base-Backbone interact. energy: -1.976 local terms energy: -117.986051 where: bonds (distance) C4'-P energy: -25.886 bonds (distance) P-C4' energy: -24.030 flat angles C4'-P-C4' energy: -22.764 flat angles P-C4'-P energy: -13.473 tors. eta vs tors. theta energy: -31.833 Dist. restrs. and SS energy: 1.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.032 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -451.593699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.593699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.431107 (E_RNA) where: Base-Base interactions energy: -326.221 where: short stacking energy: -116.373 Base-Backbone interact. energy: -0.270 local terms energy: -133.939753 where: bonds (distance) C4'-P energy: -29.270 bonds (distance) P-C4' energy: -25.734 flat angles C4'-P-C4' energy: -25.907 flat angles P-C4'-P energy: -21.022 tors. eta vs tors. theta energy: -32.008 Dist. restrs. and SS energy: 8.837 (S_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: -439.896875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.896875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.658621 (E_RNA) where: Base-Base interactions energy: -335.379 where: short stacking energy: -118.221 Base-Backbone interact. energy: -0.551 local terms energy: -109.728395 where: bonds (distance) C4'-P energy: -16.279 bonds (distance) P-C4' energy: -26.777 flat angles C4'-P-C4' energy: -21.153 flat angles P-C4'-P energy: -17.129 tors. eta vs tors. theta energy: -28.389 Dist. restrs. and SS energy: 5.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -378.140711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.140711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.034790 (E_RNA) where: Base-Base interactions energy: -277.289 where: short stacking energy: -113.447 Base-Backbone interact. energy: -0.299 local terms energy: -115.446106 where: bonds (distance) C4'-P energy: -22.224 bonds (distance) P-C4' energy: -30.126 flat angles C4'-P-C4' energy: -22.339 flat angles P-C4'-P energy: -17.402 tors. eta vs tors. theta energy: -23.355 Dist. restrs. and SS energy: 14.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -443.314525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.314525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.578551 (E_RNA) where: Base-Base interactions energy: -327.914 where: short stacking energy: -120.219 Base-Backbone interact. energy: -0.278 local terms energy: -122.387113 where: bonds (distance) C4'-P energy: -22.329 bonds (distance) P-C4' energy: -27.136 flat angles C4'-P-C4' energy: -23.644 flat angles P-C4'-P energy: -17.585 tors. eta vs tors. theta energy: -31.693 Dist. restrs. and SS energy: 7.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -412.437605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.437605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.732967 (E_RNA) where: Base-Base interactions energy: -309.268 where: short stacking energy: -120.168 Base-Backbone interact. energy: -0.242 local terms energy: -112.222960 where: bonds (distance) C4'-P energy: -11.286 bonds (distance) P-C4' energy: -20.984 flat angles C4'-P-C4' energy: -26.609 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: -31.504 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: 9, replica: 5 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -459.931089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.931089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.938203 (E_RNA) where: Base-Base interactions energy: -331.191 where: short stacking energy: -113.445 Base-Backbone interact. energy: -0.126 local terms energy: -133.620274 where: bonds (distance) C4'-P energy: -20.143 bonds (distance) P-C4' energy: -31.894 flat angles C4'-P-C4' energy: -28.253 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -32.866 Dist. restrs. and SS energy: 5.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -331.188668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.188668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.179019 (E_RNA) where: Base-Base interactions energy: -251.019 where: short stacking energy: -90.355 Base-Backbone interact. energy: 1.384 local terms energy: -94.544117 where: bonds (distance) C4'-P energy: -19.372 bonds (distance) P-C4' energy: -27.650 flat angles C4'-P-C4' energy: -22.325 flat angles P-C4'-P energy: -3.135 tors. eta vs tors. theta energy: -22.062 Dist. restrs. and SS energy: 12.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -525.592364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.592364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.942564 (E_RNA) where: Base-Base interactions energy: -381.270 where: short stacking energy: -139.012 Base-Backbone interact. energy: -0.071 local terms energy: -147.602062 where: bonds (distance) C4'-P energy: -28.431 bonds (distance) P-C4' energy: -29.662 flat angles C4'-P-C4' energy: -32.275 flat angles P-C4'-P energy: -19.707 tors. eta vs tors. theta energy: -37.527 Dist. restrs. and SS energy: 3.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -494.688427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.688427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.357042 (E_RNA) where: Base-Base interactions energy: -362.230 where: short stacking energy: -124.134 Base-Backbone interact. energy: -0.231 local terms energy: -137.896404 where: bonds (distance) C4'-P energy: -32.378 bonds (distance) P-C4' energy: -22.349 flat angles C4'-P-C4' energy: -30.753 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: -32.853 Dist. restrs. and SS energy: 5.669 (S_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: 9 Temperature: 1.000000 Total energy: -465.544004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.544004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.116484 (E_RNA) where: Base-Base interactions energy: -347.303 where: short stacking energy: -130.267 Base-Backbone interact. energy: -0.770 local terms energy: -125.043644 where: bonds (distance) C4'-P energy: -29.550 bonds (distance) P-C4' energy: -28.231 flat angles C4'-P-C4' energy: -26.670 flat angles P-C4'-P energy: -11.044 tors. eta vs tors. theta energy: -29.549 Dist. restrs. and SS energy: 7.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -451.327879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.327879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.507387 (E_RNA) where: Base-Base interactions energy: -334.221 where: short stacking energy: -123.247 Base-Backbone interact. energy: -0.430 local terms energy: -125.955537 where: bonds (distance) C4'-P energy: -24.244 bonds (distance) P-C4' energy: -28.432 flat angles C4'-P-C4' energy: -25.240 flat angles P-C4'-P energy: -16.904 tors. eta vs tors. theta energy: -31.136 Dist. restrs. and SS energy: 9.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -455.740744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.740744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.199014 (E_RNA) where: Base-Base interactions energy: -329.812 where: short stacking energy: -123.395 Base-Backbone interact. energy: -0.780 local terms energy: -131.607236 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -28.844 flat angles C4'-P-C4' energy: -26.056 flat angles P-C4'-P energy: -18.306 tors. eta vs tors. theta energy: -31.670 Dist. restrs. and SS energy: 6.458 (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: 8 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -457.696257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.696257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.806432 (E_RNA) where: Base-Base interactions energy: -326.706 where: short stacking energy: -117.590 Base-Backbone interact. energy: 1.494 local terms energy: -135.594248 where: bonds (distance) C4'-P energy: -21.835 bonds (distance) P-C4' energy: -32.194 flat angles C4'-P-C4' energy: -28.684 flat angles P-C4'-P energy: -19.668 tors. eta vs tors. theta energy: -33.214 Dist. restrs. and SS energy: 3.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -382.011163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.011163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.999378 (E_RNA) where: Base-Base interactions energy: -286.831 where: short stacking energy: -107.169 Base-Backbone interact. energy: -0.401 local terms energy: -104.503905 where: bonds (distance) C4'-P energy: -22.203 bonds (distance) P-C4' energy: -24.547 flat angles C4'-P-C4' energy: -22.521 flat angles P-C4'-P energy: -6.978 tors. eta vs tors. theta energy: -28.256 Dist. restrs. and SS energy: 7.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.737 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -454.390783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.390783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.251335 (E_RNA) where: Base-Base interactions energy: -348.069 where: short stacking energy: -129.929 Base-Backbone interact. energy: 0.542 local terms energy: -121.724111 where: bonds (distance) C4'-P energy: -19.454 bonds (distance) P-C4' energy: -20.134 flat angles C4'-P-C4' energy: -27.746 flat angles P-C4'-P energy: -17.962 tors. eta vs tors. theta energy: -36.428 Dist. restrs. and SS energy: 14.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -417.837148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.837148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.053049 (E_RNA) where: Base-Base interactions energy: -299.465 where: short stacking energy: -106.661 Base-Backbone interact. energy: -0.011 local terms energy: -126.576490 where: bonds (distance) C4'-P energy: -27.281 bonds (distance) P-C4' energy: -27.940 flat angles C4'-P-C4' energy: -24.489 flat angles P-C4'-P energy: -15.865 tors. eta vs tors. theta energy: -31.003 Dist. restrs. and SS energy: 8.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -383.821225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.821225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.263473 (E_RNA) where: Base-Base interactions energy: -294.716 where: short stacking energy: -114.980 Base-Backbone interact. energy: -0.185 local terms energy: -98.362629 where: bonds (distance) C4'-P energy: -20.316 bonds (distance) P-C4' energy: -15.958 flat angles C4'-P-C4' energy: -24.883 flat angles P-C4'-P energy: -12.689 tors. eta vs tors. theta energy: -24.517 Dist. restrs. and SS energy: 9.442 (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: 10 Temperature: 0.900000 Total energy: -526.506413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.506413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.377992 (E_RNA) where: Base-Base interactions energy: -376.612 where: short stacking energy: -135.279 Base-Backbone interact. energy: -0.584 local terms energy: -152.182858 where: bonds (distance) C4'-P energy: -32.151 bonds (distance) P-C4' energy: -26.651 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -38.289 Dist. restrs. and SS energy: 2.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -487.939339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.939339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.187027 (E_RNA) where: Base-Base interactions energy: -360.980 where: short stacking energy: -136.904 Base-Backbone interact. energy: -1.266 local terms energy: -134.940751 where: bonds (distance) C4'-P energy: -23.574 bonds (distance) P-C4' energy: -29.312 flat angles C4'-P-C4' energy: -28.701 flat angles P-C4'-P energy: -19.733 tors. eta vs tors. theta energy: -33.620 Dist. restrs. and SS energy: 9.248 (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: 10 Temperature: 1.000000 Total energy: -460.713107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.713107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.637052 (E_RNA) where: Base-Base interactions energy: -348.474 where: short stacking energy: -132.020 Base-Backbone interact. energy: -0.315 local terms energy: -119.848130 where: bonds (distance) C4'-P energy: -27.981 bonds (distance) P-C4' energy: -22.611 flat angles C4'-P-C4' energy: -26.541 flat angles P-C4'-P energy: -12.202 tors. eta vs tors. theta energy: -30.514 Dist. restrs. and SS energy: 7.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -456.111586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.111586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.490136 (E_RNA) where: Base-Base interactions energy: -335.853 where: short stacking energy: -119.950 Base-Backbone interact. energy: -0.136 local terms energy: -126.854919 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -22.738 flat angles C4'-P-C4' energy: -30.853 flat angles P-C4'-P energy: -17.743 tors. eta vs tors. theta energy: -31.591 Dist. restrs. and SS energy: 6.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -473.307280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.307280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.695566 (E_RNA) where: Base-Base interactions energy: -355.046 where: short stacking energy: -131.974 Base-Backbone interact. energy: -0.872 local terms energy: -122.777458 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -25.170 flat angles C4'-P-C4' energy: -28.618 flat angles P-C4'-P energy: -14.569 tors. eta vs tors. theta energy: -32.857 Dist. restrs. and SS energy: 5.388 (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: 10 Temperature: 1.150000 Total energy: -497.416156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.416156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.485455 (E_RNA) where: Base-Base interactions energy: -367.962 where: short stacking energy: -133.724 Base-Backbone interact. energy: -0.917 local terms energy: -130.606774 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -28.865 flat angles C4'-P-C4' energy: -18.850 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: -37.226 Dist. restrs. and SS energy: 2.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -472.863535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.863535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.653689 (E_RNA) where: Base-Base interactions energy: -345.279 where: short stacking energy: -142.010 Base-Backbone interact. energy: 0.332 local terms energy: -140.707164 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -28.299 flat angles C4'-P-C4' energy: -24.984 flat angles P-C4'-P energy: -19.815 tors. eta vs tors. theta energy: -43.381 Dist. restrs. and SS energy: 12.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -361.022498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.022498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.250278 (E_RNA) where: Base-Base interactions energy: -265.675 where: short stacking energy: -106.682 Base-Backbone interact. energy: -0.536 local terms energy: -108.038980 where: bonds (distance) C4'-P energy: -15.010 bonds (distance) P-C4' energy: -20.656 flat angles C4'-P-C4' energy: -25.077 flat angles P-C4'-P energy: -14.261 tors. eta vs tors. theta energy: -33.035 Dist. restrs. and SS energy: 13.228 (S_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: 10 Temperature: 1.300000 Total energy: -427.460546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.460546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.714220 (E_RNA) where: Base-Base interactions energy: -323.685 where: short stacking energy: -122.842 Base-Backbone interact. energy: -0.055 local terms energy: -112.973723 where: bonds (distance) C4'-P energy: -18.155 bonds (distance) P-C4' energy: -19.716 flat angles C4'-P-C4' energy: -23.391 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -30.466 Dist. restrs. and SS energy: 9.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -413.105661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.105661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.539246 (E_RNA) where: Base-Base interactions energy: -308.092 where: short stacking energy: -125.332 Base-Backbone interact. energy: -0.341 local terms energy: -119.106326 where: bonds (distance) C4'-P energy: -24.886 bonds (distance) P-C4' energy: -23.210 flat angles C4'-P-C4' energy: -27.833 flat angles P-C4'-P energy: -8.770 tors. eta vs tors. theta energy: -34.407 Dist. restrs. and SS energy: 14.434 (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: 7 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -535.379421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.379421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.849379 (E_RNA) where: Base-Base interactions energy: -390.104 where: short stacking energy: -139.179 Base-Backbone interact. energy: -0.042 local terms energy: -147.703813 where: bonds (distance) C4'-P energy: -23.417 bonds (distance) P-C4' energy: -30.294 flat angles C4'-P-C4' energy: -32.636 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -40.413 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: 2, replica: 9 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -492.095094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.095094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.650593 (E_RNA) where: Base-Base interactions energy: -364.136 where: short stacking energy: -130.163 Base-Backbone interact. energy: -1.449 local terms energy: -135.065864 where: bonds (distance) C4'-P energy: -28.851 bonds (distance) P-C4' energy: -27.895 flat angles C4'-P-C4' energy: -26.277 flat angles P-C4'-P energy: -17.880 tors. eta vs tors. theta energy: -34.163 Dist. restrs. and SS energy: 8.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -471.207593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.207593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.924206 (E_RNA) where: Base-Base interactions energy: -365.250 where: short stacking energy: -133.724 Base-Backbone interact. energy: -0.719 local terms energy: -113.954989 where: bonds (distance) C4'-P energy: -28.943 bonds (distance) P-C4' energy: -26.095 flat angles C4'-P-C4' energy: -18.528 flat angles P-C4'-P energy: -9.954 tors. eta vs tors. theta energy: -30.435 Dist. restrs. and SS energy: 8.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -497.192249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.192249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.398885 (E_RNA) where: Base-Base interactions energy: -363.416 where: short stacking energy: -143.571 Base-Backbone interact. energy: -1.593 local terms energy: -138.390213 where: bonds (distance) C4'-P energy: -28.038 bonds (distance) P-C4' energy: -28.164 flat angles C4'-P-C4' energy: -24.933 flat angles P-C4'-P energy: -17.537 tors. eta vs tors. theta energy: -39.719 Dist. restrs. and SS energy: 6.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -453.367279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.367279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.588638 (E_RNA) where: Base-Base interactions energy: -330.104 where: short stacking energy: -115.585 Base-Backbone interact. energy: -0.118 local terms energy: -130.366739 where: bonds (distance) C4'-P energy: -29.286 bonds (distance) P-C4' energy: -27.497 flat angles C4'-P-C4' energy: -25.486 flat angles P-C4'-P energy: -15.620 tors. eta vs tors. theta energy: -32.478 Dist. restrs. and SS energy: 7.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -516.215546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.215546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.132625 (E_RNA) where: Base-Base interactions energy: -376.259 where: short stacking energy: -137.426 Base-Backbone interact. energy: -0.536 local terms energy: -143.396617 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -27.746 flat angles C4'-P-C4' energy: -27.492 flat angles P-C4'-P energy: -23.053 tors. eta vs tors. theta energy: -39.906 Dist. restrs. and SS energy: 3.917 (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: 5 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -461.061369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.061369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.943869 (E_RNA) where: Base-Base interactions energy: -339.411 where: short stacking energy: -129.576 Base-Backbone interact. energy: 0.241 local terms energy: -127.773875 where: bonds (distance) C4'-P energy: -19.455 bonds (distance) P-C4' energy: -25.737 flat angles C4'-P-C4' energy: -27.802 flat angles P-C4'-P energy: -18.047 tors. eta vs tors. theta energy: -36.734 Dist. restrs. and SS energy: 5.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -460.565577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.565577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.468997 (E_RNA) where: Base-Base interactions energy: -332.560 where: short stacking energy: -129.141 Base-Backbone interact. energy: 1.758 local terms energy: -136.666845 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -29.975 flat angles C4'-P-C4' energy: -25.227 flat angles P-C4'-P energy: -22.194 tors. eta vs tors. theta energy: -34.352 Dist. restrs. and SS energy: 6.903 (S_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: -423.961700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.961700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.300611 (E_RNA) where: Base-Base interactions energy: -320.972 where: short stacking energy: -120.690 Base-Backbone interact. energy: -0.548 local terms energy: -115.779802 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -24.224 flat angles C4'-P-C4' energy: -22.746 flat angles P-C4'-P energy: -14.872 tors. eta vs tors. theta energy: -30.510 Dist. restrs. and SS energy: 13.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -441.706396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.706396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.822697 (E_RNA) where: Base-Base interactions energy: -318.293 where: short stacking energy: -118.488 Base-Backbone interact. energy: -0.117 local terms energy: -129.597664 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -21.668 flat angles C4'-P-C4' energy: -26.207 flat angles P-C4'-P energy: -17.671 tors. eta vs tors. theta energy: -39.116 Dist. restrs. and SS energy: 6.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -531.655115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.655115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.003620 (E_RNA) where: Base-Base interactions energy: -394.914 where: short stacking energy: -143.352 Base-Backbone interact. energy: -0.114 local terms energy: -139.976365 where: bonds (distance) C4'-P energy: -24.323 bonds (distance) P-C4' energy: -33.433 flat angles C4'-P-C4' energy: -24.836 flat angles P-C4'-P energy: -19.205 tors. eta vs tors. theta energy: -38.180 Dist. restrs. and SS energy: 3.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -499.808249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.808249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.325132 (E_RNA) where: Base-Base interactions energy: -370.492 where: short stacking energy: -136.857 Base-Backbone interact. energy: -1.585 local terms energy: -133.247846 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -26.692 flat angles C4'-P-C4' energy: -27.144 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -30.641 Dist. restrs. and SS energy: 5.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -526.322584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.322584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.406299 (E_RNA) where: Base-Base interactions energy: -391.523 where: short stacking energy: -144.846 Base-Backbone interact. energy: -1.290 local terms energy: -134.593896 where: bonds (distance) C4'-P energy: -25.144 bonds (distance) P-C4' energy: -26.066 flat angles C4'-P-C4' energy: -26.060 flat angles P-C4'-P energy: -19.862 tors. eta vs tors. theta energy: -37.462 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: 4, replica: 4 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -475.366094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.366094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.958260 (E_RNA) where: Base-Base interactions energy: -353.213 where: short stacking energy: -130.694 Base-Backbone interact. energy: -1.050 local terms energy: -129.695184 where: bonds (distance) C4'-P energy: -29.264 bonds (distance) P-C4' energy: -27.850 flat angles C4'-P-C4' energy: -22.142 flat angles P-C4'-P energy: -20.168 tors. eta vs tors. theta energy: -30.271 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: 5, replica: 2 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -518.077745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.077745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.158457 (E_RNA) where: Base-Base interactions energy: -383.737 where: short stacking energy: -137.815 Base-Backbone interact. energy: -0.245 local terms energy: -135.176996 where: bonds (distance) C4'-P energy: -29.123 bonds (distance) P-C4' energy: -24.629 flat angles C4'-P-C4' energy: -22.948 flat angles P-C4'-P energy: -20.728 tors. eta vs tors. theta energy: -37.749 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -428.885373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.885373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.977122 (E_RNA) where: Base-Base interactions energy: -312.116 where: short stacking energy: -118.578 Base-Backbone interact. energy: -0.197 local terms energy: -125.664507 where: bonds (distance) C4'-P energy: -29.035 bonds (distance) P-C4' energy: -30.909 flat angles C4'-P-C4' energy: -21.857 flat angles P-C4'-P energy: -14.748 tors. eta vs tors. theta energy: -29.117 Dist. restrs. and SS energy: 9.092 (S_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: 12 Temperature: 1.200000 Total energy: -459.201675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.201675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.088104 (E_RNA) where: Base-Base interactions energy: -344.712 where: short stacking energy: -120.097 Base-Backbone interact. energy: -0.397 local terms energy: -115.978481 where: bonds (distance) C4'-P energy: -19.401 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -31.178 flat angles P-C4'-P energy: -14.386 tors. eta vs tors. theta energy: -27.481 Dist. restrs. and SS energy: 1.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -460.680460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.680460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.738242 (E_RNA) where: Base-Base interactions energy: -344.924 where: short stacking energy: -129.900 Base-Backbone interact. energy: -0.690 local terms energy: -121.124603 where: bonds (distance) C4'-P energy: -19.777 bonds (distance) P-C4' energy: -24.282 flat angles C4'-P-C4' energy: -23.855 flat angles P-C4'-P energy: -15.037 tors. eta vs tors. theta energy: -38.173 Dist. restrs. and SS energy: 6.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -467.533001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.533001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.899386 (E_RNA) where: Base-Base interactions energy: -347.273 where: short stacking energy: -130.227 Base-Backbone interact. energy: 2.008 local terms energy: -130.634559 where: bonds (distance) C4'-P energy: -29.094 bonds (distance) P-C4' energy: -23.483 flat angles C4'-P-C4' energy: -25.208 flat angles P-C4'-P energy: -12.876 tors. eta vs tors. theta energy: -39.974 Dist. restrs. and SS energy: 8.366 (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: 1 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -400.037970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.037970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.482612 (E_RNA) where: Base-Base interactions energy: -316.567 where: short stacking energy: -113.624 Base-Backbone interact. energy: 4.831 local terms energy: -99.747478 where: bonds (distance) C4'-P energy: -9.403 bonds (distance) P-C4' energy: -26.093 flat angles C4'-P-C4' energy: -20.125 flat angles P-C4'-P energy: -18.393 tors. eta vs tors. theta energy: -25.733 Dist. restrs. and SS energy: 11.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -535.028119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.028119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.635682 (E_RNA) where: Base-Base interactions energy: -388.231 where: short stacking energy: -142.756 Base-Backbone interact. energy: -0.025 local terms energy: -149.379516 where: bonds (distance) C4'-P energy: -22.980 bonds (distance) P-C4' energy: -30.174 flat angles C4'-P-C4' energy: -31.201 flat angles P-C4'-P energy: -25.089 tors. eta vs tors. theta energy: -39.935 Dist. restrs. and SS energy: 2.608 (S_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: 13 Temperature: 0.950000 Total energy: -534.498206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.498206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.641328 (E_RNA) where: Base-Base interactions energy: -387.525 where: short stacking energy: -144.221 Base-Backbone interact. energy: -0.883 local terms energy: -148.233761 where: bonds (distance) C4'-P energy: -29.120 bonds (distance) P-C4' energy: -30.122 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -17.031 tors. eta vs tors. theta energy: -39.743 Dist. restrs. and SS energy: 2.143 (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: 9 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -492.312800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.312800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.608119 (E_RNA) where: Base-Base interactions energy: -354.083 where: short stacking energy: -130.901 Base-Backbone interact. energy: -0.332 local terms energy: -143.192989 where: bonds (distance) C4'-P energy: -30.208 bonds (distance) P-C4' energy: -24.895 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -22.680 tors. eta vs tors. theta energy: -34.059 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: 4, replica: 2 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -533.944145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.944145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.279166 (E_RNA) where: Base-Base interactions energy: -396.308 where: short stacking energy: -144.963 Base-Backbone interact. energy: -0.447 local terms energy: -138.318456 where: bonds (distance) C4'-P energy: -29.066 bonds (distance) P-C4' energy: -23.575 flat angles C4'-P-C4' energy: -25.023 flat angles P-C4'-P energy: -19.630 tors. eta vs tors. theta energy: -41.024 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.795 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -458.621520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.621520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.809697 (E_RNA) where: Base-Base interactions energy: -345.478 where: short stacking energy: -123.046 Base-Backbone interact. energy: -0.792 local terms energy: -121.539185 where: bonds (distance) C4'-P energy: -29.960 bonds (distance) P-C4' energy: -29.250 flat angles C4'-P-C4' energy: -16.362 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -24.052 Dist. restrs. and SS energy: 9.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -497.450022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.450022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.829174 (E_RNA) where: Base-Base interactions energy: -376.830 where: short stacking energy: -136.280 Base-Backbone interact. energy: -0.227 local terms energy: -127.772391 where: bonds (distance) C4'-P energy: -23.213 bonds (distance) P-C4' energy: -23.050 flat angles C4'-P-C4' energy: -27.746 flat angles P-C4'-P energy: -17.743 tors. eta vs tors. theta energy: -36.020 Dist. restrs. and SS energy: 7.379 (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: 10 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -473.586168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.586168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.278642 (E_RNA) where: Base-Base interactions energy: -358.054 where: short stacking energy: -130.837 Base-Backbone interact. energy: -1.027 local terms energy: -117.197943 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -19.876 flat angles C4'-P-C4' energy: -27.854 flat angles P-C4'-P energy: -9.706 tors. eta vs tors. theta energy: -33.056 Dist. restrs. and SS energy: 2.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -463.580928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.580928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.915470 (E_RNA) where: Base-Base interactions energy: -342.449 where: short stacking energy: -125.801 Base-Backbone interact. energy: -0.606 local terms energy: -128.860468 where: bonds (distance) C4'-P energy: -20.314 bonds (distance) P-C4' energy: -29.942 flat angles C4'-P-C4' energy: -25.274 flat angles P-C4'-P energy: -17.177 tors. eta vs tors. theta energy: -36.153 Dist. restrs. and SS energy: 8.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -467.915249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.915249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.096340 (E_RNA) where: Base-Base interactions energy: -343.852 where: short stacking energy: -132.044 Base-Backbone interact. energy: -0.002 local terms energy: -127.241782 where: bonds (distance) C4'-P energy: -19.251 bonds (distance) P-C4' energy: -29.416 flat angles C4'-P-C4' energy: -21.868 flat angles P-C4'-P energy: -15.692 tors. eta vs tors. theta energy: -41.014 Dist. restrs. and SS energy: 3.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -381.926319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.926319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.077663 (E_RNA) where: Base-Base interactions energy: -293.525 where: short stacking energy: -107.587 Base-Backbone interact. energy: -0.485 local terms energy: -96.067358 where: bonds (distance) C4'-P energy: -20.629 bonds (distance) P-C4' energy: -12.022 flat angles C4'-P-C4' energy: -23.114 flat angles P-C4'-P energy: -12.761 tors. eta vs tors. theta energy: -27.541 Dist. restrs. and SS energy: 8.151 (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: 14 Temperature: 0.900000 Total energy: -550.321385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.321385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.363029 (E_RNA) where: Base-Base interactions energy: -398.010 where: short stacking energy: -144.205 Base-Backbone interact. energy: -0.962 local terms energy: -152.391118 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -32.106 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -42.835 Dist. restrs. and SS energy: 1.042 (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: 7 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -525.545619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.545619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.818806 (E_RNA) where: Base-Base interactions energy: -388.235 where: short stacking energy: -144.089 Base-Backbone interact. energy: 1.665 local terms energy: -141.248580 where: bonds (distance) C4'-P energy: -23.501 bonds (distance) P-C4' energy: -29.590 flat angles C4'-P-C4' energy: -29.294 flat angles P-C4'-P energy: -19.138 tors. eta vs tors. theta energy: -39.725 Dist. restrs. and SS energy: 2.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -566.434231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.434231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.165788 (E_RNA) where: Base-Base interactions energy: -422.169 where: short stacking energy: -152.471 Base-Backbone interact. energy: 0.256 local terms energy: -147.168575 where: bonds (distance) C4'-P energy: -29.058 bonds (distance) P-C4' energy: -28.215 flat angles C4'-P-C4' energy: -26.256 flat angles P-C4'-P energy: -22.022 tors. eta vs tors. theta energy: -41.617 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.917 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -484.934065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.934065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.522222 (E_RNA) where: Base-Base interactions energy: -360.435 where: short stacking energy: -132.271 Base-Backbone interact. energy: -1.559 local terms energy: -131.527446 where: bonds (distance) C4'-P energy: -21.151 bonds (distance) P-C4' energy: -29.105 flat angles C4'-P-C4' energy: -24.199 flat angles P-C4'-P energy: -19.726 tors. eta vs tors. theta energy: -37.346 Dist. restrs. and SS energy: 8.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -521.203814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.203814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.484430 (E_RNA) where: Base-Base interactions energy: -390.564 where: short stacking energy: -141.365 Base-Backbone interact. energy: 0.192 local terms energy: -133.112698 where: bonds (distance) C4'-P energy: -14.629 bonds (distance) P-C4' energy: -24.176 flat angles C4'-P-C4' energy: -32.863 flat angles P-C4'-P energy: -21.322 tors. eta vs tors. theta energy: -40.122 Dist. restrs. and SS energy: 2.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -439.834502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.834502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.852749 (E_RNA) where: Base-Base interactions energy: -332.493 where: short stacking energy: -120.478 Base-Backbone interact. energy: -0.826 local terms energy: -110.532878 where: bonds (distance) C4'-P energy: -20.981 bonds (distance) P-C4' energy: -28.072 flat angles C4'-P-C4' energy: -18.392 flat angles P-C4'-P energy: -18.826 tors. eta vs tors. theta energy: -24.262 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: 7, replica: 5 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -451.378538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.378538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.781904 (E_RNA) where: Base-Base interactions energy: -330.224 where: short stacking energy: -121.607 Base-Backbone interact. energy: 0.836 local terms energy: -134.394374 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -24.767 flat angles C4'-P-C4' energy: -30.240 flat angles P-C4'-P energy: -22.023 tors. eta vs tors. theta energy: -37.018 Dist. restrs. and SS energy: 12.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -453.737438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.737438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.330510 (E_RNA) where: Base-Base interactions energy: -337.479 where: short stacking energy: -121.993 Base-Backbone interact. energy: 5.636 local terms energy: -127.486859 where: bonds (distance) C4'-P energy: -28.780 bonds (distance) P-C4' energy: -26.191 flat angles C4'-P-C4' energy: -28.510 flat angles P-C4'-P energy: -13.943 tors. eta vs tors. theta energy: -30.063 Dist. restrs. and SS energy: 5.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -507.626927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.626927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.051301 (E_RNA) where: Base-Base interactions energy: -385.986 where: short stacking energy: -145.900 Base-Backbone interact. energy: -0.063 local terms energy: -122.002451 where: bonds (distance) C4'-P energy: -18.960 bonds (distance) P-C4' energy: -19.743 flat angles C4'-P-C4' energy: -30.021 flat angles P-C4'-P energy: -11.421 tors. eta vs tors. theta energy: -41.858 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -381.728344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.728344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.147289 (E_RNA) where: Base-Base interactions energy: -284.065 where: short stacking energy: -95.052 Base-Backbone interact. energy: -1.093 local terms energy: -106.989714 where: bonds (distance) C4'-P energy: -19.929 bonds (distance) P-C4' energy: -22.008 flat angles C4'-P-C4' energy: -19.538 flat angles P-C4'-P energy: -16.153 tors. eta vs tors. theta energy: -29.361 Dist. restrs. and SS energy: 10.419 (S_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: 15 Temperature: 0.900000 Total energy: -555.754306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.754306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.189266 (E_RNA) where: Base-Base interactions energy: -402.922 where: short stacking energy: -146.870 Base-Backbone interact. energy: -0.102 local terms energy: -155.164905 where: bonds (distance) C4'-P energy: -30.489 bonds (distance) P-C4' energy: -29.518 flat angles C4'-P-C4' energy: -30.025 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -42.610 Dist. restrs. and SS energy: 2.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -564.810145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.810145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.916759 (E_RNA) where: Base-Base interactions energy: -422.026 where: short stacking energy: -153.813 Base-Backbone interact. energy: -0.506 local terms energy: -143.306047 where: bonds (distance) C4'-P energy: -23.362 bonds (distance) P-C4' energy: -24.417 flat angles C4'-P-C4' energy: -30.017 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -43.388 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.921 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -516.275633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.275633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.933576 (E_RNA) where: Base-Base interactions energy: -373.803 where: short stacking energy: -132.936 Base-Backbone interact. energy: -0.173 local terms energy: -144.957722 where: bonds (distance) C4'-P energy: -25.571 bonds (distance) P-C4' energy: -32.276 flat angles C4'-P-C4' energy: -24.321 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -40.441 Dist. restrs. and SS energy: 2.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -527.957602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.957602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.575314 (E_RNA) where: Base-Base interactions energy: -392.650 where: short stacking energy: -148.651 Base-Backbone interact. energy: -0.011 local terms energy: -136.914640 where: bonds (distance) C4'-P energy: -27.868 bonds (distance) P-C4' energy: -21.438 flat angles C4'-P-C4' energy: -29.333 flat angles P-C4'-P energy: -19.581 tors. eta vs tors. theta energy: -38.695 Dist. restrs. and SS energy: 1.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -474.693870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.693870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.124637 (E_RNA) where: Base-Base interactions energy: -344.943 where: short stacking energy: -129.174 Base-Backbone interact. energy: -0.370 local terms energy: -134.024297 where: bonds (distance) C4'-P energy: -22.872 bonds (distance) P-C4' energy: -27.722 flat angles C4'-P-C4' energy: -28.910 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -33.934 Dist. restrs. and SS energy: 3.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.213 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -472.937683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.937683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.290788 (E_RNA) where: Base-Base interactions energy: -343.951 where: short stacking energy: -128.099 Base-Backbone interact. energy: -0.522 local terms energy: -137.818380 where: bonds (distance) C4'-P energy: -28.694 bonds (distance) P-C4' energy: -24.405 flat angles C4'-P-C4' energy: -26.745 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -36.218 Dist. restrs. and SS energy: 9.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -435.195995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.195995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.518896 (E_RNA) where: Base-Base interactions energy: -323.224 where: short stacking energy: -112.830 Base-Backbone interact. energy: -1.021 local terms energy: -118.273609 where: bonds (distance) C4'-P energy: -18.887 bonds (distance) P-C4' energy: -32.719 flat angles C4'-P-C4' energy: -21.452 flat angles P-C4'-P energy: -13.366 tors. eta vs tors. theta energy: -31.850 Dist. restrs. and SS energy: 7.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -546.160658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.160658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.329431 (E_RNA) where: Base-Base interactions energy: -410.727 where: short stacking energy: -154.317 Base-Backbone interact. energy: -0.006 local terms energy: -135.597127 where: bonds (distance) C4'-P energy: -18.402 bonds (distance) P-C4' energy: -24.054 flat angles C4'-P-C4' energy: -28.466 flat angles P-C4'-P energy: -18.345 tors. eta vs tors. theta energy: -46.330 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -475.038118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.038118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.682063 (E_RNA) where: Base-Base interactions energy: -359.640 where: short stacking energy: -117.033 Base-Backbone interact. energy: -0.591 local terms energy: -119.451216 where: bonds (distance) C4'-P energy: -17.568 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -28.544 flat angles P-C4'-P energy: -14.239 tors. eta vs tors. theta energy: -31.734 Dist. restrs. and SS energy: 4.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -431.058236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.058236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.862066 (E_RNA) where: Base-Base interactions energy: -315.611 where: short stacking energy: -119.813 Base-Backbone interact. energy: -0.307 local terms energy: -120.943683 where: bonds (distance) C4'-P energy: -17.565 bonds (distance) P-C4' energy: -32.823 flat angles C4'-P-C4' energy: -24.585 flat angles P-C4'-P energy: -16.661 tors. eta vs tors. theta energy: -29.310 Dist. restrs. and SS energy: 5.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -579.096492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.096492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.407045 (E_RNA) where: Base-Base interactions energy: -422.031 where: short stacking energy: -151.732 Base-Backbone interact. energy: -0.572 local terms energy: -156.803911 where: bonds (distance) C4'-P energy: -28.035 bonds (distance) P-C4' energy: -31.974 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -42.644 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: 16 Temperature: 0.950000 Total energy: -552.157372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.157372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.788159 (E_RNA) where: Base-Base interactions energy: -407.962 where: short stacking energy: -149.060 Base-Backbone interact. energy: 0.086 local terms energy: -144.912269 where: bonds (distance) C4'-P energy: -28.536 bonds (distance) P-C4' energy: -22.750 flat angles C4'-P-C4' energy: -35.060 flat angles P-C4'-P energy: -18.085 tors. eta vs tors. theta energy: -40.482 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -522.471242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.471242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.410076 (E_RNA) where: Base-Base interactions energy: -378.818 where: short stacking energy: -140.458 Base-Backbone interact. energy: -0.202 local terms energy: -146.390095 where: bonds (distance) C4'-P energy: -26.919 bonds (distance) P-C4' energy: -29.184 flat angles C4'-P-C4' energy: -28.163 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: -40.880 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: 4, replica: 6 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -521.429845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.429845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.739412 (E_RNA) where: Base-Base interactions energy: -387.660 where: short stacking energy: -142.480 Base-Backbone interact. energy: 0.427 local terms energy: -136.506195 where: bonds (distance) C4'-P energy: -23.731 bonds (distance) P-C4' energy: -25.951 flat angles C4'-P-C4' energy: -33.475 flat angles P-C4'-P energy: -18.265 tors. eta vs tors. theta energy: -35.084 Dist. restrs. and SS energy: 2.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -477.167718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.167718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.221386 (E_RNA) where: Base-Base interactions energy: -351.595 where: short stacking energy: -134.394 Base-Backbone interact. energy: 0.653 local terms energy: -139.279181 where: bonds (distance) C4'-P energy: -24.336 bonds (distance) P-C4' energy: -23.682 flat angles C4'-P-C4' energy: -30.673 flat angles P-C4'-P energy: -16.203 tors. eta vs tors. theta energy: -44.385 Dist. restrs. and SS energy: 13.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -473.096511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.096511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.146446 (E_RNA) where: Base-Base interactions energy: -344.303 where: short stacking energy: -127.109 Base-Backbone interact. energy: -0.891 local terms energy: -135.371233 where: bonds (distance) C4'-P energy: -25.998 bonds (distance) P-C4' energy: -30.311 flat angles C4'-P-C4' energy: -32.087 flat angles P-C4'-P energy: -19.925 tors. eta vs tors. theta energy: -27.050 Dist. restrs. and SS energy: 7.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.420 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -551.415205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.415205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.743202 (E_RNA) where: Base-Base interactions energy: -404.398 where: short stacking energy: -152.779 Base-Backbone interact. energy: -0.000 local terms energy: -147.344669 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -22.825 flat angles C4'-P-C4' energy: -30.829 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -47.818 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -437.780641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.780641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.560161 (E_RNA) where: Base-Base interactions energy: -339.618 where: short stacking energy: -127.199 Base-Backbone interact. energy: 0.320 local terms energy: -105.261962 where: bonds (distance) C4'-P energy: -17.925 bonds (distance) P-C4' energy: -13.190 flat angles C4'-P-C4' energy: -30.342 flat angles P-C4'-P energy: -8.948 tors. eta vs tors. theta energy: -34.857 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: 9, replica: 1 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -461.226544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.226544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.177252 (E_RNA) where: Base-Base interactions energy: -346.783 where: short stacking energy: -124.768 Base-Backbone interact. energy: 0.243 local terms energy: -115.637514 where: bonds (distance) C4'-P energy: -15.903 bonds (distance) P-C4' energy: -23.891 flat angles C4'-P-C4' energy: -27.621 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -28.659 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -450.795622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.795622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.529332 (E_RNA) where: Base-Base interactions energy: -337.095 where: short stacking energy: -116.984 Base-Backbone interact. energy: 0.306 local terms energy: -117.739786 where: bonds (distance) C4'-P energy: -19.435 bonds (distance) P-C4' energy: -25.330 flat angles C4'-P-C4' energy: -24.324 flat angles P-C4'-P energy: -18.603 tors. eta vs tors. theta energy: -30.048 Dist. restrs. and SS energy: 3.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -581.459568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.459568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.536182 (E_RNA) where: Base-Base interactions energy: -432.551 where: short stacking energy: -161.902 Base-Backbone interact. energy: -0.439 local terms energy: -148.546555 where: bonds (distance) C4'-P energy: -18.766 bonds (distance) P-C4' energy: -31.661 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -42.808 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: 8 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -538.510548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.510548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.582296 (E_RNA) where: Base-Base interactions energy: -401.103 where: short stacking energy: -156.619 Base-Backbone interact. energy: -0.747 local terms energy: -139.732061 where: bonds (distance) C4'-P energy: -21.950 bonds (distance) P-C4' energy: -24.353 flat angles C4'-P-C4' energy: -28.470 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -42.390 Dist. restrs. and SS energy: 3.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -519.341753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.341753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.456433 (E_RNA) where: Base-Base interactions energy: -380.755 where: short stacking energy: -136.290 Base-Backbone interact. energy: 1.191 local terms energy: -144.892574 where: bonds (distance) C4'-P energy: -28.379 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -24.962 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -42.709 Dist. restrs. and SS energy: 5.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -530.705133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.705133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.116843 (E_RNA) where: Base-Base interactions energy: -393.455 where: short stacking energy: -143.695 Base-Backbone interact. energy: -0.007 local terms energy: -138.654441 where: bonds (distance) C4'-P energy: -27.639 bonds (distance) P-C4' energy: -31.035 flat angles C4'-P-C4' energy: -25.648 flat angles P-C4'-P energy: -18.248 tors. eta vs tors. theta energy: -36.086 Dist. restrs. and SS energy: 1.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -481.500036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.500036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.662986 (E_RNA) where: Base-Base interactions energy: -363.255 where: short stacking energy: -135.671 Base-Backbone interact. energy: -0.485 local terms energy: -126.922938 where: bonds (distance) C4'-P energy: -23.938 bonds (distance) P-C4' energy: -28.456 flat angles C4'-P-C4' energy: -22.208 flat angles P-C4'-P energy: -16.418 tors. eta vs tors. theta energy: -35.903 Dist. restrs. and SS energy: 9.163 (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: 3 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -543.187833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.187833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.411857 (E_RNA) where: Base-Base interactions energy: -410.339 where: short stacking energy: -149.813 Base-Backbone interact. energy: -0.294 local terms energy: -132.779197 where: bonds (distance) C4'-P energy: -14.933 bonds (distance) P-C4' energy: -25.065 flat angles C4'-P-C4' energy: -32.166 flat angles P-C4'-P energy: -14.019 tors. eta vs tors. theta energy: -46.597 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -470.675809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.675809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.184385 (E_RNA) where: Base-Base interactions energy: -345.914 where: short stacking energy: -120.925 Base-Backbone interact. energy: -0.719 local terms energy: -128.439053 where: bonds (distance) C4'-P energy: -19.695 bonds (distance) P-C4' energy: -25.083 flat angles C4'-P-C4' energy: -29.418 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -34.244 Dist. restrs. and SS energy: 3.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.887 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -493.322497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.322497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.066378 (E_RNA) where: Base-Base interactions energy: -365.496 where: short stacking energy: -137.131 Base-Backbone interact. energy: -0.984 local terms energy: -127.586260 where: bonds (distance) C4'-P energy: -19.871 bonds (distance) P-C4' energy: -26.412 flat angles C4'-P-C4' energy: -28.698 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -30.063 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: 9, replica: 4 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -490.920180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.920180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.825358 (E_RNA) where: Base-Base interactions energy: -366.615 where: short stacking energy: -134.986 Base-Backbone interact. energy: -0.564 local terms energy: -126.646313 where: bonds (distance) C4'-P energy: -27.598 bonds (distance) P-C4' energy: -22.908 flat angles C4'-P-C4' energy: -24.853 flat angles P-C4'-P energy: -15.256 tors. eta vs tors. theta energy: -36.032 Dist. restrs. and SS energy: 2.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -460.745481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.745481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.452693 (E_RNA) where: Base-Base interactions energy: -346.787 where: short stacking energy: -126.044 Base-Backbone interact. energy: -0.631 local terms energy: -116.034543 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -23.414 flat angles C4'-P-C4' energy: -25.579 flat angles P-C4'-P energy: -9.145 tors. eta vs tors. theta energy: -33.458 Dist. restrs. and SS energy: 2.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -555.612016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.612016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.371179 (E_RNA) where: Base-Base interactions energy: -397.694 where: short stacking energy: -146.329 Base-Backbone interact. energy: -2.511 local terms energy: -157.166571 where: bonds (distance) C4'-P energy: -27.482 bonds (distance) P-C4' energy: -31.309 flat angles C4'-P-C4' energy: -33.860 flat angles P-C4'-P energy: -21.334 tors. eta vs tors. theta energy: -43.182 Dist. restrs. and SS energy: 1.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -576.398331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.398331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.568793 (E_RNA) where: Base-Base interactions energy: -418.413 where: short stacking energy: -154.177 Base-Backbone interact. energy: -0.636 local terms energy: -157.519070 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -32.836 flat angles C4'-P-C4' energy: -28.775 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: -45.149 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: 6 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -539.554549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.554549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.592563 (E_RNA) where: Base-Base interactions energy: -400.535 where: short stacking energy: -150.140 Base-Backbone interact. energy: -0.077 local terms energy: -140.979779 where: bonds (distance) C4'-P energy: -30.750 bonds (distance) P-C4' energy: -26.026 flat angles C4'-P-C4' energy: -27.774 flat angles P-C4'-P energy: -19.029 tors. eta vs tors. theta energy: -37.400 Dist. restrs. and SS energy: 2.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -514.094142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.094142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.691050 (E_RNA) where: Base-Base interactions energy: -368.861 where: short stacking energy: -137.773 Base-Backbone interact. energy: -0.126 local terms energy: -148.704198 where: bonds (distance) C4'-P energy: -30.725 bonds (distance) P-C4' energy: -25.711 flat angles C4'-P-C4' energy: -28.736 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -39.698 Dist. restrs. and SS energy: 3.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -574.837625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.837625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.954641 (E_RNA) where: Base-Base interactions energy: -420.441 where: short stacking energy: -161.212 Base-Backbone interact. energy: -0.003 local terms energy: -154.511056 where: bonds (distance) C4'-P energy: -26.401 bonds (distance) P-C4' energy: -27.788 flat angles C4'-P-C4' energy: -27.750 flat angles P-C4'-P energy: -23.757 tors. eta vs tors. theta energy: -48.814 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -569.913861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.913861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.384421 (E_RNA) where: Base-Base interactions energy: -412.881 where: short stacking energy: -152.985 Base-Backbone interact. energy: -0.042 local terms energy: -157.461415 where: bonds (distance) C4'-P energy: -23.116 bonds (distance) P-C4' energy: -30.382 flat angles C4'-P-C4' energy: -32.517 flat angles P-C4'-P energy: -22.867 tors. eta vs tors. theta energy: -48.580 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -479.213136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.213136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.070116 (E_RNA) where: Base-Base interactions energy: -350.818 where: short stacking energy: -129.235 Base-Backbone interact. energy: -0.553 local terms energy: -128.699216 where: bonds (distance) C4'-P energy: -24.863 bonds (distance) P-C4' energy: -27.418 flat angles C4'-P-C4' energy: -25.478 flat angles P-C4'-P energy: -18.059 tors. eta vs tors. theta energy: -32.881 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: 8, replica: 9 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -479.170773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.170773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.821647 (E_RNA) where: Base-Base interactions energy: -355.425 where: short stacking energy: -136.596 Base-Backbone interact. energy: 0.532 local terms energy: -128.492823 where: bonds (distance) C4'-P energy: -19.035 bonds (distance) P-C4' energy: -20.148 flat angles C4'-P-C4' energy: -27.370 flat angles P-C4'-P energy: -23.017 tors. eta vs tors. theta energy: -38.924 Dist. restrs. and SS energy: 3.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.565 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -493.986486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.986486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.625712 (E_RNA) where: Base-Base interactions energy: -356.010 where: short stacking energy: -128.254 Base-Backbone interact. energy: -0.934 local terms energy: -140.681961 where: bonds (distance) C4'-P energy: -27.257 bonds (distance) P-C4' energy: -31.534 flat angles C4'-P-C4' energy: -23.384 flat angles P-C4'-P energy: -19.709 tors. eta vs tors. theta energy: -38.797 Dist. restrs. and SS energy: 3.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -461.258970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.258970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.605646 (E_RNA) where: Base-Base interactions energy: -343.075 where: short stacking energy: -127.648 Base-Backbone interact. energy: -1.228 local terms energy: -125.301924 where: bonds (distance) C4'-P energy: -12.410 bonds (distance) P-C4' energy: -26.117 flat angles C4'-P-C4' energy: -29.489 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -36.300 Dist. restrs. and SS energy: 8.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -547.552303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.552303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.720362 (E_RNA) where: Base-Base interactions energy: -406.590 where: short stacking energy: -150.143 Base-Backbone interact. energy: -1.389 local terms energy: -144.741543 where: bonds (distance) C4'-P energy: -23.033 bonds (distance) P-C4' energy: -28.791 flat angles C4'-P-C4' energy: -29.612 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -43.416 Dist. restrs. and SS energy: 5.168 (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: 2 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -583.731174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.731174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.068041 (E_RNA) where: Base-Base interactions energy: -418.181 where: short stacking energy: -153.759 Base-Backbone interact. energy: -0.380 local terms energy: -165.507595 where: bonds (distance) C4'-P energy: -31.690 bonds (distance) P-C4' energy: -29.701 flat angles C4'-P-C4' energy: -30.988 flat angles P-C4'-P energy: -29.184 tors. eta vs tors. theta energy: -43.944 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -543.669632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.669632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.900114 (E_RNA) where: Base-Base interactions energy: -396.071 where: short stacking energy: -152.171 Base-Backbone interact. energy: -0.822 local terms energy: -150.007180 where: bonds (distance) C4'-P energy: -32.245 bonds (distance) P-C4' energy: -28.567 flat angles C4'-P-C4' energy: -30.705 flat angles P-C4'-P energy: -19.324 tors. eta vs tors. theta energy: -39.167 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: 4, replica: 3 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -583.508538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.508538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.945087 (E_RNA) where: Base-Base interactions energy: -432.497 where: short stacking energy: -163.007 Base-Backbone interact. energy: -0.003 local terms energy: -151.445416 where: bonds (distance) C4'-P energy: -26.609 bonds (distance) P-C4' energy: -24.841 flat angles C4'-P-C4' energy: -31.292 flat angles P-C4'-P energy: -17.681 tors. eta vs tors. theta energy: -51.023 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: 19 Temperature: 1.100000 Total energy: -504.399665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.399665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.405323 (E_RNA) where: Base-Base interactions energy: -375.575 where: short stacking energy: -140.240 Base-Backbone interact. energy: -0.092 local terms energy: -133.738224 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -26.722 flat angles C4'-P-C4' energy: -23.264 flat angles P-C4'-P energy: -15.404 tors. eta vs tors. theta energy: -40.939 Dist. restrs. and SS energy: 5.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -569.689907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.689907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.248626 (E_RNA) where: Base-Base interactions energy: -418.641 where: short stacking energy: -157.294 Base-Backbone interact. energy: -0.002 local terms energy: -151.606015 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -24.586 flat angles C4'-P-C4' energy: -29.628 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -47.480 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -482.989627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.989627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.391799 (E_RNA) where: Base-Base interactions energy: -353.295 where: short stacking energy: -131.106 Base-Backbone interact. energy: -0.394 local terms energy: -133.702977 where: bonds (distance) C4'-P energy: -23.505 bonds (distance) P-C4' energy: -30.300 flat angles C4'-P-C4' energy: -24.262 flat angles P-C4'-P energy: -21.882 tors. eta vs tors. theta energy: -33.755 Dist. restrs. and SS energy: 4.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -500.184865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.184865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.016840 (E_RNA) where: Base-Base interactions energy: -374.146 where: short stacking energy: -135.379 Base-Backbone interact. energy: -0.543 local terms energy: -131.327730 where: bonds (distance) C4'-P energy: -22.663 bonds (distance) P-C4' energy: -27.865 flat angles C4'-P-C4' energy: -23.998 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: -35.061 Dist. restrs. and SS energy: 5.832 (S_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: 19 Temperature: 1.300000 Total energy: -468.035715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.035715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.405695 (E_RNA) where: Base-Base interactions energy: -341.685 where: short stacking energy: -129.932 Base-Backbone interact. energy: -0.275 local terms energy: -134.322532 where: bonds (distance) C4'-P energy: -27.112 bonds (distance) P-C4' energy: -25.428 flat angles C4'-P-C4' energy: -26.990 flat angles P-C4'-P energy: -18.817 tors. eta vs tors. theta energy: -35.975 Dist. restrs. and SS energy: 6.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.876 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -492.514477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.514477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.589919 (E_RNA) where: Base-Base interactions energy: -369.414 where: short stacking energy: -142.338 Base-Backbone interact. energy: 6.024 local terms energy: -133.199912 where: bonds (distance) C4'-P energy: -22.704 bonds (distance) P-C4' energy: -28.043 flat angles C4'-P-C4' energy: -28.286 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -32.714 Dist. restrs. and SS energy: 4.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -587.394357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.394357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.136735 (E_RNA) where: Base-Base interactions energy: -427.875 where: short stacking energy: -159.447 Base-Backbone interact. energy: -0.287 local terms energy: -159.975090 where: bonds (distance) C4'-P energy: -28.607 bonds (distance) P-C4' energy: -31.737 flat angles C4'-P-C4' energy: -31.683 flat angles P-C4'-P energy: -23.279 tors. eta vs tors. theta energy: -44.669 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: 2, replica: 8 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -543.490219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.490219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.554197 (E_RNA) where: Base-Base interactions energy: -394.436 where: short stacking energy: -148.252 Base-Backbone interact. energy: 0.912 local terms energy: -153.029983 where: bonds (distance) C4'-P energy: -26.235 bonds (distance) P-C4' energy: -32.405 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -21.065 tors. eta vs tors. theta energy: -41.653 Dist. restrs. and SS energy: 3.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -592.253871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.253871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.706740 (E_RNA) where: Base-Base interactions energy: -425.875 where: short stacking energy: -158.315 Base-Backbone interact. energy: -0.001 local terms energy: -166.831321 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -32.390 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -50.634 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -541.428597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.428597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.981268 (E_RNA) where: Base-Base interactions energy: -400.990 where: short stacking energy: -149.039 Base-Backbone interact. energy: 2.952 local terms energy: -143.943709 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -26.203 flat angles C4'-P-C4' energy: -33.076 flat angles P-C4'-P energy: -21.260 tors. eta vs tors. theta energy: -39.179 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -575.535116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.535116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.646992 (E_RNA) where: Base-Base interactions energy: -416.135 where: short stacking energy: -160.999 Base-Backbone interact. energy: -0.013 local terms energy: -159.499339 where: bonds (distance) C4'-P energy: -29.522 bonds (distance) P-C4' energy: -30.608 flat angles C4'-P-C4' energy: -28.536 flat angles P-C4'-P energy: -23.304 tors. eta vs tors. theta energy: -47.529 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -490.575856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.575856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.440996 (E_RNA) where: Base-Base interactions energy: -368.453 where: short stacking energy: -140.166 Base-Backbone interact. energy: 0.597 local terms energy: -130.584916 where: bonds (distance) C4'-P energy: -20.667 bonds (distance) P-C4' energy: -22.877 flat angles C4'-P-C4' energy: -24.029 flat angles P-C4'-P energy: -24.073 tors. eta vs tors. theta energy: -38.938 Dist. restrs. and SS energy: 7.865 (S_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: 20 Temperature: 1.200000 Total energy: -484.477736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.477736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.807033 (E_RNA) where: Base-Base interactions energy: -365.773 where: short stacking energy: -140.072 Base-Backbone interact. energy: 0.048 local terms energy: -121.082018 where: bonds (distance) C4'-P energy: -21.851 bonds (distance) P-C4' energy: -27.988 flat angles C4'-P-C4' energy: -23.244 flat angles P-C4'-P energy: -16.275 tors. eta vs tors. theta energy: -31.723 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: 8, replica: 4 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -500.487565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.487565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.802399 (E_RNA) where: Base-Base interactions energy: -373.826 where: short stacking energy: -140.931 Base-Backbone interact. energy: -0.582 local terms energy: -133.393432 where: bonds (distance) C4'-P energy: -18.940 bonds (distance) P-C4' energy: -21.904 flat angles C4'-P-C4' energy: -31.193 flat angles P-C4'-P energy: -21.138 tors. eta vs tors. theta energy: -40.219 Dist. restrs. and SS energy: 7.315 (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: 9 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -480.258915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.258915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.318813 (E_RNA) where: Base-Base interactions energy: -363.082 where: short stacking energy: -139.399 Base-Backbone interact. energy: 0.795 local terms energy: -127.031572 where: bonds (distance) C4'-P energy: -16.577 bonds (distance) P-C4' energy: -26.511 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -15.146 tors. eta vs tors. theta energy: -38.019 Dist. restrs. and SS energy: 9.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -477.570325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.570325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.789681 (E_RNA) where: Base-Base interactions energy: -354.351 where: short stacking energy: -127.520 Base-Backbone interact. energy: -0.589 local terms energy: -125.849072 where: bonds (distance) C4'-P energy: -21.076 bonds (distance) P-C4' energy: -20.455 flat angles C4'-P-C4' energy: -31.267 flat angles P-C4'-P energy: -20.315 tors. eta vs tors. theta energy: -32.736 Dist. restrs. and SS energy: 3.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -588.080182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.080182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.186686 (E_RNA) where: Base-Base interactions energy: -429.032 where: short stacking energy: -160.028 Base-Backbone interact. energy: -0.277 local terms energy: -158.877492 where: bonds (distance) C4'-P energy: -25.454 bonds (distance) P-C4' energy: -28.780 flat angles C4'-P-C4' energy: -33.510 flat angles P-C4'-P energy: -23.348 tors. eta vs tors. theta energy: -47.786 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -598.442746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.442746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.836268 (E_RNA) where: Base-Base interactions energy: -428.065 where: short stacking energy: -160.063 Base-Backbone interact. energy: -0.212 local terms energy: -170.559561 where: bonds (distance) C4'-P energy: -29.125 bonds (distance) P-C4' energy: -26.371 flat angles C4'-P-C4' energy: -36.011 flat angles P-C4'-P energy: -28.689 tors. eta vs tors. theta energy: -50.362 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -527.206227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.206227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.364635 (E_RNA) where: Base-Base interactions energy: -393.825 where: short stacking energy: -147.720 Base-Backbone interact. energy: -0.410 local terms energy: -135.129905 where: bonds (distance) C4'-P energy: -29.721 bonds (distance) P-C4' energy: -28.992 flat angles C4'-P-C4' energy: -20.521 flat angles P-C4'-P energy: -15.588 tors. eta vs tors. theta energy: -40.308 Dist. restrs. and SS energy: 2.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -593.473244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.473244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.617552 (E_RNA) where: Base-Base interactions energy: -435.409 where: short stacking energy: -163.301 Base-Backbone interact. energy: -0.001 local terms energy: -158.207306 where: bonds (distance) C4'-P energy: -24.861 bonds (distance) P-C4' energy: -28.784 flat angles C4'-P-C4' energy: -29.093 flat angles P-C4'-P energy: -23.669 tors. eta vs tors. theta energy: -51.800 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -521.834191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.834191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.384901 (E_RNA) where: Base-Base interactions energy: -382.830 where: short stacking energy: -146.757 Base-Backbone interact. energy: 0.326 local terms energy: -140.880544 where: bonds (distance) C4'-P energy: -28.471 bonds (distance) P-C4' energy: -27.479 flat angles C4'-P-C4' energy: -26.589 flat angles P-C4'-P energy: -19.379 tors. eta vs tors. theta energy: -38.962 Dist. restrs. and SS energy: 1.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -510.968348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.968348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.918955 (E_RNA) where: Base-Base interactions energy: -391.013 where: short stacking energy: -148.557 Base-Backbone interact. energy: -0.116 local terms energy: -123.789851 where: bonds (distance) C4'-P energy: -25.578 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -10.618 flat angles P-C4'-P energy: -21.226 tors. eta vs tors. theta energy: -40.624 Dist. restrs. and SS energy: 3.951 (S_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: 21 Temperature: 1.200000 Total energy: -484.768467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.768467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.102519 (E_RNA) where: Base-Base interactions energy: -367.987 where: short stacking energy: -124.943 Base-Backbone interact. energy: -0.840 local terms energy: -117.275875 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -24.950 flat angles C4'-P-C4' energy: -22.692 flat angles P-C4'-P energy: -12.975 tors. eta vs tors. theta energy: -29.621 Dist. restrs. and SS energy: 1.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -499.922064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.922064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.291900 (E_RNA) where: Base-Base interactions energy: -369.560 where: short stacking energy: -132.638 Base-Backbone interact. energy: -0.394 local terms energy: -134.337825 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -19.168 flat angles C4'-P-C4' energy: -26.230 flat angles P-C4'-P energy: -19.577 tors. eta vs tors. theta energy: -41.278 Dist. restrs. and SS energy: 4.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -491.967258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.967258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.389331 (E_RNA) where: Base-Base interactions energy: -368.179 where: short stacking energy: -138.335 Base-Backbone interact. energy: 2.099 local terms energy: -132.308881 where: bonds (distance) C4'-P energy: -23.144 bonds (distance) P-C4' energy: -30.832 flat angles C4'-P-C4' energy: -21.291 flat angles P-C4'-P energy: -18.376 tors. eta vs tors. theta energy: -38.667 Dist. restrs. and SS energy: 6.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -481.214985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.214985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.300360 (E_RNA) where: Base-Base interactions energy: -360.853 where: short stacking energy: -140.797 Base-Backbone interact. energy: 1.867 local terms energy: -124.314416 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -25.415 flat angles C4'-P-C4' energy: -28.095 flat angles P-C4'-P energy: -15.858 tors. eta vs tors. theta energy: -33.055 Dist. restrs. and SS energy: 2.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -606.253693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.253693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.486028 (E_RNA) where: Base-Base interactions energy: -438.217 where: short stacking energy: -170.647 Base-Backbone interact. energy: -0.243 local terms energy: -168.026797 where: bonds (distance) C4'-P energy: -28.382 bonds (distance) P-C4' energy: -26.682 flat angles C4'-P-C4' energy: -35.219 flat angles P-C4'-P energy: -26.219 tors. eta vs tors. theta energy: -51.525 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: 22 Temperature: 0.950000 Total energy: -582.761196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.761196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.282816 (E_RNA) where: Base-Base interactions energy: -421.186 where: short stacking energy: -155.166 Base-Backbone interact. energy: -0.214 local terms energy: -161.882480 where: bonds (distance) C4'-P energy: -28.358 bonds (distance) P-C4' energy: -31.281 flat angles C4'-P-C4' energy: -32.351 flat angles P-C4'-P energy: -22.856 tors. eta vs tors. theta energy: -47.037 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -590.971811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.971811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.189570 (E_RNA) where: Base-Base interactions energy: -428.293 where: short stacking energy: -164.105 Base-Backbone interact. energy: -0.036 local terms energy: -162.859816 where: bonds (distance) C4'-P energy: -27.427 bonds (distance) P-C4' energy: -26.851 flat angles C4'-P-C4' energy: -34.002 flat angles P-C4'-P energy: -25.824 tors. eta vs tors. theta energy: -48.757 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: 22 Temperature: 1.050000 Total energy: -526.537167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.537167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.227443 (E_RNA) where: Base-Base interactions energy: -390.195 where: short stacking energy: -144.419 Base-Backbone interact. energy: 0.173 local terms energy: -138.401348 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -29.941 flat angles C4'-P-C4' energy: -29.116 flat angles P-C4'-P energy: -18.266 tors. eta vs tors. theta energy: -39.093 Dist. restrs. and SS energy: 1.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -526.927869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.927869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.182528 (E_RNA) where: Base-Base interactions energy: -384.690 where: short stacking energy: -141.716 Base-Backbone interact. energy: 0.130 local terms energy: -145.622897 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -32.720 flat angles C4'-P-C4' energy: -33.754 flat angles P-C4'-P energy: -17.248 tors. eta vs tors. theta energy: -37.600 Dist. restrs. and SS energy: 3.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -492.632720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.632720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.414204 (E_RNA) where: Base-Base interactions energy: -367.343 where: short stacking energy: -141.186 Base-Backbone interact. energy: -0.369 local terms energy: -135.702725 where: bonds (distance) C4'-P energy: -19.518 bonds (distance) P-C4' energy: -24.771 flat angles C4'-P-C4' energy: -30.831 flat angles P-C4'-P energy: -19.920 tors. eta vs tors. theta energy: -40.663 Dist. restrs. and SS energy: 10.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -529.403040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.403040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.651739 (E_RNA) where: Base-Base interactions energy: -404.854 where: short stacking energy: -149.103 Base-Backbone interact. energy: -0.540 local terms energy: -124.258143 where: bonds (distance) C4'-P energy: -22.106 bonds (distance) P-C4' energy: -18.562 flat angles C4'-P-C4' energy: -19.365 flat angles P-C4'-P energy: -21.246 tors. eta vs tors. theta energy: -42.978 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -471.617491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.617491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.106219 (E_RNA) where: Base-Base interactions energy: -367.009 where: short stacking energy: -139.733 Base-Backbone interact. energy: -0.957 local terms energy: -105.140484 where: bonds (distance) C4'-P energy: -15.832 bonds (distance) P-C4' energy: -22.464 flat angles C4'-P-C4' energy: -23.238 flat angles P-C4'-P energy: -12.399 tors. eta vs tors. theta energy: -31.208 Dist. restrs. and SS energy: 1.489 (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: 10 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -480.772440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.772440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.366915 (E_RNA) where: Base-Base interactions energy: -378.117 where: short stacking energy: -140.658 Base-Backbone interact. energy: 1.282 local terms energy: -109.531965 where: bonds (distance) C4'-P energy: -21.048 bonds (distance) P-C4' energy: -8.888 flat angles C4'-P-C4' energy: -24.765 flat angles P-C4'-P energy: -20.355 tors. eta vs tors. theta energy: -34.475 Dist. restrs. and SS energy: 5.594 (S_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: 22 Temperature: 1.350000 Total energy: -470.689292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.689292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.585718 (E_RNA) where: Base-Base interactions energy: -354.462 where: short stacking energy: -133.055 Base-Backbone interact. energy: -1.463 local terms energy: -126.660720 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -24.670 flat angles C4'-P-C4' energy: -27.794 flat angles P-C4'-P energy: -14.261 tors. eta vs tors. theta energy: -36.536 Dist. restrs. and SS energy: 11.896 (S_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: 23 Temperature: 0.900000 Total energy: -601.245040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.245040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.325472 (E_RNA) where: Base-Base interactions energy: -445.103 where: short stacking energy: -170.999 Base-Backbone interact. energy: -0.004 local terms energy: -156.290689 where: bonds (distance) C4'-P energy: -24.366 bonds (distance) P-C4' energy: -27.340 flat angles C4'-P-C4' energy: -30.830 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -51.049 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -591.095957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.095957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.381741 (E_RNA) where: Base-Base interactions energy: -425.982 where: short stacking energy: -166.046 Base-Backbone interact. energy: -0.000 local terms energy: -165.398901 where: bonds (distance) C4'-P energy: -28.115 bonds (distance) P-C4' energy: -26.112 flat angles C4'-P-C4' energy: -33.215 flat angles P-C4'-P energy: -28.323 tors. eta vs tors. theta energy: -49.633 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -570.744892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.744892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.312298 (E_RNA) where: Base-Base interactions energy: -413.837 where: short stacking energy: -153.452 Base-Backbone interact. energy: -0.747 local terms energy: -156.728334 where: bonds (distance) C4'-P energy: -31.787 bonds (distance) P-C4' energy: -28.014 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -19.543 tors. eta vs tors. theta energy: -47.103 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: 8 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -534.462869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.462869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.693611 (E_RNA) where: Base-Base interactions energy: -388.427 where: short stacking energy: -138.092 Base-Backbone interact. energy: -0.429 local terms energy: -151.533841 where: bonds (distance) C4'-P energy: -26.737 bonds (distance) P-C4' energy: -29.437 flat angles C4'-P-C4' energy: -26.757 flat angles P-C4'-P energy: -25.331 tors. eta vs tors. theta energy: -43.271 Dist. restrs. and SS energy: 5.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.696 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -530.721158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.721158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.800439 (E_RNA) where: Base-Base interactions energy: -394.749 where: short stacking energy: -146.802 Base-Backbone interact. energy: -0.230 local terms energy: -136.954442 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -25.302 flat angles C4'-P-C4' energy: -28.589 flat angles P-C4'-P energy: -16.186 tors. eta vs tors. theta energy: -40.535 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -539.254251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.254251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.509547 (E_RNA) where: Base-Base interactions energy: -409.313 where: short stacking energy: -148.197 Base-Backbone interact. energy: -0.533 local terms energy: -129.663988 where: bonds (distance) C4'-P energy: -24.887 bonds (distance) P-C4' energy: -24.431 flat angles C4'-P-C4' energy: -20.412 flat angles P-C4'-P energy: -18.090 tors. eta vs tors. theta energy: -41.843 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -488.189430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.189430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.883684 (E_RNA) where: Base-Base interactions energy: -360.123 where: short stacking energy: -134.937 Base-Backbone interact. energy: -0.333 local terms energy: -135.427554 where: bonds (distance) C4'-P energy: -25.151 bonds (distance) P-C4' energy: -26.218 flat angles C4'-P-C4' energy: -24.520 flat angles P-C4'-P energy: -19.311 tors. eta vs tors. theta energy: -40.227 Dist. restrs. and SS energy: 7.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -464.303993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.303993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.428570 (E_RNA) where: Base-Base interactions energy: -360.583 where: short stacking energy: -130.851 Base-Backbone interact. energy: -0.499 local terms energy: -109.346132 where: bonds (distance) C4'-P energy: -21.346 bonds (distance) P-C4' energy: -18.088 flat angles C4'-P-C4' energy: -20.330 flat angles P-C4'-P energy: -19.603 tors. eta vs tors. theta energy: -29.979 Dist. restrs. and SS energy: 6.125 (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: 10 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -496.804350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.804350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.183167 (E_RNA) where: Base-Base interactions energy: -371.678 where: short stacking energy: -131.990 Base-Backbone interact. energy: 2.981 local terms energy: -129.486276 where: bonds (distance) C4'-P energy: -22.535 bonds (distance) P-C4' energy: -24.619 flat angles C4'-P-C4' energy: -27.096 flat angles P-C4'-P energy: -17.545 tors. eta vs tors. theta energy: -37.691 Dist. restrs. and SS energy: 1.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -454.737860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.737860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.319176 (E_RNA) where: Base-Base interactions energy: -330.233 where: short stacking energy: -118.281 Base-Backbone interact. energy: -0.522 local terms energy: -134.564813 where: bonds (distance) C4'-P energy: -23.696 bonds (distance) P-C4' energy: -28.218 flat angles C4'-P-C4' energy: -30.034 flat angles P-C4'-P energy: -18.927 tors. eta vs tors. theta energy: -33.690 Dist. restrs. and SS energy: 10.581 (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: 3 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -606.417383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.417383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.557380 (E_RNA) where: Base-Base interactions energy: -438.199 where: short stacking energy: -168.871 Base-Backbone interact. energy: -0.014 local terms energy: -169.463354 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -33.211 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -27.899 tors. eta vs tors. theta energy: -51.126 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.119 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -592.629404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.629404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.660636 (E_RNA) where: Base-Base interactions energy: -437.726 where: short stacking energy: -163.780 Base-Backbone interact. energy: -0.001 local terms energy: -154.932998 where: bonds (distance) C4'-P energy: -26.485 bonds (distance) P-C4' energy: -24.422 flat angles C4'-P-C4' energy: -29.491 flat angles P-C4'-P energy: -26.008 tors. eta vs tors. theta energy: -48.527 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: 24 Temperature: 1.000000 Total energy: -533.932515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.932515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.855105 (E_RNA) where: Base-Base interactions energy: -379.735 where: short stacking energy: -140.229 Base-Backbone interact. energy: -0.508 local terms energy: -155.612372 where: bonds (distance) C4'-P energy: -30.966 bonds (distance) P-C4' energy: -31.784 flat angles C4'-P-C4' energy: -29.722 flat angles P-C4'-P energy: -19.428 tors. eta vs tors. theta energy: -43.712 Dist. restrs. and SS energy: 1.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -556.421339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.421339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.015189 (E_RNA) where: Base-Base interactions energy: -414.476 where: short stacking energy: -158.320 Base-Backbone interact. energy: -0.487 local terms energy: -142.051855 where: bonds (distance) C4'-P energy: -17.779 bonds (distance) P-C4' energy: -28.775 flat angles C4'-P-C4' energy: -31.773 flat angles P-C4'-P energy: -19.971 tors. eta vs tors. theta energy: -43.754 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: 5, replica: 4 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -540.228751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.228751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.460940 (E_RNA) where: Base-Base interactions energy: -400.033 where: short stacking energy: -141.349 Base-Backbone interact. energy: -0.423 local terms energy: -140.681216 where: bonds (distance) C4'-P energy: -21.252 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -26.005 flat angles P-C4'-P energy: -23.934 tors. eta vs tors. theta energy: -41.030 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.676 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -526.918579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.918579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.251795 (E_RNA) where: Base-Base interactions energy: -396.707 where: short stacking energy: -146.766 Base-Backbone interact. energy: -0.008 local terms energy: -131.246317 where: bonds (distance) C4'-P energy: -20.425 bonds (distance) P-C4' energy: -23.767 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -13.007 tors. eta vs tors. theta energy: -43.401 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.710 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -492.528240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.528240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.805447 (E_RNA) where: Base-Base interactions energy: -376.942 where: short stacking energy: -126.423 Base-Backbone interact. energy: 1.727 local terms energy: -118.590484 where: bonds (distance) C4'-P energy: -21.124 bonds (distance) P-C4' energy: -22.338 flat angles C4'-P-C4' energy: -28.902 flat angles P-C4'-P energy: -18.522 tors. eta vs tors. theta energy: -27.704 Dist. restrs. and SS energy: 1.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -473.875604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.875604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.917763 (E_RNA) where: Base-Base interactions energy: -352.392 where: short stacking energy: -129.749 Base-Backbone interact. energy: 1.077 local terms energy: -128.602705 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -21.450 flat angles C4'-P-C4' energy: -28.289 flat angles P-C4'-P energy: -20.100 tors. eta vs tors. theta energy: -36.370 Dist. restrs. and SS energy: 6.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -497.244354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.244354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.719235 (E_RNA) where: Base-Base interactions energy: -380.362 where: short stacking energy: -145.006 Base-Backbone interact. energy: -0.023 local terms energy: -119.334358 where: bonds (distance) C4'-P energy: -19.981 bonds (distance) P-C4' energy: -22.705 flat angles C4'-P-C4' energy: -22.149 flat angles P-C4'-P energy: -16.150 tors. eta vs tors. theta energy: -38.351 Dist. restrs. and SS energy: 2.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -446.247558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.247558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.519197 (E_RNA) where: Base-Base interactions energy: -337.306 where: short stacking energy: -122.402 Base-Backbone interact. energy: -0.446 local terms energy: -118.572247 where: bonds (distance) C4'-P energy: -30.581 bonds (distance) P-C4' energy: -18.729 flat angles C4'-P-C4' energy: -21.684 flat angles P-C4'-P energy: -16.461 tors. eta vs tors. theta energy: -31.116 Dist. restrs. and SS energy: 9.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.804 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -611.530134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.530134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.564949 (E_RNA) where: Base-Base interactions energy: -446.449 where: short stacking energy: -168.924 Base-Backbone interact. energy: -0.002 local terms energy: -166.860902 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -27.065 flat angles C4'-P-C4' energy: -34.370 flat angles P-C4'-P energy: -27.637 tors. eta vs tors. theta energy: -52.954 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.747 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -545.865627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.865627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.073827 (E_RNA) where: Base-Base interactions energy: -408.559 where: short stacking energy: -141.401 Base-Backbone interact. energy: -0.982 local terms energy: -140.533468 where: bonds (distance) C4'-P energy: -23.948 bonds (distance) P-C4' energy: -25.560 flat angles C4'-P-C4' energy: -25.502 flat angles P-C4'-P energy: -24.420 tors. eta vs tors. theta energy: -41.103 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: 3, replica: 5 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -589.005406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.005406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.120678 (E_RNA) where: Base-Base interactions energy: -424.979 where: short stacking energy: -160.854 Base-Backbone interact. energy: -0.005 local terms energy: -164.136061 where: bonds (distance) C4'-P energy: -24.743 bonds (distance) P-C4' energy: -31.238 flat angles C4'-P-C4' energy: -33.204 flat angles P-C4'-P energy: -25.129 tors. eta vs tors. theta energy: -49.821 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: 25 Temperature: 1.050000 Total energy: -558.760194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.760194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.035399 (E_RNA) where: Base-Base interactions energy: -414.975 where: short stacking energy: -155.513 Base-Backbone interact. energy: -1.049 local terms energy: -143.253408 where: bonds (distance) C4'-P energy: -18.069 bonds (distance) P-C4' energy: -28.507 flat angles C4'-P-C4' energy: -32.517 flat angles P-C4'-P energy: -18.739 tors. eta vs tors. theta energy: -45.422 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -548.921839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.921839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.189293 (E_RNA) where: Base-Base interactions energy: -412.250 where: short stacking energy: -152.412 Base-Backbone interact. energy: -0.250 local terms energy: -136.688671 where: bonds (distance) C4'-P energy: -24.048 bonds (distance) P-C4' energy: -21.332 flat angles C4'-P-C4' energy: -27.190 flat angles P-C4'-P energy: -18.475 tors. eta vs tors. theta energy: -45.644 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -478.938805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.938805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.521791 (E_RNA) where: Base-Base interactions energy: -352.072 where: short stacking energy: -132.806 Base-Backbone interact. energy: 0.320 local terms energy: -130.769845 where: bonds (distance) C4'-P energy: -20.310 bonds (distance) P-C4' energy: -31.260 flat angles C4'-P-C4' energy: -29.973 flat angles P-C4'-P energy: -18.044 tors. eta vs tors. theta energy: -31.182 Dist. restrs. and SS energy: 3.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -529.382953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.382953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.859726 (E_RNA) where: Base-Base interactions energy: -392.769 where: short stacking energy: -146.961 Base-Backbone interact. energy: -0.012 local terms energy: -139.077837 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -28.199 flat angles C4'-P-C4' energy: -29.120 flat angles P-C4'-P energy: -17.694 tors. eta vs tors. theta energy: -37.698 Dist. restrs. and SS energy: 2.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -506.370348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.370348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.761527 (E_RNA) where: Base-Base interactions energy: -376.048 where: short stacking energy: -139.085 Base-Backbone interact. energy: 2.072 local terms energy: -134.785176 where: bonds (distance) C4'-P energy: -24.178 bonds (distance) P-C4' energy: -24.236 flat angles C4'-P-C4' energy: -27.444 flat angles P-C4'-P energy: -19.670 tors. eta vs tors. theta energy: -39.257 Dist. restrs. and SS energy: 2.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -461.415717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.415717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.796887 (E_RNA) where: Base-Base interactions energy: -336.898 where: short stacking energy: -128.512 Base-Backbone interact. energy: 0.177 local terms energy: -132.075905 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -25.328 flat angles P-C4'-P energy: -19.518 tors. eta vs tors. theta energy: -36.574 Dist. restrs. and SS energy: 7.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -467.502340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.502340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.139923 (E_RNA) where: Base-Base interactions energy: -340.916 where: short stacking energy: -123.682 Base-Backbone interact. energy: -1.149 local terms energy: -133.075597 where: bonds (distance) C4'-P energy: -28.077 bonds (distance) P-C4' energy: -18.399 flat angles C4'-P-C4' energy: -25.582 flat angles P-C4'-P energy: -20.120 tors. eta vs tors. theta energy: -40.896 Dist. restrs. and SS energy: 7.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -612.114027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.114027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.249235 (E_RNA) where: Base-Base interactions energy: -447.450 where: short stacking energy: -170.891 Base-Backbone interact. energy: -0.576 local terms energy: -164.611722 where: bonds (distance) C4'-P energy: -23.749 bonds (distance) P-C4' energy: -31.374 flat angles C4'-P-C4' energy: -32.099 flat angles P-C4'-P energy: -26.829 tors. eta vs tors. theta energy: -50.561 Dist. restrs. and SS energy: 0.135 (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: 8 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -549.679053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.679053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.465453 (E_RNA) where: Base-Base interactions energy: -417.168 where: short stacking energy: -146.057 Base-Backbone interact. energy: -0.413 local terms energy: -136.884490 where: bonds (distance) C4'-P energy: -22.733 bonds (distance) P-C4' energy: -22.139 flat angles C4'-P-C4' energy: -27.285 flat angles P-C4'-P energy: -22.419 tors. eta vs tors. theta energy: -42.308 Dist. restrs. and SS energy: 4.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -562.550394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.550394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.738169 (E_RNA) where: Base-Base interactions energy: -414.176 where: short stacking energy: -151.580 Base-Backbone interact. energy: 0.293 local terms energy: -149.385092 where: bonds (distance) C4'-P energy: -26.394 bonds (distance) P-C4' energy: -29.704 flat angles C4'-P-C4' energy: -29.350 flat angles P-C4'-P energy: -20.275 tors. eta vs tors. theta energy: -43.662 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.530 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -576.291978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.291978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.432165 (E_RNA) where: Base-Base interactions energy: -420.883 where: short stacking energy: -159.128 Base-Backbone interact. energy: -0.002 local terms energy: -155.546869 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -30.858 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -20.258 tors. eta vs tors. theta energy: -47.698 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: 1 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -486.410916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.410916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.777615 (E_RNA) where: Base-Base interactions energy: -363.776 where: short stacking energy: -136.283 Base-Backbone interact. energy: 0.274 local terms energy: -126.275627 where: bonds (distance) C4'-P energy: -27.155 bonds (distance) P-C4' energy: -21.875 flat angles C4'-P-C4' energy: -24.800 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -31.175 Dist. restrs. and SS energy: 3.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -548.866820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.866820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.778269 (E_RNA) where: Base-Base interactions energy: -399.820 where: short stacking energy: -146.780 Base-Backbone interact. energy: -1.020 local terms energy: -148.938467 where: bonds (distance) C4'-P energy: -29.384 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -25.568 flat angles P-C4'-P energy: -19.606 tors. eta vs tors. theta energy: -45.396 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -509.197988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.197988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.615202 (E_RNA) where: Base-Base interactions energy: -372.113 where: short stacking energy: -136.484 Base-Backbone interact. energy: -0.063 local terms energy: -139.439195 where: bonds (distance) C4'-P energy: -27.773 bonds (distance) P-C4' energy: -25.462 flat angles C4'-P-C4' energy: -30.565 flat angles P-C4'-P energy: -19.107 tors. eta vs tors. theta energy: -36.533 Dist. restrs. and SS energy: 2.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -523.722314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.722314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.235779 (E_RNA) where: Base-Base interactions energy: -386.795 where: short stacking energy: -140.917 Base-Backbone interact. energy: -0.002 local terms energy: -138.561904 where: bonds (distance) C4'-P energy: -26.044 bonds (distance) P-C4' energy: -27.231 flat angles C4'-P-C4' energy: -26.531 flat angles P-C4'-P energy: -16.760 tors. eta vs tors. theta energy: -41.996 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.123 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -481.907037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.907037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.528364 (E_RNA) where: Base-Base interactions energy: -354.552 where: short stacking energy: -135.462 Base-Backbone interact. energy: -0.419 local terms energy: -135.557120 where: bonds (distance) C4'-P energy: -32.284 bonds (distance) P-C4' energy: -21.831 flat angles C4'-P-C4' energy: -23.748 flat angles P-C4'-P energy: -17.392 tors. eta vs tors. theta energy: -40.302 Dist. restrs. and SS energy: 8.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -470.354926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.354926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.881000 (E_RNA) where: Base-Base interactions energy: -350.481 where: short stacking energy: -121.401 Base-Backbone interact. energy: -1.285 local terms energy: -127.360677 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -22.832 flat angles C4'-P-C4' energy: -24.742 flat angles P-C4'-P energy: -21.733 tors. eta vs tors. theta energy: -36.568 Dist. restrs. and SS energy: 8.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -606.974347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.974347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.107094 (E_RNA) where: Base-Base interactions energy: -437.087 where: short stacking energy: -169.268 Base-Backbone interact. energy: -0.041 local terms energy: -170.988729 where: bonds (distance) C4'-P energy: -30.051 bonds (distance) P-C4' energy: -29.372 flat angles C4'-P-C4' energy: -33.536 flat angles P-C4'-P energy: -26.943 tors. eta vs tors. theta energy: -51.087 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.010 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -550.482415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.482415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.374168 (E_RNA) where: Base-Base interactions energy: -404.552 where: short stacking energy: -152.710 Base-Backbone interact. energy: -0.754 local terms energy: -147.068321 where: bonds (distance) C4'-P energy: -19.563 bonds (distance) P-C4' energy: -32.273 flat angles C4'-P-C4' energy: -28.818 flat angles P-C4'-P energy: -24.018 tors. eta vs tors. theta energy: -42.396 Dist. restrs. and SS energy: 1.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -558.918802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.918802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.203287 (E_RNA) where: Base-Base interactions energy: -414.203 where: short stacking energy: -152.942 Base-Backbone interact. energy: -0.330 local terms energy: -144.670486 where: bonds (distance) C4'-P energy: -25.909 bonds (distance) P-C4' energy: -25.599 flat angles C4'-P-C4' energy: -27.317 flat angles P-C4'-P energy: -24.143 tors. eta vs tors. theta energy: -41.703 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: 5 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -590.051787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.051787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.306171 (E_RNA) where: Base-Base interactions energy: -432.111 where: short stacking energy: -161.471 Base-Backbone interact. energy: -0.576 local terms energy: -157.620024 where: bonds (distance) C4'-P energy: -27.155 bonds (distance) P-C4' energy: -25.211 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -25.100 tors. eta vs tors. theta energy: -48.524 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -499.030720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.030720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.766019 (E_RNA) where: Base-Base interactions energy: -364.741 where: short stacking energy: -134.234 Base-Backbone interact. energy: -0.384 local terms energy: -135.641895 where: bonds (distance) C4'-P energy: -23.421 bonds (distance) P-C4' energy: -33.368 flat angles C4'-P-C4' energy: -24.689 flat angles P-C4'-P energy: -18.433 tors. eta vs tors. theta energy: -35.731 Dist. restrs. and SS energy: 1.735 (S_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: 27 Temperature: 1.150000 Total energy: -562.384443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.384443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.903659 (E_RNA) where: Base-Base interactions energy: -417.498 where: short stacking energy: -153.828 Base-Backbone interact. energy: -0.465 local terms energy: -144.940150 where: bonds (distance) C4'-P energy: -15.196 bonds (distance) P-C4' energy: -31.985 flat angles C4'-P-C4' energy: -31.986 flat angles P-C4'-P energy: -21.373 tors. eta vs tors. theta energy: -44.399 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -527.412794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.412794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.189477 (E_RNA) where: Base-Base interactions energy: -401.652 where: short stacking energy: -142.644 Base-Backbone interact. energy: -0.660 local terms energy: -125.878344 where: bonds (distance) C4'-P energy: -11.593 bonds (distance) P-C4' energy: -31.820 flat angles C4'-P-C4' energy: -22.746 flat angles P-C4'-P energy: -19.476 tors. eta vs tors. theta energy: -40.243 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: 8, replica: 6 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -504.903582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.903582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.831434 (E_RNA) where: Base-Base interactions energy: -371.005 where: short stacking energy: -143.435 Base-Backbone interact. energy: -0.043 local terms energy: -135.079003 where: bonds (distance) C4'-P energy: -19.798 bonds (distance) P-C4' energy: -31.211 flat angles C4'-P-C4' energy: -22.857 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -39.586 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -485.609349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.609349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.446436 (E_RNA) where: Base-Base interactions energy: -367.098 where: short stacking energy: -143.514 Base-Backbone interact. energy: -0.749 local terms energy: -120.599542 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -21.921 flat angles C4'-P-C4' energy: -23.596 flat angles P-C4'-P energy: -15.168 tors. eta vs tors. theta energy: -36.749 Dist. restrs. and SS energy: 2.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -449.063176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.063176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.593079 (E_RNA) where: Base-Base interactions energy: -344.291 where: short stacking energy: -127.225 Base-Backbone interact. energy: 0.278 local terms energy: -118.580632 where: bonds (distance) C4'-P energy: -17.929 bonds (distance) P-C4' energy: -23.216 flat angles C4'-P-C4' energy: -26.763 flat angles P-C4'-P energy: -19.032 tors. eta vs tors. theta energy: -31.641 Dist. restrs. and SS energy: 13.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -604.407783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.407783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.559259 (E_RNA) where: Base-Base interactions energy: -443.294 where: short stacking energy: -165.037 Base-Backbone interact. energy: -0.001 local terms energy: -161.759789 where: bonds (distance) C4'-P energy: -29.113 bonds (distance) P-C4' energy: -25.651 flat angles C4'-P-C4' energy: -31.613 flat angles P-C4'-P energy: -23.107 tors. eta vs tors. theta energy: -52.276 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.495 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -546.147224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.147224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.159554 (E_RNA) where: Base-Base interactions energy: -400.014 where: short stacking energy: -148.347 Base-Backbone interact. energy: -0.494 local terms energy: -148.651940 where: bonds (distance) C4'-P energy: -30.470 bonds (distance) P-C4' energy: -30.808 flat angles C4'-P-C4' energy: -26.900 flat angles P-C4'-P energy: -19.683 tors. eta vs tors. theta energy: -40.792 Dist. restrs. and SS energy: 3.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -590.950344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.950344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.284130 (E_RNA) where: Base-Base interactions energy: -427.253 where: short stacking energy: -166.677 Base-Backbone interact. energy: -0.001 local terms energy: -164.030357 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -26.042 flat angles C4'-P-C4' energy: -34.400 flat angles P-C4'-P energy: -28.520 tors. eta vs tors. theta energy: -49.919 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: 4 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -553.827921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.827921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.039869 (E_RNA) where: Base-Base interactions energy: -410.681 where: short stacking energy: -154.243 Base-Backbone interact. energy: -0.252 local terms energy: -143.106780 where: bonds (distance) C4'-P energy: -28.423 bonds (distance) P-C4' energy: -27.866 flat angles C4'-P-C4' energy: -23.790 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -43.210 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -559.461912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.461912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.752221 (E_RNA) where: Base-Base interactions energy: -419.586 where: short stacking energy: -155.046 Base-Backbone interact. energy: -0.240 local terms energy: -139.926634 where: bonds (distance) C4'-P energy: -19.023 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -25.297 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -45.760 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: 1 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -503.920065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.920065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.470912 (E_RNA) where: Base-Base interactions energy: -370.774 where: short stacking energy: -130.974 Base-Backbone interact. energy: -0.041 local terms energy: -135.656001 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -23.949 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -32.779 Dist. restrs. and SS energy: 2.551 (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: 10 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -515.523969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.523969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.750549 (E_RNA) where: Base-Base interactions energy: -387.212 where: short stacking energy: -141.362 Base-Backbone interact. energy: -1.243 local terms energy: -130.296037 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -26.023 flat angles C4'-P-C4' energy: -23.656 flat angles P-C4'-P energy: -18.288 tors. eta vs tors. theta energy: -39.249 Dist. restrs. and SS energy: 3.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -509.005987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.005987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.826528 (E_RNA) where: Base-Base interactions energy: -368.138 where: short stacking energy: -138.257 Base-Backbone interact. energy: -0.388 local terms energy: -142.301066 where: bonds (distance) C4'-P energy: -20.377 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -23.338 tors. eta vs tors. theta energy: -41.864 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: 9, replica: 9 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -476.325125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.325125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.595062 (E_RNA) where: Base-Base interactions energy: -360.644 where: short stacking energy: -132.564 Base-Backbone interact. energy: -1.840 local terms energy: -120.648461 where: bonds (distance) C4'-P energy: -24.526 bonds (distance) P-C4' energy: -20.449 flat angles C4'-P-C4' energy: -25.110 flat angles P-C4'-P energy: -9.571 tors. eta vs tors. theta energy: -40.993 Dist. restrs. and SS energy: 6.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.537 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -444.506763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.506763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.890790 (E_RNA) where: Base-Base interactions energy: -337.563 where: short stacking energy: -131.672 Base-Backbone interact. energy: -0.565 local terms energy: -120.857763 where: bonds (distance) C4'-P energy: -17.823 bonds (distance) P-C4' energy: -28.626 flat angles C4'-P-C4' energy: -21.313 flat angles P-C4'-P energy: -18.223 tors. eta vs tors. theta energy: -34.873 Dist. restrs. and SS energy: 14.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -600.118325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.118325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.339851 (E_RNA) where: Base-Base interactions energy: -437.470 where: short stacking energy: -167.705 Base-Backbone interact. energy: -0.000 local terms energy: -163.060720 where: bonds (distance) C4'-P energy: -27.010 bonds (distance) P-C4' energy: -24.743 flat angles C4'-P-C4' energy: -31.644 flat angles P-C4'-P energy: -28.042 tors. eta vs tors. theta energy: -51.622 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -602.976335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.976335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.097596 (E_RNA) where: Base-Base interactions energy: -432.025 where: short stacking energy: -165.751 Base-Backbone interact. energy: -0.002 local terms energy: -171.070839 where: bonds (distance) C4'-P energy: -30.415 bonds (distance) P-C4' energy: -29.703 flat angles C4'-P-C4' energy: -34.662 flat angles P-C4'-P energy: -24.564 tors. eta vs tors. theta energy: -51.726 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: 8 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -553.219156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.219156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.844837 (E_RNA) where: Base-Base interactions energy: -407.571 where: short stacking energy: -151.114 Base-Backbone interact. energy: 3.223 local terms energy: -150.496539 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -26.734 flat angles C4'-P-C4' energy: -29.308 flat angles P-C4'-P energy: -23.731 tors. eta vs tors. theta energy: -45.607 Dist. restrs. and SS energy: 1.626 (S_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: 29 Temperature: 1.050000 Total energy: -568.410090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.410090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.811288 (E_RNA) where: Base-Base interactions energy: -419.160 where: short stacking energy: -155.448 Base-Backbone interact. energy: -0.304 local terms energy: -149.346650 where: bonds (distance) C4'-P energy: -27.805 bonds (distance) P-C4' energy: -25.370 flat angles C4'-P-C4' energy: -28.986 flat angles P-C4'-P energy: -20.538 tors. eta vs tors. theta energy: -46.648 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -566.715806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.715806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.801986 (E_RNA) where: Base-Base interactions energy: -417.562 where: short stacking energy: -157.778 Base-Backbone interact. energy: -0.390 local terms energy: -148.901928 where: bonds (distance) C4'-P energy: -26.316 bonds (distance) P-C4' energy: -25.521 flat angles C4'-P-C4' energy: -29.561 flat angles P-C4'-P energy: -24.212 tors. eta vs tors. theta energy: -43.292 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -526.004854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.004854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.256125 (E_RNA) where: Base-Base interactions energy: -397.675 where: short stacking energy: -148.481 Base-Backbone interact. energy: -0.095 local terms energy: -129.486053 where: bonds (distance) C4'-P energy: -17.744 bonds (distance) P-C4' energy: -24.329 flat angles C4'-P-C4' energy: -27.656 flat angles P-C4'-P energy: -18.586 tors. eta vs tors. theta energy: -41.171 Dist. restrs. and SS energy: 1.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -505.741392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.741392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.698484 (E_RNA) where: Base-Base interactions energy: -373.199 where: short stacking energy: -137.936 Base-Backbone interact. energy: 0.771 local terms energy: -134.269649 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -21.154 flat angles C4'-P-C4' energy: -29.046 flat angles P-C4'-P energy: -20.699 tors. eta vs tors. theta energy: -35.882 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: 8, replica: 6 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -512.011046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.011046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.853132 (E_RNA) where: Base-Base interactions energy: -379.788 where: short stacking energy: -144.542 Base-Backbone interact. energy: 0.722 local terms energy: -134.787453 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -26.727 flat angles C4'-P-C4' energy: -23.172 flat angles P-C4'-P energy: -19.928 tors. eta vs tors. theta energy: -40.609 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: 9, replica: 9 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -473.240315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.240315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.204206 (E_RNA) where: Base-Base interactions energy: -347.568 where: short stacking energy: -133.080 Base-Backbone interact. energy: -1.268 local terms energy: -132.762384 where: bonds (distance) C4'-P energy: -27.124 bonds (distance) P-C4' energy: -29.419 flat angles C4'-P-C4' energy: -26.123 flat angles P-C4'-P energy: -10.407 tors. eta vs tors. theta energy: -39.689 Dist. restrs. and SS energy: 7.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -462.809355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.809355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.580469 (E_RNA) where: Base-Base interactions energy: -347.195 where: short stacking energy: -126.942 Base-Backbone interact. energy: -0.027 local terms energy: -120.384139 where: bonds (distance) C4'-P energy: -31.385 bonds (distance) P-C4' energy: -16.969 flat angles C4'-P-C4' energy: -21.991 flat angles P-C4'-P energy: -16.680 tors. eta vs tors. theta energy: -33.360 Dist. restrs. and SS energy: 4.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -607.116759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.116759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.200986 (E_RNA) where: Base-Base interactions energy: -442.468 where: short stacking energy: -169.946 Base-Backbone interact. energy: -0.000 local terms energy: -164.732217 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -30.226 flat angles C4'-P-C4' energy: -34.340 flat angles P-C4'-P energy: -26.021 tors. eta vs tors. theta energy: -51.079 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: 30 Temperature: 0.950000 Total energy: -597.771497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.771497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.938001 (E_RNA) where: Base-Base interactions energy: -431.655 where: short stacking energy: -165.957 Base-Backbone interact. energy: -0.001 local terms energy: -166.282441 where: bonds (distance) C4'-P energy: -28.660 bonds (distance) P-C4' energy: -30.094 flat angles C4'-P-C4' energy: -30.485 flat angles P-C4'-P energy: -24.868 tors. eta vs tors. theta energy: -52.174 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -563.037592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.037592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.246357 (E_RNA) where: Base-Base interactions energy: -418.150 where: short stacking energy: -158.429 Base-Backbone interact. energy: -0.372 local terms energy: -144.724515 where: bonds (distance) C4'-P energy: -21.861 bonds (distance) P-C4' energy: -26.047 flat angles C4'-P-C4' energy: -29.965 flat angles P-C4'-P energy: -23.328 tors. eta vs tors. theta energy: -43.524 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: 8 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -532.232307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.232307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.195729 (E_RNA) where: Base-Base interactions energy: -390.987 where: short stacking energy: -145.651 Base-Backbone interact. energy: -0.656 local terms energy: -144.553141 where: bonds (distance) C4'-P energy: -28.589 bonds (distance) P-C4' energy: -16.684 flat angles C4'-P-C4' energy: -30.490 flat angles P-C4'-P energy: -25.011 tors. eta vs tors. theta energy: -43.778 Dist. restrs. and SS energy: 3.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -550.477457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.477457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.649955 (E_RNA) where: Base-Base interactions energy: -403.519 where: short stacking energy: -147.126 Base-Backbone interact. energy: -0.257 local terms energy: -146.873717 where: bonds (distance) C4'-P energy: -30.790 bonds (distance) P-C4' energy: -21.410 flat angles C4'-P-C4' energy: -28.787 flat angles P-C4'-P energy: -23.413 tors. eta vs tors. theta energy: -42.474 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -528.659659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.659659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.435955 (E_RNA) where: Base-Base interactions energy: -396.073 where: short stacking energy: -144.034 Base-Backbone interact. energy: 0.574 local terms energy: -133.936879 where: bonds (distance) C4'-P energy: -19.744 bonds (distance) P-C4' energy: -22.853 flat angles C4'-P-C4' energy: -31.510 flat angles P-C4'-P energy: -20.579 tors. eta vs tors. theta energy: -39.251 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -507.911482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.911482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.504765 (E_RNA) where: Base-Base interactions energy: -380.476 where: short stacking energy: -140.260 Base-Backbone interact. energy: 2.164 local terms energy: -132.192460 where: bonds (distance) C4'-P energy: -27.510 bonds (distance) P-C4' energy: -17.227 flat angles C4'-P-C4' energy: -30.733 flat angles P-C4'-P energy: -17.119 tors. eta vs tors. theta energy: -39.604 Dist. restrs. and SS energy: 2.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -489.266860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.266860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.643036 (E_RNA) where: Base-Base interactions energy: -368.938 where: short stacking energy: -130.021 Base-Backbone interact. energy: 5.064 local terms energy: -127.769158 where: bonds (distance) C4'-P energy: -18.438 bonds (distance) P-C4' energy: -28.400 flat angles C4'-P-C4' energy: -25.991 flat angles P-C4'-P energy: -17.580 tors. eta vs tors. theta energy: -37.361 Dist. restrs. and SS energy: 2.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -455.615503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.615503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.509801 (E_RNA) where: Base-Base interactions energy: -343.091 where: short stacking energy: -133.649 Base-Backbone interact. energy: -0.226 local terms energy: -118.604693 where: bonds (distance) C4'-P energy: -22.980 bonds (distance) P-C4' energy: -24.837 flat angles C4'-P-C4' energy: -23.469 flat angles P-C4'-P energy: -9.577 tors. eta vs tors. theta energy: -37.742 Dist. restrs. and SS energy: 5.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -447.137023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.137023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.561562 (E_RNA) where: Base-Base interactions energy: -336.197 where: short stacking energy: -131.248 Base-Backbone interact. energy: -0.668 local terms energy: -123.865338 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -22.979 flat angles C4'-P-C4' energy: -24.965 flat angles P-C4'-P energy: -14.435 tors. eta vs tors. theta energy: -37.549 Dist. restrs. and SS energy: 12.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.168 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -605.579588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.579588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.619388 (E_RNA) where: Base-Base interactions energy: -439.659 where: short stacking energy: -162.454 Base-Backbone interact. energy: -0.000 local terms energy: -165.960203 where: bonds (distance) C4'-P energy: -25.662 bonds (distance) P-C4' energy: -35.445 flat angles C4'-P-C4' energy: -32.921 flat angles P-C4'-P energy: -22.854 tors. eta vs tors. theta energy: -49.078 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -577.702491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.702491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.005131 (E_RNA) where: Base-Base interactions energy: -426.282 where: short stacking energy: -158.434 Base-Backbone interact. energy: -0.379 local terms energy: -151.344612 where: bonds (distance) C4'-P energy: -25.110 bonds (distance) P-C4' energy: -33.090 flat angles C4'-P-C4' energy: -26.745 flat angles P-C4'-P energy: -21.641 tors. eta vs tors. theta energy: -44.758 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: 5 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -595.805069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.805069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.075888 (E_RNA) where: Base-Base interactions energy: -430.421 where: short stacking energy: -163.483 Base-Backbone interact. energy: -0.002 local terms energy: -165.652786 where: bonds (distance) C4'-P energy: -26.079 bonds (distance) P-C4' energy: -31.487 flat angles C4'-P-C4' energy: -32.813 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -51.296 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: 4 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -565.478944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.478944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.918405 (E_RNA) where: Base-Base interactions energy: -412.792 where: short stacking energy: -151.928 Base-Backbone interact. energy: -0.306 local terms energy: -152.820001 where: bonds (distance) C4'-P energy: -25.559 bonds (distance) P-C4' energy: -26.161 flat angles C4'-P-C4' energy: -29.839 flat angles P-C4'-P energy: -26.080 tors. eta vs tors. theta energy: -45.181 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -530.421021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.421021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.275854 (E_RNA) where: Base-Base interactions energy: -384.400 where: short stacking energy: -137.500 Base-Backbone interact. energy: 0.830 local terms energy: -148.706291 where: bonds (distance) C4'-P energy: -21.114 bonds (distance) P-C4' energy: -27.745 flat angles C4'-P-C4' energy: -33.437 flat angles P-C4'-P energy: -22.894 tors. eta vs tors. theta energy: -43.516 Dist. restrs. and SS energy: 1.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -521.086044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.086044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.382065 (E_RNA) where: Base-Base interactions energy: -382.313 where: short stacking energy: -139.084 Base-Backbone interact. energy: -0.077 local terms energy: -139.992193 where: bonds (distance) C4'-P energy: -21.855 bonds (distance) P-C4' energy: -34.103 flat angles C4'-P-C4' energy: -25.346 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -38.508 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: 7, replica: 10 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -507.849990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.849990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.698356 (E_RNA) where: Base-Base interactions energy: -384.552 where: short stacking energy: -138.251 Base-Backbone interact. energy: -0.019 local terms energy: -124.127061 where: bonds (distance) C4'-P energy: -21.181 bonds (distance) P-C4' energy: -29.560 flat angles C4'-P-C4' energy: -20.099 flat angles P-C4'-P energy: -16.250 tors. eta vs tors. theta energy: -37.038 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -499.004509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.004509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.566360 (E_RNA) where: Base-Base interactions energy: -374.265 where: short stacking energy: -144.350 Base-Backbone interact. energy: 5.027 local terms energy: -132.327960 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -23.828 flat angles C4'-P-C4' energy: -28.691 flat angles P-C4'-P energy: -17.698 tors. eta vs tors. theta energy: -38.195 Dist. restrs. and SS energy: 2.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -458.520744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.520744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.680513 (E_RNA) where: Base-Base interactions energy: -344.685 where: short stacking energy: -135.157 Base-Backbone interact. energy: -0.489 local terms energy: -121.565095 where: bonds (distance) C4'-P energy: -22.909 bonds (distance) P-C4' energy: -17.192 flat angles C4'-P-C4' energy: -24.779 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: -36.597 Dist. restrs. and SS energy: 5.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.058 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -448.389559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.389559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.798870 (E_RNA) where: Base-Base interactions energy: -337.914 where: short stacking energy: -129.860 Base-Backbone interact. energy: -0.336 local terms energy: -119.225870 where: bonds (distance) C4'-P energy: -25.468 bonds (distance) P-C4' energy: -24.804 flat angles C4'-P-C4' energy: -16.359 flat angles P-C4'-P energy: -19.907 tors. eta vs tors. theta energy: -32.688 Dist. restrs. and SS energy: 8.409 (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: 2 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -591.606312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.606312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.718511 (E_RNA) where: Base-Base interactions energy: -430.583 where: short stacking energy: -161.136 Base-Backbone interact. energy: -0.562 local terms energy: -160.573781 where: bonds (distance) C4'-P energy: -26.118 bonds (distance) P-C4' energy: -28.149 flat angles C4'-P-C4' energy: -33.833 flat angles P-C4'-P energy: -25.960 tors. eta vs tors. theta energy: -46.515 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -596.039379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.039379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.243239 (E_RNA) where: Base-Base interactions energy: -428.494 where: short stacking energy: -164.981 Base-Backbone interact. energy: -0.042 local terms energy: -169.091637 where: bonds (distance) C4'-P energy: -24.477 bonds (distance) P-C4' energy: -33.358 flat angles C4'-P-C4' energy: -34.013 flat angles P-C4'-P energy: -25.686 tors. eta vs tors. theta energy: -51.557 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.385 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -592.075017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.075017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.396382 (E_RNA) where: Base-Base interactions energy: -423.302 where: short stacking energy: -161.151 Base-Backbone interact. energy: -0.213 local terms energy: -168.881000 where: bonds (distance) C4'-P energy: -31.322 bonds (distance) P-C4' energy: -28.264 flat angles C4'-P-C4' energy: -34.178 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -51.193 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -553.123436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.123436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.377926 (E_RNA) where: Base-Base interactions energy: -416.450 where: short stacking energy: -151.264 Base-Backbone interact. energy: -0.731 local terms energy: -136.197056 where: bonds (distance) C4'-P energy: -20.467 bonds (distance) P-C4' energy: -27.059 flat angles C4'-P-C4' energy: -25.896 flat angles P-C4'-P energy: -15.833 tors. eta vs tors. theta energy: -46.942 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -548.589305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.589305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.709732 (E_RNA) where: Base-Base interactions energy: -410.453 where: short stacking energy: -151.777 Base-Backbone interact. energy: -0.079 local terms energy: -138.177800 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -28.861 flat angles C4'-P-C4' energy: -28.138 flat angles P-C4'-P energy: -18.462 tors. eta vs tors. theta energy: -37.065 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: 6, replica: 8 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -530.380947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.380947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.265231 (E_RNA) where: Base-Base interactions energy: -388.727 where: short stacking energy: -141.401 Base-Backbone interact. energy: 1.780 local terms energy: -146.318070 where: bonds (distance) C4'-P energy: -23.116 bonds (distance) P-C4' energy: -33.164 flat angles C4'-P-C4' energy: -29.262 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -39.927 Dist. restrs. and SS energy: 2.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -509.690330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.690330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.649089 (E_RNA) where: Base-Base interactions energy: -370.909 where: short stacking energy: -135.583 Base-Backbone interact. energy: 0.138 local terms energy: -140.878264 where: bonds (distance) C4'-P energy: -22.249 bonds (distance) P-C4' energy: -24.256 flat angles C4'-P-C4' energy: -34.060 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -38.923 Dist. restrs. and SS energy: 1.959 (S_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: 32 Temperature: 1.250000 Total energy: -487.434990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.434990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.388206 (E_RNA) where: Base-Base interactions energy: -364.063 where: short stacking energy: -131.808 Base-Backbone interact. energy: -0.415 local terms energy: -126.910391 where: bonds (distance) C4'-P energy: -20.137 bonds (distance) P-C4' energy: -23.691 flat angles C4'-P-C4' energy: -27.938 flat angles P-C4'-P energy: -20.224 tors. eta vs tors. theta energy: -34.921 Dist. restrs. and SS energy: 3.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -465.097734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.097734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.933833 (E_RNA) where: Base-Base interactions energy: -340.043 where: short stacking energy: -128.983 Base-Backbone interact. energy: 1.069 local terms energy: -133.122138 where: bonds (distance) C4'-P energy: -29.455 bonds (distance) P-C4' energy: -27.494 flat angles C4'-P-C4' energy: -20.179 flat angles P-C4'-P energy: -18.657 tors. eta vs tors. theta energy: -37.336 Dist. restrs. and SS energy: 6.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -422.266128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.266128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.972809 (E_RNA) where: Base-Base interactions energy: -322.549 where: short stacking energy: -125.313 Base-Backbone interact. energy: -0.764 local terms energy: -110.659229 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -28.889 flat angles C4'-P-C4' energy: -15.664 flat angles P-C4'-P energy: -6.543 tors. eta vs tors. theta energy: -34.604 Dist. restrs. and SS energy: 11.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -587.418871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.418871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.493511 (E_RNA) where: Base-Base interactions energy: -431.234 where: short stacking energy: -154.932 Base-Backbone interact. energy: -0.612 local terms energy: -155.646588 where: bonds (distance) C4'-P energy: -28.017 bonds (distance) P-C4' energy: -27.763 flat angles C4'-P-C4' energy: -28.696 flat angles P-C4'-P energy: -26.045 tors. eta vs tors. theta energy: -45.124 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -602.732769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.732769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.829169 (E_RNA) where: Base-Base interactions energy: -450.867 where: short stacking energy: -171.740 Base-Backbone interact. energy: -0.131 local terms energy: -151.831030 where: bonds (distance) C4'-P energy: -23.831 bonds (distance) P-C4' energy: -23.032 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -23.951 tors. eta vs tors. theta energy: -50.165 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -582.357569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.357569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.629373 (E_RNA) where: Base-Base interactions energy: -433.845 where: short stacking energy: -162.527 Base-Backbone interact. energy: -0.124 local terms energy: -148.660788 where: bonds (distance) C4'-P energy: -22.381 bonds (distance) P-C4' energy: -26.091 flat angles C4'-P-C4' energy: -27.783 flat angles P-C4'-P energy: -23.290 tors. eta vs tors. theta energy: -49.116 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -558.967470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.967470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.556976 (E_RNA) where: Base-Base interactions energy: -415.737 where: short stacking energy: -156.253 Base-Backbone interact. energy: -0.282 local terms energy: -147.849725 where: bonds (distance) C4'-P energy: -26.353 bonds (distance) P-C4' energy: -25.539 flat angles C4'-P-C4' energy: -30.784 flat angles P-C4'-P energy: -16.809 tors. eta vs tors. theta energy: -48.365 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.312 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -529.250664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.250664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.107244 (E_RNA) where: Base-Base interactions energy: -396.955 where: short stacking energy: -145.527 Base-Backbone interact. energy: 0.264 local terms energy: -133.416282 where: bonds (distance) C4'-P energy: -17.635 bonds (distance) P-C4' energy: -29.564 flat angles C4'-P-C4' energy: -30.081 flat angles P-C4'-P energy: -16.858 tors. eta vs tors. theta energy: -39.279 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -518.390301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.390301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.738699 (E_RNA) where: Base-Base interactions energy: -402.013 where: short stacking energy: -150.645 Base-Backbone interact. energy: -0.591 local terms energy: -116.134297 where: bonds (distance) C4'-P energy: -16.967 bonds (distance) P-C4' energy: -18.273 flat angles C4'-P-C4' energy: -15.565 flat angles P-C4'-P energy: -21.305 tors. eta vs tors. theta energy: -44.024 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: 10 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -502.173986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.173986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.791322 (E_RNA) where: Base-Base interactions energy: -376.936 where: short stacking energy: -132.889 Base-Backbone interact. energy: 1.555 local terms energy: -129.410155 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -31.567 flat angles C4'-P-C4' energy: -21.429 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -32.684 Dist. restrs. and SS energy: 2.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -498.275026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.275026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.404436 (E_RNA) where: Base-Base interactions energy: -379.401 where: short stacking energy: -143.484 Base-Backbone interact. energy: 0.588 local terms energy: -120.591529 where: bonds (distance) C4'-P energy: -20.477 bonds (distance) P-C4' energy: -20.636 flat angles C4'-P-C4' energy: -26.144 flat angles P-C4'-P energy: -18.632 tors. eta vs tors. theta energy: -34.703 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -455.391529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.391529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.700001 (E_RNA) where: Base-Base interactions energy: -348.573 where: short stacking energy: -129.999 Base-Backbone interact. energy: -0.282 local terms energy: -113.844619 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -12.234 flat angles C4'-P-C4' energy: -25.985 flat angles P-C4'-P energy: -13.676 tors. eta vs tors. theta energy: -35.202 Dist. restrs. and SS energy: 7.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -432.374373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.374373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.990333 (E_RNA) where: Base-Base interactions energy: -336.441 where: short stacking energy: -118.364 Base-Backbone interact. energy: -0.427 local terms energy: -101.122252 where: bonds (distance) C4'-P energy: -10.425 bonds (distance) P-C4' energy: -28.340 flat angles C4'-P-C4' energy: -24.410 flat angles P-C4'-P energy: -8.572 tors. eta vs tors. theta energy: -29.375 Dist. restrs. and SS energy: 5.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -605.587957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.587957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.614239 (E_RNA) where: Base-Base interactions energy: -434.583 where: short stacking energy: -163.278 Base-Backbone interact. energy: -0.122 local terms energy: -170.909364 where: bonds (distance) C4'-P energy: -28.977 bonds (distance) P-C4' energy: -31.160 flat angles C4'-P-C4' energy: -32.627 flat angles P-C4'-P energy: -26.951 tors. eta vs tors. theta energy: -51.194 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -573.172738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.172738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.289681 (E_RNA) where: Base-Base interactions energy: -423.242 where: short stacking energy: -160.531 Base-Backbone interact. energy: 0.688 local terms energy: -150.735262 where: bonds (distance) C4'-P energy: -23.587 bonds (distance) P-C4' energy: -24.020 flat angles C4'-P-C4' energy: -31.917 flat angles P-C4'-P energy: -25.702 tors. eta vs tors. theta energy: -45.509 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: 3 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -585.078096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.078096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.252472 (E_RNA) where: Base-Base interactions energy: -434.707 where: short stacking energy: -165.089 Base-Backbone interact. energy: -0.001 local terms energy: -150.625362 where: bonds (distance) C4'-P energy: -19.821 bonds (distance) P-C4' energy: -27.122 flat angles C4'-P-C4' energy: -30.086 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: -49.345 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -559.346830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.346830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.444992 (E_RNA) where: Base-Base interactions energy: -420.440 where: short stacking energy: -153.322 Base-Backbone interact. energy: 0.679 local terms energy: -142.033972 where: bonds (distance) C4'-P energy: -20.971 bonds (distance) P-C4' energy: -23.812 flat angles C4'-P-C4' energy: -29.160 flat angles P-C4'-P energy: -20.099 tors. eta vs tors. theta energy: -47.993 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.350 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -521.771240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.771240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.908460 (E_RNA) where: Base-Base interactions energy: -387.066 where: short stacking energy: -144.001 Base-Backbone interact. energy: -0.012 local terms energy: -135.887706 where: bonds (distance) C4'-P energy: -20.545 bonds (distance) P-C4' energy: -29.636 flat angles C4'-P-C4' energy: -28.513 flat angles P-C4'-P energy: -18.467 tors. eta vs tors. theta energy: -38.727 Dist. restrs. and SS energy: 1.137 (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: 8 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -533.004792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.004792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.514945 (E_RNA) where: Base-Base interactions energy: -397.907 where: short stacking energy: -148.442 Base-Backbone interact. energy: -0.501 local terms energy: -135.107013 where: bonds (distance) C4'-P energy: -21.598 bonds (distance) P-C4' energy: -27.322 flat angles C4'-P-C4' energy: -23.619 flat angles P-C4'-P energy: -19.542 tors. eta vs tors. theta energy: -43.026 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: 1 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -514.600106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.600106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.697054 (E_RNA) where: Base-Base interactions energy: -372.691 where: short stacking energy: -140.385 Base-Backbone interact. energy: -0.599 local terms energy: -146.407299 where: bonds (distance) C4'-P energy: -24.659 bonds (distance) P-C4' energy: -30.651 flat angles C4'-P-C4' energy: -31.963 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -36.334 Dist. restrs. and SS energy: 5.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -504.457474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.457474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.596005 (E_RNA) where: Base-Base interactions energy: -374.628 where: short stacking energy: -143.575 Base-Backbone interact. energy: -0.777 local terms energy: -131.190659 where: bonds (distance) C4'-P energy: -24.436 bonds (distance) P-C4' energy: -21.249 flat angles C4'-P-C4' energy: -30.007 flat angles P-C4'-P energy: -15.174 tors. eta vs tors. theta energy: -40.324 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: 9, replica: 7 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -447.589954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.589954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.692335 (E_RNA) where: Base-Base interactions energy: -334.213 where: short stacking energy: -120.961 Base-Backbone interact. energy: -0.752 local terms energy: -122.727649 where: bonds (distance) C4'-P energy: -24.302 bonds (distance) P-C4' energy: -21.488 flat angles C4'-P-C4' energy: -24.778 flat angles P-C4'-P energy: -18.949 tors. eta vs tors. theta energy: -33.210 Dist. restrs. and SS energy: 10.102 (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: 9 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -459.577364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.577364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.943669 (E_RNA) where: Base-Base interactions energy: -340.497 where: short stacking energy: -131.933 Base-Backbone interact. energy: 1.180 local terms energy: -125.626855 where: bonds (distance) C4'-P energy: -21.555 bonds (distance) P-C4' energy: -17.868 flat angles C4'-P-C4' energy: -25.859 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -40.524 Dist. restrs. and SS energy: 5.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -606.126559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.126559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.329247 (E_RNA) where: Base-Base interactions energy: -442.901 where: short stacking energy: -165.068 Base-Backbone interact. energy: -0.000 local terms energy: -163.427709 where: bonds (distance) C4'-P energy: -27.525 bonds (distance) P-C4' energy: -25.844 flat angles C4'-P-C4' energy: -33.859 flat angles P-C4'-P energy: -26.391 tors. eta vs tors. theta energy: -49.808 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: 3 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -601.395571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.395571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.535921 (E_RNA) where: Base-Base interactions energy: -434.453 where: short stacking energy: -165.483 Base-Backbone interact. energy: -0.000 local terms energy: -167.082772 where: bonds (distance) C4'-P energy: -28.233 bonds (distance) P-C4' energy: -28.524 flat angles C4'-P-C4' energy: -32.313 flat angles P-C4'-P energy: -27.491 tors. eta vs tors. theta energy: -50.522 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: 35 Temperature: 1.000000 Total energy: -570.904398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.904398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.236690 (E_RNA) where: Base-Base interactions energy: -414.261 where: short stacking energy: -152.895 Base-Backbone interact. energy: -1.060 local terms energy: -155.915692 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -25.944 flat angles C4'-P-C4' energy: -31.019 flat angles P-C4'-P energy: -28.825 tors. eta vs tors. theta energy: -45.574 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -560.236274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.236274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.582124 (E_RNA) where: Base-Base interactions energy: -410.519 where: short stacking energy: -151.759 Base-Backbone interact. energy: -0.139 local terms energy: -150.080422 where: bonds (distance) C4'-P energy: -25.110 bonds (distance) P-C4' energy: -31.095 flat angles C4'-P-C4' energy: -28.349 flat angles P-C4'-P energy: -17.376 tors. eta vs tors. theta energy: -48.151 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -527.524760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.524760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.762556 (E_RNA) where: Base-Base interactions energy: -390.669 where: short stacking energy: -141.083 Base-Backbone interact. energy: 0.953 local terms energy: -138.045810 where: bonds (distance) C4'-P energy: -26.184 bonds (distance) P-C4' energy: -19.712 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -18.506 tors. eta vs tors. theta energy: -42.423 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: 8 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -552.225782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.225782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.656854 (E_RNA) where: Base-Base interactions energy: -416.329 where: short stacking energy: -152.464 Base-Backbone interact. energy: -0.332 local terms energy: -135.995194 where: bonds (distance) C4'-P energy: -23.002 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -26.188 flat angles P-C4'-P energy: -20.271 tors. eta vs tors. theta energy: -43.093 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: 1 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -513.903065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.903065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.400469 (E_RNA) where: Base-Base interactions energy: -374.059 where: short stacking energy: -131.929 Base-Backbone interact. energy: -0.034 local terms energy: -140.308160 where: bonds (distance) C4'-P energy: -25.383 bonds (distance) P-C4' energy: -29.303 flat angles C4'-P-C4' energy: -27.422 flat angles P-C4'-P energy: -19.986 tors. eta vs tors. theta energy: -38.215 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -465.142362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.142362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.003301 (E_RNA) where: Base-Base interactions energy: -351.254 where: short stacking energy: -127.979 Base-Backbone interact. energy: -1.377 local terms energy: -121.372846 where: bonds (distance) C4'-P energy: -28.191 bonds (distance) P-C4' energy: -18.421 flat angles C4'-P-C4' energy: -23.981 flat angles P-C4'-P energy: -15.885 tors. eta vs tors. theta energy: -34.895 Dist. restrs. and SS energy: 8.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -493.549026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.549026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.763678 (E_RNA) where: Base-Base interactions energy: -362.545 where: short stacking energy: -132.370 Base-Backbone interact. energy: 0.799 local terms energy: -133.017680 where: bonds (distance) C4'-P energy: -24.012 bonds (distance) P-C4' energy: -25.928 flat angles C4'-P-C4' energy: -22.842 flat angles P-C4'-P energy: -20.187 tors. eta vs tors. theta energy: -40.048 Dist. restrs. and SS energy: 1.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -462.900535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.900535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.478364 (E_RNA) where: Base-Base interactions energy: -353.893 where: short stacking energy: -127.974 Base-Backbone interact. energy: -1.257 local terms energy: -114.327808 where: bonds (distance) C4'-P energy: -14.063 bonds (distance) P-C4' energy: -20.620 flat angles C4'-P-C4' energy: -19.101 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -40.231 Dist. restrs. and SS energy: 6.578 (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: 3 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -603.359729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.359729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.434456 (E_RNA) where: Base-Base interactions energy: -438.236 where: short stacking energy: -170.838 Base-Backbone interact. energy: -0.280 local terms energy: -165.278496 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -27.328 flat angles C4'-P-C4' energy: -34.355 flat angles P-C4'-P energy: -25.807 tors. eta vs tors. theta energy: -51.297 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -602.294118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.294118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.576651 (E_RNA) where: Base-Base interactions energy: -432.318 where: short stacking energy: -166.275 Base-Backbone interact. energy: -0.043 local terms energy: -170.215944 where: bonds (distance) C4'-P energy: -28.295 bonds (distance) P-C4' energy: -27.344 flat angles C4'-P-C4' energy: -36.369 flat angles P-C4'-P energy: -26.644 tors. eta vs tors. theta energy: -51.564 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: 2 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -573.658019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.658019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.045532 (E_RNA) where: Base-Base interactions energy: -416.985 where: short stacking energy: -152.571 Base-Backbone interact. energy: -0.361 local terms energy: -156.699743 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -25.133 flat angles C4'-P-C4' energy: -33.593 flat angles P-C4'-P energy: -26.573 tors. eta vs tors. theta energy: -45.679 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: 4 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -561.332768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.332768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.563567 (E_RNA) where: Base-Base interactions energy: -419.715 where: short stacking energy: -163.307 Base-Backbone interact. energy: -0.108 local terms energy: -141.781111 where: bonds (distance) C4'-P energy: -23.123 bonds (distance) P-C4' energy: -19.371 flat angles C4'-P-C4' energy: -32.392 flat angles P-C4'-P energy: -17.228 tors. eta vs tors. theta energy: -49.667 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -560.697902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.697902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.465704 (E_RNA) where: Base-Base interactions energy: -413.564 where: short stacking energy: -153.319 Base-Backbone interact. energy: 0.025 local terms energy: -147.927075 where: bonds (distance) C4'-P energy: -26.314 bonds (distance) P-C4' energy: -27.044 flat angles C4'-P-C4' energy: -28.225 flat angles P-C4'-P energy: -20.659 tors. eta vs tors. theta energy: -45.685 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -524.518128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.518128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.742334 (E_RNA) where: Base-Base interactions energy: -378.948 where: short stacking energy: -141.329 Base-Backbone interact. energy: -0.028 local terms energy: -146.766944 where: bonds (distance) C4'-P energy: -27.587 bonds (distance) P-C4' energy: -30.752 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -37.743 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: 7, replica: 1 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -527.397174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.397174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.912558 (E_RNA) where: Base-Base interactions energy: -396.473 where: short stacking energy: -148.871 Base-Backbone interact. energy: 0.242 local terms energy: -133.680969 where: bonds (distance) C4'-P energy: -21.259 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -29.432 flat angles P-C4'-P energy: -19.299 tors. eta vs tors. theta energy: -39.853 Dist. restrs. and SS energy: 2.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -469.495413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.495413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.532568 (E_RNA) where: Base-Base interactions energy: -347.561 where: short stacking energy: -128.800 Base-Backbone interact. energy: 1.504 local terms energy: -127.475692 where: bonds (distance) C4'-P energy: -20.660 bonds (distance) P-C4' energy: -21.644 flat angles C4'-P-C4' energy: -27.936 flat angles P-C4'-P energy: -18.695 tors. eta vs tors. theta energy: -38.542 Dist. restrs. and SS energy: 4.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -470.715474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.715474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.981487 (E_RNA) where: Base-Base interactions energy: -353.934 where: short stacking energy: -127.520 Base-Backbone interact. energy: -0.939 local terms energy: -120.109432 where: bonds (distance) C4'-P energy: -29.177 bonds (distance) P-C4' energy: -18.507 flat angles C4'-P-C4' energy: -23.766 flat angles P-C4'-P energy: -9.097 tors. eta vs tors. theta energy: -39.562 Dist. restrs. and SS energy: 4.266 (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: 10 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -471.019662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.019662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.558925 (E_RNA) where: Base-Base interactions energy: -356.990 where: short stacking energy: -130.001 Base-Backbone interact. energy: -0.263 local terms energy: -115.305694 where: bonds (distance) C4'-P energy: -21.169 bonds (distance) P-C4' energy: -21.328 flat angles C4'-P-C4' energy: -23.348 flat angles P-C4'-P energy: -12.353 tors. eta vs tors. theta energy: -37.109 Dist. restrs. and SS energy: 1.539 (S_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: 37 Temperature: 0.900000 Total energy: -604.306474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.306474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.538894 (E_RNA) where: Base-Base interactions energy: -438.229 where: short stacking energy: -164.000 Base-Backbone interact. energy: -0.001 local terms energy: -166.975875 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -32.584 flat angles C4'-P-C4' energy: -29.933 flat angles P-C4'-P energy: -26.137 tors. eta vs tors. theta energy: -52.505 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.667 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -575.707041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.707041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.176158 (E_RNA) where: Base-Base interactions energy: -419.961 where: short stacking energy: -156.629 Base-Backbone interact. energy: -0.544 local terms energy: -155.671286 where: bonds (distance) C4'-P energy: -26.207 bonds (distance) P-C4' energy: -29.388 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -22.145 tors. eta vs tors. theta energy: -46.317 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -594.449375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.449375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.714467 (E_RNA) where: Base-Base interactions energy: -424.969 where: short stacking energy: -158.652 Base-Backbone interact. energy: -0.000 local terms energy: -169.745171 where: bonds (distance) C4'-P energy: -31.731 bonds (distance) P-C4' energy: -28.537 flat angles C4'-P-C4' energy: -34.151 flat angles P-C4'-P energy: -24.648 tors. eta vs tors. theta energy: -50.677 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: 37 Temperature: 1.050000 Total energy: -570.622897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.622897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.741039 (E_RNA) where: Base-Base interactions energy: -425.872 where: short stacking energy: -156.828 Base-Backbone interact. energy: -0.179 local terms energy: -144.689766 where: bonds (distance) C4'-P energy: -29.877 bonds (distance) P-C4' energy: -25.399 flat angles C4'-P-C4' energy: -22.511 flat angles P-C4'-P energy: -22.133 tors. eta vs tors. theta energy: -44.769 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: 4 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -564.767192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.767192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.917564 (E_RNA) where: Base-Base interactions energy: -408.452 where: short stacking energy: -153.794 Base-Backbone interact. energy: -0.250 local terms energy: -156.216036 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -28.019 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -50.198 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -521.434835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.434835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.384293 (E_RNA) where: Base-Base interactions energy: -399.850 where: short stacking energy: -152.689 Base-Backbone interact. energy: -0.191 local terms energy: -123.343173 where: bonds (distance) C4'-P energy: -21.548 bonds (distance) P-C4' energy: -18.815 flat angles C4'-P-C4' energy: -29.999 flat angles P-C4'-P energy: -13.488 tors. eta vs tors. theta energy: -39.492 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: 7, replica: 1 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -511.585861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.585861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.181977 (E_RNA) where: Base-Base interactions energy: -371.147 where: short stacking energy: -133.827 Base-Backbone interact. energy: -1.195 local terms energy: -140.839585 where: bonds (distance) C4'-P energy: -25.169 bonds (distance) P-C4' energy: -26.923 flat angles C4'-P-C4' energy: -28.158 flat angles P-C4'-P energy: -24.178 tors. eta vs tors. theta energy: -36.411 Dist. restrs. and SS energy: 1.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -491.703602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.703602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.443351 (E_RNA) where: Base-Base interactions energy: -366.387 where: short stacking energy: -138.684 Base-Backbone interact. energy: -0.765 local terms energy: -130.686823 where: bonds (distance) C4'-P energy: -20.240 bonds (distance) P-C4' energy: -27.319 flat angles C4'-P-C4' energy: -28.173 flat angles P-C4'-P energy: -16.552 tors. eta vs tors. theta energy: -38.402 Dist. restrs. and SS energy: 4.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.396 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -460.884402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.884402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.882090 (E_RNA) where: Base-Base interactions energy: -359.075 where: short stacking energy: -130.541 Base-Backbone interact. energy: -1.200 local terms energy: -104.606180 where: bonds (distance) C4'-P energy: -13.397 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -23.197 flat angles P-C4'-P energy: -9.701 tors. eta vs tors. theta energy: -33.048 Dist. restrs. and SS energy: 3.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -455.841486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.841486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.913779 (E_RNA) where: Base-Base interactions energy: -340.207 where: short stacking energy: -112.197 Base-Backbone interact. energy: -1.400 local terms energy: -117.306466 where: bonds (distance) C4'-P energy: -21.516 bonds (distance) P-C4' energy: -20.343 flat angles C4'-P-C4' energy: -17.609 flat angles P-C4'-P energy: -23.817 tors. eta vs tors. theta energy: -34.022 Dist. restrs. and SS energy: 3.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -605.539511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.539511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.751728 (E_RNA) where: Base-Base interactions energy: -436.567 where: short stacking energy: -166.677 Base-Backbone interact. energy: -0.001 local terms energy: -169.184103 where: bonds (distance) C4'-P energy: -30.046 bonds (distance) P-C4' energy: -30.068 flat angles C4'-P-C4' energy: -32.963 flat angles P-C4'-P energy: -24.345 tors. eta vs tors. theta energy: -51.762 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: 38 Temperature: 0.950000 Total energy: -580.665041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.665041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.218454 (E_RNA) where: Base-Base interactions energy: -428.971 where: short stacking energy: -157.854 Base-Backbone interact. energy: -0.259 local terms energy: -151.988535 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -27.929 flat angles C4'-P-C4' energy: -33.898 flat angles P-C4'-P energy: -22.251 tors. eta vs tors. theta energy: -43.859 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -578.676925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.676925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.809149 (E_RNA) where: Base-Base interactions energy: -420.884 where: short stacking energy: -154.509 Base-Backbone interact. energy: -0.517 local terms energy: -157.408210 where: bonds (distance) C4'-P energy: -27.924 bonds (distance) P-C4' energy: -29.064 flat angles C4'-P-C4' energy: -32.501 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: -45.867 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -587.624140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.624140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.835798 (E_RNA) where: Base-Base interactions energy: -426.689 where: short stacking energy: -162.053 Base-Backbone interact. energy: -0.000 local terms energy: -161.146799 where: bonds (distance) C4'-P energy: -27.950 bonds (distance) P-C4' energy: -26.249 flat angles C4'-P-C4' energy: -31.495 flat angles P-C4'-P energy: -23.712 tors. eta vs tors. theta energy: -51.742 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: 4 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -570.142493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.142493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.201108 (E_RNA) where: Base-Base interactions energy: -412.919 where: short stacking energy: -151.266 Base-Backbone interact. energy: -0.352 local terms energy: -156.929570 where: bonds (distance) C4'-P energy: -26.931 bonds (distance) P-C4' energy: -28.038 flat angles C4'-P-C4' energy: -32.473 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: -49.370 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -527.245454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.245454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.604355 (E_RNA) where: Base-Base interactions energy: -389.803 where: short stacking energy: -142.534 Base-Backbone interact. energy: -0.022 local terms energy: -139.779246 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -30.193 flat angles C4'-P-C4' energy: -30.683 flat angles P-C4'-P energy: -16.262 tors. eta vs tors. theta energy: -37.333 Dist. restrs. and SS energy: 2.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -513.705555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.705555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.746147 (E_RNA) where: Base-Base interactions energy: -394.082 where: short stacking energy: -143.793 Base-Backbone interact. energy: 0.381 local terms energy: -121.044956 where: bonds (distance) C4'-P energy: -16.411 bonds (distance) P-C4' energy: -25.950 flat angles C4'-P-C4' energy: -22.499 flat angles P-C4'-P energy: -16.927 tors. eta vs tors. theta energy: -39.257 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -480.671885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.671885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.544524 (E_RNA) where: Base-Base interactions energy: -358.848 where: short stacking energy: -136.806 Base-Backbone interact. energy: 0.655 local terms energy: -128.351926 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -18.463 flat angles C4'-P-C4' energy: -29.360 flat angles P-C4'-P energy: -18.590 tors. eta vs tors. theta energy: -37.539 Dist. restrs. and SS energy: 5.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -462.976417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.976417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.361911 (E_RNA) where: Base-Base interactions energy: -338.416 where: short stacking energy: -128.358 Base-Backbone interact. energy: -0.697 local terms energy: -128.248331 where: bonds (distance) C4'-P energy: -16.580 bonds (distance) P-C4' energy: -29.798 flat angles C4'-P-C4' energy: -27.274 flat angles P-C4'-P energy: -18.002 tors. eta vs tors. theta energy: -36.595 Dist. restrs. and SS energy: 4.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -419.049532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.049532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.601211 (E_RNA) where: Base-Base interactions energy: -313.254 where: short stacking energy: -124.950 Base-Backbone interact. energy: -1.766 local terms energy: -112.581528 where: bonds (distance) C4'-P energy: -20.383 bonds (distance) P-C4' energy: -23.554 flat angles C4'-P-C4' energy: -26.398 flat angles P-C4'-P energy: -11.214 tors. eta vs tors. theta energy: -31.033 Dist. restrs. and SS energy: 8.552 (S_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: 39 Temperature: 0.900000 Total energy: -599.722449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.722449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.156188 (E_RNA) where: Base-Base interactions energy: -443.537 where: short stacking energy: -166.187 Base-Backbone interact. energy: -0.001 local terms energy: -156.618092 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -30.630 flat angles C4'-P-C4' energy: -29.893 flat angles P-C4'-P energy: -24.286 tors. eta vs tors. theta energy: -48.750 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: 8 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -582.739196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.739196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.005232 (E_RNA) where: Base-Base interactions energy: -421.204 where: short stacking energy: -153.855 Base-Backbone interact. energy: -0.186 local terms energy: -161.614924 where: bonds (distance) C4'-P energy: -31.438 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -24.201 tors. eta vs tors. theta energy: -46.675 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: 2 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -565.636822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.636822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.942516 (E_RNA) where: Base-Base interactions energy: -411.182 where: short stacking energy: -149.093 Base-Backbone interact. energy: -0.409 local terms energy: -154.351346 where: bonds (distance) C4'-P energy: -26.143 bonds (distance) P-C4' energy: -30.994 flat angles C4'-P-C4' energy: -29.018 flat angles P-C4'-P energy: -23.014 tors. eta vs tors. theta energy: -45.182 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: 4 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -564.095892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.095892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.231611 (E_RNA) where: Base-Base interactions energy: -415.556 where: short stacking energy: -152.593 Base-Backbone interact. energy: 0.201 local terms energy: -151.519439 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -34.165 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -46.325 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.643 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -581.689460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.689460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.018140 (E_RNA) where: Base-Base interactions energy: -426.662 where: short stacking energy: -160.485 Base-Backbone interact. energy: -0.042 local terms energy: -155.314106 where: bonds (distance) C4'-P energy: -27.374 bonds (distance) P-C4' energy: -20.183 flat angles C4'-P-C4' energy: -32.023 flat angles P-C4'-P energy: -26.888 tors. eta vs tors. theta energy: -48.846 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: 6 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -535.007863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.007863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.825994 (E_RNA) where: Base-Base interactions energy: -395.634 where: short stacking energy: -139.074 Base-Backbone interact. energy: 0.173 local terms energy: -142.364980 where: bonds (distance) C4'-P energy: -25.919 bonds (distance) P-C4' energy: -31.090 flat angles C4'-P-C4' energy: -24.746 flat angles P-C4'-P energy: -21.079 tors. eta vs tors. theta energy: -39.531 Dist. restrs. and SS energy: 2.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -512.935704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.935704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.270012 (E_RNA) where: Base-Base interactions energy: -391.205 where: short stacking energy: -137.253 Base-Backbone interact. energy: -0.143 local terms energy: -121.922455 where: bonds (distance) C4'-P energy: -16.750 bonds (distance) P-C4' energy: -23.091 flat angles C4'-P-C4' energy: -26.293 flat angles P-C4'-P energy: -19.391 tors. eta vs tors. theta energy: -36.398 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -487.383220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.383220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.016591 (E_RNA) where: Base-Base interactions energy: -369.810 where: short stacking energy: -135.581 Base-Backbone interact. energy: -0.717 local terms energy: -121.489257 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -20.536 flat angles C4'-P-C4' energy: -22.779 flat angles P-C4'-P energy: -11.726 tors. eta vs tors. theta energy: -40.248 Dist. restrs. and SS energy: 4.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -469.150820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.150820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.680450 (E_RNA) where: Base-Base interactions energy: -351.383 where: short stacking energy: -140.870 Base-Backbone interact. energy: 0.241 local terms energy: -122.538875 where: bonds (distance) C4'-P energy: -21.031 bonds (distance) P-C4' energy: -23.704 flat angles C4'-P-C4' energy: -26.207 flat angles P-C4'-P energy: -16.302 tors. eta vs tors. theta energy: -35.294 Dist. restrs. and SS energy: 4.530 (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: 7 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -425.158901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.158901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.387074 (E_RNA) where: Base-Base interactions energy: -322.440 where: short stacking energy: -113.396 Base-Backbone interact. energy: -0.922 local terms energy: -112.024999 where: bonds (distance) C4'-P energy: -17.328 bonds (distance) P-C4' energy: -20.168 flat angles C4'-P-C4' energy: -22.185 flat angles P-C4'-P energy: -20.990 tors. eta vs tors. theta energy: -31.354 Dist. restrs. and SS energy: 10.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -589.305453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.305453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.496815 (E_RNA) where: Base-Base interactions energy: -431.380 where: short stacking energy: -157.003 Base-Backbone interact. energy: -0.238 local terms energy: -157.879555 where: bonds (distance) C4'-P energy: -32.566 bonds (distance) P-C4' energy: -28.777 flat angles C4'-P-C4' energy: -28.380 flat angles P-C4'-P energy: -25.000 tors. eta vs tors. theta energy: -43.157 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -595.356854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.356854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.443405 (E_RNA) where: Base-Base interactions energy: -437.636 where: short stacking energy: -166.531 Base-Backbone interact. energy: -0.042 local terms energy: -157.764773 where: bonds (distance) C4'-P energy: -27.258 bonds (distance) P-C4' energy: -31.136 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -21.277 tors. eta vs tors. theta energy: -48.010 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: 4 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -581.498848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.498848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.780639 (E_RNA) where: Base-Base interactions energy: -427.189 where: short stacking energy: -166.690 Base-Backbone interact. energy: -0.001 local terms energy: -158.457838 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -26.774 flat angles C4'-P-C4' energy: -34.170 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -49.589 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.867 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -567.957171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.957171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.271141 (E_RNA) where: Base-Base interactions energy: -424.450 where: short stacking energy: -158.226 Base-Backbone interact. energy: -0.519 local terms energy: -143.302449 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -21.413 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -23.533 tors. eta vs tors. theta energy: -42.771 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -576.241929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.241929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.666177 (E_RNA) where: Base-Base interactions energy: -429.072 where: short stacking energy: -161.578 Base-Backbone interact. energy: -0.005 local terms energy: -147.589582 where: bonds (distance) C4'-P energy: -28.579 bonds (distance) P-C4' energy: -15.751 flat angles C4'-P-C4' energy: -30.165 flat angles P-C4'-P energy: -26.082 tors. eta vs tors. theta energy: -47.012 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -524.121912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.121912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.701878 (E_RNA) where: Base-Base interactions energy: -380.145 where: short stacking energy: -139.168 Base-Backbone interact. energy: -0.011 local terms energy: -146.545910 where: bonds (distance) C4'-P energy: -22.840 bonds (distance) P-C4' energy: -32.495 flat angles C4'-P-C4' energy: -27.277 flat angles P-C4'-P energy: -24.268 tors. eta vs tors. theta energy: -39.667 Dist. restrs. and SS energy: 2.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -514.066235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.066235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.730579 (E_RNA) where: Base-Base interactions energy: -379.426 where: short stacking energy: -142.790 Base-Backbone interact. energy: -0.162 local terms energy: -135.143154 where: bonds (distance) C4'-P energy: -21.613 bonds (distance) P-C4' energy: -18.337 flat angles C4'-P-C4' energy: -30.262 flat angles P-C4'-P energy: -23.632 tors. eta vs tors. theta energy: -41.298 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: 8, replica: 9 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -475.943775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.943775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.052184 (E_RNA) where: Base-Base interactions energy: -357.295 where: short stacking energy: -138.201 Base-Backbone interact. energy: 0.162 local terms energy: -125.919121 where: bonds (distance) C4'-P energy: -28.005 bonds (distance) P-C4' energy: -24.807 flat angles C4'-P-C4' energy: -20.327 flat angles P-C4'-P energy: -16.774 tors. eta vs tors. theta energy: -36.005 Dist. restrs. and SS energy: 7.108 (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: 7 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -423.565054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.565054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.353527 (E_RNA) where: Base-Base interactions energy: -312.702 where: short stacking energy: -115.111 Base-Backbone interact. energy: -1.306 local terms energy: -122.345336 where: bonds (distance) C4'-P energy: -18.194 bonds (distance) P-C4' energy: -26.060 flat angles C4'-P-C4' energy: -23.454 flat angles P-C4'-P energy: -19.543 tors. eta vs tors. theta energy: -35.095 Dist. restrs. and SS energy: 12.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -459.026252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.026252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.020104 (E_RNA) where: Base-Base interactions energy: -328.366 where: short stacking energy: -121.963 Base-Backbone interact. energy: -0.999 local terms energy: -132.655427 where: bonds (distance) C4'-P energy: -23.016 bonds (distance) P-C4' energy: -25.277 flat angles C4'-P-C4' energy: -29.032 flat angles P-C4'-P energy: -18.884 tors. eta vs tors. theta energy: -36.446 Dist. restrs. and SS energy: 2.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -587.231801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.231801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.476739 (E_RNA) where: Base-Base interactions energy: -431.717 where: short stacking energy: -160.568 Base-Backbone interact. energy: -0.029 local terms energy: -157.117778 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -27.327 flat angles C4'-P-C4' energy: -32.386 flat angles P-C4'-P energy: -24.249 tors. eta vs tors. theta energy: -46.656 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.386 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -591.736155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.736155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.046697 (E_RNA) where: Base-Base interactions energy: -430.423 where: short stacking energy: -161.882 Base-Backbone interact. energy: -0.001 local terms energy: -162.869064 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -28.533 flat angles C4'-P-C4' energy: -29.127 flat angles P-C4'-P energy: -27.094 tors. eta vs tors. theta energy: -50.717 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.246 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -589.920944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.920944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.048282 (E_RNA) where: Base-Base interactions energy: -430.393 where: short stacking energy: -161.784 Base-Backbone interact. energy: -0.000 local terms energy: -159.654686 where: bonds (distance) C4'-P energy: -26.934 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -33.436 flat angles P-C4'-P energy: -24.737 tors. eta vs tors. theta energy: -50.319 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -563.613880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.613880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.098144 (E_RNA) where: Base-Base interactions energy: -413.705 where: short stacking energy: -151.320 Base-Backbone interact. energy: -1.231 local terms energy: -149.161749 where: bonds (distance) C4'-P energy: -23.613 bonds (distance) P-C4' energy: -24.296 flat angles C4'-P-C4' energy: -28.775 flat angles P-C4'-P energy: -25.182 tors. eta vs tors. theta energy: -47.296 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -577.974488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.974488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.245588 (E_RNA) where: Base-Base interactions energy: -429.177 where: short stacking energy: -164.438 Base-Backbone interact. energy: -0.453 local terms energy: -148.614721 where: bonds (distance) C4'-P energy: -21.183 bonds (distance) P-C4' energy: -26.170 flat angles C4'-P-C4' energy: -28.994 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -50.446 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -526.539514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.539514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.418479 (E_RNA) where: Base-Base interactions energy: -386.029 where: short stacking energy: -138.985 Base-Backbone interact. energy: -0.099 local terms energy: -142.290094 where: bonds (distance) C4'-P energy: -27.843 bonds (distance) P-C4' energy: -28.931 flat angles C4'-P-C4' energy: -26.034 flat angles P-C4'-P energy: -22.201 tors. eta vs tors. theta energy: -37.282 Dist. restrs. and SS energy: 1.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -519.524301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.524301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.869401 (E_RNA) where: Base-Base interactions energy: -392.509 where: short stacking energy: -147.908 Base-Backbone interact. energy: -0.414 local terms energy: -129.946433 where: bonds (distance) C4'-P energy: -21.693 bonds (distance) P-C4' energy: -27.767 flat angles C4'-P-C4' energy: -25.364 flat angles P-C4'-P energy: -15.914 tors. eta vs tors. theta energy: -39.209 Dist. restrs. and SS energy: 3.345 (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: 9 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -485.604523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.604523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.266839 (E_RNA) where: Base-Base interactions energy: -366.088 where: short stacking energy: -135.892 Base-Backbone interact. energy: 0.304 local terms energy: -126.870449 where: bonds (distance) C4'-P energy: -21.712 bonds (distance) P-C4' energy: -17.448 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -22.042 tors. eta vs tors. theta energy: -34.044 Dist. restrs. and SS energy: 5.662 (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: 7 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -426.054108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.054108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.655682 (E_RNA) where: Base-Base interactions energy: -323.274 where: short stacking energy: -120.021 Base-Backbone interact. energy: 0.652 local terms energy: -114.033075 where: bonds (distance) C4'-P energy: -25.023 bonds (distance) P-C4' energy: -27.690 flat angles C4'-P-C4' energy: -15.149 flat angles P-C4'-P energy: -16.154 tors. eta vs tors. theta energy: -30.017 Dist. restrs. and SS energy: 10.602 (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: 41 Temperature: 1.350000 Total energy: -474.274570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.274570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.679309 (E_RNA) where: Base-Base interactions energy: -340.114 where: short stacking energy: -129.090 Base-Backbone interact. energy: -0.266 local terms energy: -136.299032 where: bonds (distance) C4'-P energy: -24.874 bonds (distance) P-C4' energy: -29.337 flat angles C4'-P-C4' energy: -25.692 flat angles P-C4'-P energy: -20.963 tors. eta vs tors. theta energy: -35.433 Dist. restrs. and SS energy: 2.405 (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: 4 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -591.559152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.559152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.106552 (E_RNA) where: Base-Base interactions energy: -441.235 where: short stacking energy: -167.975 Base-Backbone interact. energy: -0.015 local terms energy: -151.368032 where: bonds (distance) C4'-P energy: -26.966 bonds (distance) P-C4' energy: -27.205 flat angles C4'-P-C4' energy: -27.887 flat angles P-C4'-P energy: -18.998 tors. eta vs tors. theta energy: -50.312 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.511 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -576.914048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.914048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.082621 (E_RNA) where: Base-Base interactions energy: -424.276 where: short stacking energy: -159.210 Base-Backbone interact. energy: -0.188 local terms energy: -152.619204 where: bonds (distance) C4'-P energy: -26.351 bonds (distance) P-C4' energy: -25.879 flat angles C4'-P-C4' energy: -34.094 flat angles P-C4'-P energy: -20.490 tors. eta vs tors. theta energy: -45.805 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: 2 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -579.478313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.478313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.835665 (E_RNA) where: Base-Base interactions energy: -416.639 where: short stacking energy: -157.213 Base-Backbone interact. energy: -0.614 local terms energy: -162.582276 where: bonds (distance) C4'-P energy: -25.781 bonds (distance) P-C4' energy: -36.125 flat angles C4'-P-C4' energy: -31.077 flat angles P-C4'-P energy: -24.082 tors. eta vs tors. theta energy: -45.517 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: 3 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -600.858494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.858494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.084994 (E_RNA) where: Base-Base interactions energy: -431.094 where: short stacking energy: -167.738 Base-Backbone interact. energy: -0.001 local terms energy: -169.990334 where: bonds (distance) C4'-P energy: -34.245 bonds (distance) P-C4' energy: -28.606 flat angles C4'-P-C4' energy: -31.090 flat angles P-C4'-P energy: -24.397 tors. eta vs tors. theta energy: -51.653 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: 6 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -522.475275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.475275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.709391 (E_RNA) where: Base-Base interactions energy: -385.916 where: short stacking energy: -150.330 Base-Backbone interact. energy: -0.001 local terms energy: -143.792077 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -27.523 flat angles C4'-P-C4' energy: -27.311 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -41.928 Dist. restrs. and SS energy: 7.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -583.119448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.119448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.412357 (E_RNA) where: Base-Base interactions energy: -425.117 where: short stacking energy: -164.375 Base-Backbone interact. energy: -0.001 local terms energy: -158.294730 where: bonds (distance) C4'-P energy: -25.412 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -33.932 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -48.782 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -524.645163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.645163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.969060 (E_RNA) where: Base-Base interactions energy: -384.593 where: short stacking energy: -149.777 Base-Backbone interact. energy: 0.016 local terms energy: -141.391765 where: bonds (distance) C4'-P energy: -26.496 bonds (distance) P-C4' energy: -25.822 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: -39.526 Dist. restrs. and SS energy: 1.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -466.207178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.207178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.886679 (E_RNA) where: Base-Base interactions energy: -349.769 where: short stacking energy: -126.986 Base-Backbone interact. energy: 0.851 local terms energy: -119.968155 where: bonds (distance) C4'-P energy: -20.215 bonds (distance) P-C4' energy: -18.052 flat angles C4'-P-C4' energy: -29.754 flat angles P-C4'-P energy: -16.252 tors. eta vs tors. theta energy: -35.695 Dist. restrs. and SS energy: 2.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -485.311729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.311729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.113094 (E_RNA) where: Base-Base interactions energy: -375.397 where: short stacking energy: -137.265 Base-Backbone interact. energy: -0.392 local terms energy: -111.323940 where: bonds (distance) C4'-P energy: -15.244 bonds (distance) P-C4' energy: -23.997 flat angles C4'-P-C4' energy: -21.389 flat angles P-C4'-P energy: -13.975 tors. eta vs tors. theta energy: -36.720 Dist. restrs. and SS energy: 1.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -427.137028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.137028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.980716 (E_RNA) where: Base-Base interactions energy: -334.441 where: short stacking energy: -125.145 Base-Backbone interact. energy: -1.565 local terms energy: -100.974251 where: bonds (distance) C4'-P energy: -22.553 bonds (distance) P-C4' energy: -16.403 flat angles C4'-P-C4' energy: -17.564 flat angles P-C4'-P energy: -15.410 tors. eta vs tors. theta energy: -29.044 Dist. restrs. and SS energy: 9.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -594.362557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.362557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.646425 (E_RNA) where: Base-Base interactions energy: -432.833 where: short stacking energy: -163.789 Base-Backbone interact. energy: -0.004 local terms energy: -161.809062 where: bonds (distance) C4'-P energy: -24.244 bonds (distance) P-C4' energy: -28.002 flat angles C4'-P-C4' energy: -32.682 flat angles P-C4'-P energy: -26.456 tors. eta vs tors. theta energy: -50.425 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -582.279609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.279609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.661740 (E_RNA) where: Base-Base interactions energy: -423.572 where: short stacking energy: -153.405 Base-Backbone interact. energy: -0.135 local terms energy: -159.646950 where: bonds (distance) C4'-P energy: -26.703 bonds (distance) P-C4' energy: -31.757 flat angles C4'-P-C4' energy: -30.731 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -47.815 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.692 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -559.671514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.671514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.015748 (E_RNA) where: Base-Base interactions energy: -413.699 where: short stacking energy: -153.579 Base-Backbone interact. energy: -0.277 local terms energy: -146.038939 where: bonds (distance) C4'-P energy: -27.447 bonds (distance) P-C4' energy: -23.193 flat angles C4'-P-C4' energy: -29.115 flat angles P-C4'-P energy: -20.286 tors. eta vs tors. theta energy: -45.998 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: 3 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -581.168363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.168363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.326244 (E_RNA) where: Base-Base interactions energy: -430.269 where: short stacking energy: -160.753 Base-Backbone interact. energy: -0.129 local terms energy: -150.928166 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -24.171 flat angles C4'-P-C4' energy: -32.523 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -47.704 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: 6 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -538.641455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.641455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.710945 (E_RNA) where: Base-Base interactions energy: -402.759 where: short stacking energy: -148.073 Base-Backbone interact. energy: -0.836 local terms energy: -136.115839 where: bonds (distance) C4'-P energy: -22.175 bonds (distance) P-C4' energy: -25.590 flat angles C4'-P-C4' energy: -28.384 flat angles P-C4'-P energy: -20.906 tors. eta vs tors. theta energy: -39.061 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -567.793412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.793412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.222885 (E_RNA) where: Base-Base interactions energy: -417.452 where: short stacking energy: -154.873 Base-Backbone interact. energy: -0.157 local terms energy: -150.613978 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -27.057 flat angles C4'-P-C4' energy: -27.862 flat angles P-C4'-P energy: -25.717 tors. eta vs tors. theta energy: -45.520 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -515.575199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.575199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.127763 (E_RNA) where: Base-Base interactions energy: -386.030 where: short stacking energy: -139.382 Base-Backbone interact. energy: 0.241 local terms energy: -132.339328 where: bonds (distance) C4'-P energy: -20.750 bonds (distance) P-C4' energy: -20.547 flat angles C4'-P-C4' energy: -32.819 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -35.755 Dist. restrs. and SS energy: 2.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -490.699673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.699673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.008574 (E_RNA) where: Base-Base interactions energy: -362.196 where: short stacking energy: -136.463 Base-Backbone interact. energy: -0.066 local terms energy: -132.747139 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -24.944 flat angles C4'-P-C4' energy: -33.950 flat angles P-C4'-P energy: -15.727 tors. eta vs tors. theta energy: -36.085 Dist. restrs. and SS energy: 4.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -496.348058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.348058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.484250 (E_RNA) where: Base-Base interactions energy: -381.159 where: short stacking energy: -140.058 Base-Backbone interact. energy: 0.318 local terms energy: -118.643075 where: bonds (distance) C4'-P energy: -15.131 bonds (distance) P-C4' energy: -21.438 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -14.002 tors. eta vs tors. theta energy: -36.958 Dist. restrs. and SS energy: 3.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -429.006600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.006600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.884775 (E_RNA) where: Base-Base interactions energy: -315.722 where: short stacking energy: -116.260 Base-Backbone interact. energy: -1.923 local terms energy: -122.239537 where: bonds (distance) C4'-P energy: -21.723 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -23.033 flat angles P-C4'-P energy: -18.931 tors. eta vs tors. theta energy: -32.209 Dist. restrs. and SS energy: 10.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -600.849662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.849662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.938380 (E_RNA) where: Base-Base interactions energy: -442.687 where: short stacking energy: -169.982 Base-Backbone interact. energy: -0.002 local terms energy: -159.551478 where: bonds (distance) C4'-P energy: -20.771 bonds (distance) P-C4' energy: -30.296 flat angles C4'-P-C4' energy: -33.713 flat angles P-C4'-P energy: -22.824 tors. eta vs tors. theta energy: -51.948 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.302 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -579.436427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.436427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.565155 (E_RNA) where: Base-Base interactions energy: -419.979 where: short stacking energy: -156.538 Base-Backbone interact. energy: -0.374 local terms energy: -159.617470 where: bonds (distance) C4'-P energy: -21.000 bonds (distance) P-C4' energy: -33.780 flat angles C4'-P-C4' energy: -34.316 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -47.881 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -589.355559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.355559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.550394 (E_RNA) where: Base-Base interactions energy: -424.751 where: short stacking energy: -160.548 Base-Backbone interact. energy: -0.001 local terms energy: -164.798170 where: bonds (distance) C4'-P energy: -29.136 bonds (distance) P-C4' energy: -27.090 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -25.807 tors. eta vs tors. theta energy: -50.383 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: 8 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -562.683124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.683124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.921297 (E_RNA) where: Base-Base interactions energy: -417.003 where: short stacking energy: -155.335 Base-Backbone interact. energy: -0.922 local terms energy: -144.996452 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -25.815 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -18.640 tors. eta vs tors. theta energy: -45.258 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: 5 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -567.919529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.919529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.277724 (E_RNA) where: Base-Base interactions energy: -410.444 where: short stacking energy: -156.614 Base-Backbone interact. energy: -0.001 local terms energy: -157.833179 where: bonds (distance) C4'-P energy: -19.002 bonds (distance) P-C4' energy: -27.995 flat angles C4'-P-C4' energy: -34.064 flat angles P-C4'-P energy: -25.842 tors. eta vs tors. theta energy: -50.930 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -513.572747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.572747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.570213 (E_RNA) where: Base-Base interactions energy: -387.828 where: short stacking energy: -140.931 Base-Backbone interact. energy: 0.223 local terms energy: -126.965199 where: bonds (distance) C4'-P energy: -17.987 bonds (distance) P-C4' energy: -23.583 flat angles C4'-P-C4' energy: -22.971 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -40.737 Dist. restrs. and SS energy: 0.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -525.522193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.522193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.192255 (E_RNA) where: Base-Base interactions energy: -396.951 where: short stacking energy: -139.049 Base-Backbone interact. energy: -0.122 local terms energy: -129.118913 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -19.637 flat angles C4'-P-C4' energy: -29.661 flat angles P-C4'-P energy: -18.501 tors. eta vs tors. theta energy: -37.027 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: 10 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -483.884780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.884780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.064508 (E_RNA) where: Base-Base interactions energy: -356.126 where: short stacking energy: -134.197 Base-Backbone interact. energy: 2.524 local terms energy: -132.463199 where: bonds (distance) C4'-P energy: -19.979 bonds (distance) P-C4' energy: -28.307 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -16.824 tors. eta vs tors. theta energy: -36.434 Dist. restrs. and SS energy: 2.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -442.428504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.428504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.381054 (E_RNA) where: Base-Base interactions energy: -333.487 where: short stacking energy: -125.155 Base-Backbone interact. energy: -0.990 local terms energy: -115.710081 where: bonds (distance) C4'-P energy: -22.576 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -22.507 flat angles P-C4'-P energy: -9.949 tors. eta vs tors. theta energy: -32.716 Dist. restrs. and SS energy: 6.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.806 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -477.164801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.164801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.505515 (E_RNA) where: Base-Base interactions energy: -354.153 where: short stacking energy: -126.850 Base-Backbone interact. energy: -0.014 local terms energy: -126.338072 where: bonds (distance) C4'-P energy: -14.216 bonds (distance) P-C4' energy: -26.142 flat angles C4'-P-C4' energy: -32.321 flat angles P-C4'-P energy: -15.305 tors. eta vs tors. theta energy: -38.353 Dist. restrs. and SS energy: 3.341 (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: 4 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -596.531555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.531555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.615009 (E_RNA) where: Base-Base interactions energy: -438.274 where: short stacking energy: -165.857 Base-Backbone interact. energy: -0.002 local terms energy: -158.720839 where: bonds (distance) C4'-P energy: -22.323 bonds (distance) P-C4' energy: -27.706 flat angles C4'-P-C4' energy: -33.204 flat angles P-C4'-P energy: -24.488 tors. eta vs tors. theta energy: -51.000 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -593.507514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.507514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.916477 (E_RNA) where: Base-Base interactions energy: -424.190 where: short stacking energy: -161.032 Base-Backbone interact. energy: -0.581 local terms energy: -169.144943 where: bonds (distance) C4'-P energy: -32.601 bonds (distance) P-C4' energy: -33.484 flat angles C4'-P-C4' energy: -29.198 flat angles P-C4'-P energy: -26.133 tors. eta vs tors. theta energy: -47.730 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: 2 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -574.435309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.435309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.687754 (E_RNA) where: Base-Base interactions energy: -422.505 where: short stacking energy: -153.616 Base-Backbone interact. energy: -0.218 local terms energy: -151.964892 where: bonds (distance) C4'-P energy: -28.333 bonds (distance) P-C4' energy: -25.752 flat angles C4'-P-C4' energy: -29.061 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: -46.346 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: 5 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -590.256374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.256374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.459676 (E_RNA) where: Base-Base interactions energy: -433.720 where: short stacking energy: -167.951 Base-Backbone interact. energy: -0.045 local terms energy: -156.694606 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -29.793 flat angles C4'-P-C4' energy: -29.632 flat angles P-C4'-P energy: -23.593 tors. eta vs tors. theta energy: -49.207 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -570.005999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.005999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.244677 (E_RNA) where: Base-Base interactions energy: -424.707 where: short stacking energy: -160.672 Base-Backbone interact. energy: -1.170 local terms energy: -144.368464 where: bonds (distance) C4'-P energy: -22.501 bonds (distance) P-C4' energy: -28.273 flat angles C4'-P-C4' energy: -28.078 flat angles P-C4'-P energy: -22.662 tors. eta vs tors. theta energy: -42.855 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: 1 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -538.015600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.015600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.317748 (E_RNA) where: Base-Base interactions energy: -394.313 where: short stacking energy: -140.003 Base-Backbone interact. energy: -0.522 local terms energy: -143.482550 where: bonds (distance) C4'-P energy: -29.588 bonds (distance) P-C4' energy: -30.858 flat angles C4'-P-C4' energy: -24.935 flat angles P-C4'-P energy: -18.855 tors. eta vs tors. theta energy: -39.246 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: 45 Temperature: 1.200000 Total energy: -509.982642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.982642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.611048 (E_RNA) where: Base-Base interactions energy: -382.603 where: short stacking energy: -133.746 Base-Backbone interact. energy: -0.504 local terms energy: -133.587807 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -31.023 flat angles C4'-P-C4' energy: -25.092 flat angles P-C4'-P energy: -19.232 tors. eta vs tors. theta energy: -35.173 Dist. restrs. and SS energy: 5.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.084 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -474.563641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.563641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.189601 (E_RNA) where: Base-Base interactions energy: -361.186 where: short stacking energy: -133.687 Base-Backbone interact. energy: -0.098 local terms energy: -114.905914 where: bonds (distance) C4'-P energy: -19.148 bonds (distance) P-C4' energy: -15.833 flat angles C4'-P-C4' energy: -24.501 flat angles P-C4'-P energy: -19.471 tors. eta vs tors. theta energy: -35.953 Dist. restrs. and SS energy: 1.626 (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: 7 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -459.455213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.455213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.802368 (E_RNA) where: Base-Base interactions energy: -348.692 where: short stacking energy: -130.524 Base-Backbone interact. energy: -0.950 local terms energy: -125.160277 where: bonds (distance) C4'-P energy: -21.701 bonds (distance) P-C4' energy: -27.395 flat angles C4'-P-C4' energy: -22.651 flat angles P-C4'-P energy: -19.086 tors. eta vs tors. theta energy: -34.327 Dist. restrs. and SS energy: 15.347 (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: 9 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -452.024119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.024119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.937438 (E_RNA) where: Base-Base interactions energy: -320.415 where: short stacking energy: -114.278 Base-Backbone interact. energy: -0.006 local terms energy: -138.104519 where: bonds (distance) C4'-P energy: -25.339 bonds (distance) P-C4' energy: -29.780 flat angles C4'-P-C4' energy: -28.442 flat angles P-C4'-P energy: -17.582 tors. eta vs tors. theta energy: -36.961 Dist. restrs. and SS energy: 5.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.588 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -594.021923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.021923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.109469 (E_RNA) where: Base-Base interactions energy: -439.493 where: short stacking energy: -170.813 Base-Backbone interact. energy: -0.044 local terms energy: -154.572172 where: bonds (distance) C4'-P energy: -24.801 bonds (distance) P-C4' energy: -25.371 flat angles C4'-P-C4' energy: -31.367 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -50.294 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: 3 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -607.640734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.640734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.912696 (E_RNA) where: Base-Base interactions energy: -438.506 where: short stacking energy: -164.837 Base-Backbone interact. energy: -0.000 local terms energy: -169.406690 where: bonds (distance) C4'-P energy: -28.284 bonds (distance) P-C4' energy: -26.836 flat angles C4'-P-C4' energy: -36.794 flat angles P-C4'-P energy: -27.453 tors. eta vs tors. theta energy: -50.039 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -583.215582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.215582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.552388 (E_RNA) where: Base-Base interactions energy: -436.045 where: short stacking energy: -165.691 Base-Backbone interact. energy: -0.001 local terms energy: -147.505974 where: bonds (distance) C4'-P energy: -19.509 bonds (distance) P-C4' energy: -24.739 flat angles C4'-P-C4' energy: -31.421 flat angles P-C4'-P energy: -24.693 tors. eta vs tors. theta energy: -47.144 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -565.733172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.733172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.150558 (E_RNA) where: Base-Base interactions energy: -411.145 where: short stacking energy: -149.430 Base-Backbone interact. energy: -0.191 local terms energy: -154.814809 where: bonds (distance) C4'-P energy: -25.342 bonds (distance) P-C4' energy: -31.295 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -21.594 tors. eta vs tors. theta energy: -45.211 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -558.760805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.760805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.088976 (E_RNA) where: Base-Base interactions energy: -415.015 where: short stacking energy: -154.386 Base-Backbone interact. energy: -0.210 local terms energy: -143.863801 where: bonds (distance) C4'-P energy: -24.472 bonds (distance) P-C4' energy: -22.872 flat angles C4'-P-C4' energy: -33.235 flat angles P-C4'-P energy: -15.869 tors. eta vs tors. theta energy: -47.416 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: 1 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -537.989623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.989623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.796667 (E_RNA) where: Base-Base interactions energy: -394.928 where: short stacking energy: -136.700 Base-Backbone interact. energy: -0.354 local terms energy: -143.515193 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -22.692 flat angles C4'-P-C4' energy: -29.675 flat angles P-C4'-P energy: -24.910 tors. eta vs tors. theta energy: -39.519 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -501.483514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.483514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.609913 (E_RNA) where: Base-Base interactions energy: -374.973 where: short stacking energy: -133.630 Base-Backbone interact. energy: 1.065 local terms energy: -131.730015 where: bonds (distance) C4'-P energy: -28.387 bonds (distance) P-C4' energy: -24.510 flat angles C4'-P-C4' energy: -28.285 flat angles P-C4'-P energy: -16.173 tors. eta vs tors. theta energy: -34.376 Dist. restrs. and SS energy: 2.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.028 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -489.360225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.360225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.724590 (E_RNA) where: Base-Base interactions energy: -370.094 where: short stacking energy: -135.144 Base-Backbone interact. energy: 2.010 local terms energy: -123.640905 where: bonds (distance) C4'-P energy: -22.521 bonds (distance) P-C4' energy: -22.774 flat angles C4'-P-C4' energy: -23.967 flat angles P-C4'-P energy: -19.556 tors. eta vs tors. theta energy: -34.823 Dist. restrs. and SS energy: 2.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -467.821528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.821528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.855687 (E_RNA) where: Base-Base interactions energy: -359.352 where: short stacking energy: -135.431 Base-Backbone interact. energy: 1.185 local terms energy: -114.688805 where: bonds (distance) C4'-P energy: -24.957 bonds (distance) P-C4' energy: -13.854 flat angles C4'-P-C4' energy: -28.609 flat angles P-C4'-P energy: -11.240 tors. eta vs tors. theta energy: -36.029 Dist. restrs. and SS energy: 5.034 (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: 7 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -436.742291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.742291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.995911 (E_RNA) where: Base-Base interactions energy: -331.775 where: short stacking energy: -122.192 Base-Backbone interact. energy: -1.042 local terms energy: -112.178689 where: bonds (distance) C4'-P energy: -28.019 bonds (distance) P-C4' energy: -13.857 flat angles C4'-P-C4' energy: -28.978 flat angles P-C4'-P energy: -7.573 tors. eta vs tors. theta energy: -33.752 Dist. restrs. and SS energy: 8.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -599.552788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.552788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.715473 (E_RNA) where: Base-Base interactions energy: -429.151 where: short stacking energy: -163.477 Base-Backbone interact. energy: -0.001 local terms energy: -170.563621 where: bonds (distance) C4'-P energy: -34.667 bonds (distance) P-C4' energy: -29.164 flat angles C4'-P-C4' energy: -31.705 flat angles P-C4'-P energy: -26.224 tors. eta vs tors. theta energy: -48.803 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -591.454730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.454730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.806912 (E_RNA) where: Base-Base interactions energy: -434.221 where: short stacking energy: -168.019 Base-Backbone interact. energy: -0.000 local terms energy: -157.585737 where: bonds (distance) C4'-P energy: -26.172 bonds (distance) P-C4' energy: -27.566 flat angles C4'-P-C4' energy: -31.818 flat angles P-C4'-P energy: -22.532 tors. eta vs tors. theta energy: -49.497 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -591.955395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.955395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.303442 (E_RNA) where: Base-Base interactions energy: -433.891 where: short stacking energy: -166.917 Base-Backbone interact. energy: -0.002 local terms energy: -158.410086 where: bonds (distance) C4'-P energy: -27.222 bonds (distance) P-C4' energy: -22.665 flat angles C4'-P-C4' energy: -33.649 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -51.255 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: 8 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -564.501287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.501287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.567415 (E_RNA) where: Base-Base interactions energy: -407.487 where: short stacking energy: -151.005 Base-Backbone interact. energy: -0.376 local terms energy: -156.704004 where: bonds (distance) C4'-P energy: -29.107 bonds (distance) P-C4' energy: -32.354 flat angles C4'-P-C4' energy: -26.019 flat angles P-C4'-P energy: -24.934 tors. eta vs tors. theta energy: -44.289 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: 5, replica: 2 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -543.917984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.917984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.196985 (E_RNA) where: Base-Base interactions energy: -403.073 where: short stacking energy: -145.687 Base-Backbone interact. energy: -0.975 local terms energy: -140.148961 where: bonds (distance) C4'-P energy: -18.865 bonds (distance) P-C4' energy: -28.140 flat angles C4'-P-C4' energy: -31.399 flat angles P-C4'-P energy: -19.140 tors. eta vs tors. theta energy: -42.604 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -536.929375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.929375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.509733 (E_RNA) where: Base-Base interactions energy: -411.180 where: short stacking energy: -147.635 Base-Backbone interact. energy: -0.186 local terms energy: -126.143934 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -16.335 flat angles C4'-P-C4' energy: -26.955 flat angles P-C4'-P energy: -23.665 tors. eta vs tors. theta energy: -36.702 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -518.083964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.083964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.016967 (E_RNA) where: Base-Base interactions energy: -392.901 where: short stacking energy: -144.140 Base-Backbone interact. energy: -0.033 local terms energy: -126.083478 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -23.765 flat angles C4'-P-C4' energy: -29.004 flat angles P-C4'-P energy: -14.567 tors. eta vs tors. theta energy: -37.327 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -479.380039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.380039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.036464 (E_RNA) where: Base-Base interactions energy: -351.585 where: short stacking energy: -125.629 Base-Backbone interact. energy: -0.084 local terms energy: -128.367719 where: bonds (distance) C4'-P energy: -19.276 bonds (distance) P-C4' energy: -29.151 flat angles C4'-P-C4' energy: -23.824 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -34.618 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: 9 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -478.221908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.221908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.736251 (E_RNA) where: Base-Base interactions energy: -354.538 where: short stacking energy: -118.338 Base-Backbone interact. energy: 0.134 local terms energy: -126.332458 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -23.927 flat angles C4'-P-C4' energy: -25.730 flat angles P-C4'-P energy: -20.815 tors. eta vs tors. theta energy: -34.303 Dist. restrs. and SS energy: 2.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -421.923755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.923755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.403744 (E_RNA) where: Base-Base interactions energy: -318.885 where: short stacking energy: -117.885 Base-Backbone interact. energy: -1.286 local terms energy: -107.231814 where: bonds (distance) C4'-P energy: -23.530 bonds (distance) P-C4' energy: -14.379 flat angles C4'-P-C4' energy: -23.346 flat angles P-C4'-P energy: -11.492 tors. eta vs tors. theta energy: -34.485 Dist. restrs. and SS energy: 5.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -594.324290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.324290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.819593 (E_RNA) where: Base-Base interactions energy: -430.317 where: short stacking energy: -161.847 Base-Backbone interact. energy: -0.638 local terms energy: -163.864293 where: bonds (distance) C4'-P energy: -32.367 bonds (distance) P-C4' energy: -25.643 flat angles C4'-P-C4' energy: -32.302 flat angles P-C4'-P energy: -24.528 tors. eta vs tors. theta energy: -49.024 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -595.671969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.671969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.756632 (E_RNA) where: Base-Base interactions energy: -436.434 where: short stacking energy: -165.281 Base-Backbone interact. energy: -0.211 local terms energy: -159.110955 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -26.809 flat angles C4'-P-C4' energy: -32.543 flat angles P-C4'-P energy: -22.387 tors. eta vs tors. theta energy: -49.006 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: 48 Temperature: 1.000000 Total energy: -572.052372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.052372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.343917 (E_RNA) where: Base-Base interactions energy: -421.666 where: short stacking energy: -156.773 Base-Backbone interact. energy: -0.131 local terms energy: -150.547206 where: bonds (distance) C4'-P energy: -29.645 bonds (distance) P-C4' energy: -31.338 flat angles C4'-P-C4' energy: -27.445 flat angles P-C4'-P energy: -18.848 tors. eta vs tors. theta energy: -43.271 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: 3 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -585.502576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.502576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.612728 (E_RNA) where: Base-Base interactions energy: -437.444 where: short stacking energy: -165.190 Base-Backbone interact. energy: -0.003 local terms energy: -148.165955 where: bonds (distance) C4'-P energy: -25.447 bonds (distance) P-C4' energy: -25.851 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -16.386 tors. eta vs tors. theta energy: -50.509 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: 1 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -541.251469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.251469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.094923 (E_RNA) where: Base-Base interactions energy: -394.579 where: short stacking energy: -148.768 Base-Backbone interact. energy: -0.455 local terms energy: -147.060749 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -27.514 flat angles C4'-P-C4' energy: -35.564 flat angles P-C4'-P energy: -18.228 tors. eta vs tors. theta energy: -40.618 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: 6, replica: 2 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -547.911111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.911111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.625860 (E_RNA) where: Base-Base interactions energy: -406.033 where: short stacking energy: -146.402 Base-Backbone interact. energy: -0.606 local terms energy: -144.474734 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -27.448 flat angles P-C4'-P energy: -20.086 tors. eta vs tors. theta energy: -47.883 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.488 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -509.621051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.621051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.342327 (E_RNA) where: Base-Base interactions energy: -378.262 where: short stacking energy: -137.185 Base-Backbone interact. energy: -0.011 local terms energy: -132.162180 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -27.675 flat angles C4'-P-C4' energy: -30.426 flat angles P-C4'-P energy: -16.513 tors. eta vs tors. theta energy: -33.848 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -503.830739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.830739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.176004 (E_RNA) where: Base-Base interactions energy: -382.964 where: short stacking energy: -140.695 Base-Backbone interact. energy: -0.027 local terms energy: -124.184561 where: bonds (distance) C4'-P energy: -20.014 bonds (distance) P-C4' energy: -25.048 flat angles C4'-P-C4' energy: -30.809 flat angles P-C4'-P energy: -11.896 tors. eta vs tors. theta energy: -36.417 Dist. restrs. and SS energy: 3.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -502.154958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.154958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.674223 (E_RNA) where: Base-Base interactions energy: -372.732 where: short stacking energy: -140.300 Base-Backbone interact. energy: 3.704 local terms energy: -134.646086 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -26.089 flat angles C4'-P-C4' energy: -23.713 flat angles P-C4'-P energy: -22.976 tors. eta vs tors. theta energy: -39.137 Dist. restrs. and SS energy: 1.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -427.533409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.533409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.441808 (E_RNA) where: Base-Base interactions energy: -337.598 where: short stacking energy: -123.849 Base-Backbone interact. energy: 0.096 local terms energy: -107.329633 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -20.608 flat angles C4'-P-C4' energy: -22.381 flat angles P-C4'-P energy: -9.506 tors. eta vs tors. theta energy: -33.296 Dist. restrs. and SS energy: 16.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -606.088278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.088278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.250831 (E_RNA) where: Base-Base interactions energy: -442.968 where: short stacking energy: -162.091 Base-Backbone interact. energy: -0.289 local terms energy: -162.994541 where: bonds (distance) C4'-P energy: -28.727 bonds (distance) P-C4' energy: -31.471 flat angles C4'-P-C4' energy: -31.347 flat angles P-C4'-P energy: -21.807 tors. eta vs tors. theta energy: -49.642 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -589.105001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.105001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.716156 (E_RNA) where: Base-Base interactions energy: -426.043 where: short stacking energy: -160.016 Base-Backbone interact. energy: -0.473 local terms energy: -163.199747 where: bonds (distance) C4'-P energy: -32.640 bonds (distance) P-C4' energy: -28.697 flat angles C4'-P-C4' energy: -31.819 flat angles P-C4'-P energy: -24.543 tors. eta vs tors. theta energy: -45.501 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: 3, replica: 4 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -584.674319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.674319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.857392 (E_RNA) where: Base-Base interactions energy: -422.477 where: short stacking energy: -159.282 Base-Backbone interact. energy: -0.002 local terms energy: -162.378255 where: bonds (distance) C4'-P energy: -29.983 bonds (distance) P-C4' energy: -26.713 flat angles C4'-P-C4' energy: -32.463 flat angles P-C4'-P energy: -22.795 tors. eta vs tors. theta energy: -50.425 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: 3 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -584.128719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.128719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.584762 (E_RNA) where: Base-Base interactions energy: -429.542 where: short stacking energy: -164.735 Base-Backbone interact. energy: -0.330 local terms energy: -154.712713 where: bonds (distance) C4'-P energy: -22.358 bonds (distance) P-C4' energy: -27.660 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: -50.056 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: 1 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -538.721451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.721451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.242097 (E_RNA) where: Base-Base interactions energy: -401.408 where: short stacking energy: -141.787 Base-Backbone interact. energy: 0.334 local terms energy: -138.168259 where: bonds (distance) C4'-P energy: -20.384 bonds (distance) P-C4' energy: -28.905 flat angles C4'-P-C4' energy: -28.954 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -40.171 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: 2 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -547.145758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.145758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.539081 (E_RNA) where: Base-Base interactions energy: -405.447 where: short stacking energy: -150.748 Base-Backbone interact. energy: -0.327 local terms energy: -141.972102 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -24.572 flat angles C4'-P-C4' energy: -28.717 flat angles P-C4'-P energy: -19.928 tors. eta vs tors. theta energy: -44.585 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -493.085971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.085971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.349096 (E_RNA) where: Base-Base interactions energy: -376.202 where: short stacking energy: -139.860 Base-Backbone interact. energy: 0.070 local terms energy: -120.216904 where: bonds (distance) C4'-P energy: -19.845 bonds (distance) P-C4' energy: -14.034 flat angles C4'-P-C4' energy: -29.037 flat angles P-C4'-P energy: -22.411 tors. eta vs tors. theta energy: -34.890 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: 8, replica: 9 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -510.967344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.967344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.511293 (E_RNA) where: Base-Base interactions energy: -389.732 where: short stacking energy: -143.048 Base-Backbone interact. energy: -1.355 local terms energy: -122.424319 where: bonds (distance) C4'-P energy: -17.334 bonds (distance) P-C4' energy: -29.888 flat angles C4'-P-C4' energy: -28.120 flat angles P-C4'-P energy: -10.322 tors. eta vs tors. theta energy: -36.762 Dist. restrs. and SS energy: 2.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -506.711686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.711686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.644949 (E_RNA) where: Base-Base interactions energy: -386.677 where: short stacking energy: -146.516 Base-Backbone interact. energy: -0.073 local terms energy: -120.895252 where: bonds (distance) C4'-P energy: -15.476 bonds (distance) P-C4' energy: -24.382 flat angles C4'-P-C4' energy: -21.855 flat angles P-C4'-P energy: -20.266 tors. eta vs tors. theta energy: -38.917 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -426.150808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.150808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.005369 (E_RNA) where: Base-Base interactions energy: -323.695 where: short stacking energy: -113.548 Base-Backbone interact. energy: 1.526 local terms energy: -113.836848 where: bonds (distance) C4'-P energy: -17.183 bonds (distance) P-C4' energy: -27.332 flat angles C4'-P-C4' energy: -24.934 flat angles P-C4'-P energy: -10.587 tors. eta vs tors. theta energy: -33.801 Dist. restrs. and SS energy: 9.855 (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: 8 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -583.788832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.788832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.925874 (E_RNA) where: Base-Base interactions energy: -427.342 where: short stacking energy: -158.196 Base-Backbone interact. energy: -0.738 local terms energy: -155.846013 where: bonds (distance) C4'-P energy: -29.030 bonds (distance) P-C4' energy: -29.221 flat angles C4'-P-C4' energy: -25.851 flat angles P-C4'-P energy: -24.573 tors. eta vs tors. theta energy: -47.171 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -597.162670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.162670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.381605 (E_RNA) where: Base-Base interactions energy: -429.589 where: short stacking energy: -161.699 Base-Backbone interact. energy: -0.574 local terms energy: -167.218490 where: bonds (distance) C4'-P energy: -29.310 bonds (distance) P-C4' energy: -29.172 flat angles C4'-P-C4' energy: -31.898 flat angles P-C4'-P energy: -28.581 tors. eta vs tors. theta energy: -48.258 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: 3 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -589.612279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.612279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.998229 (E_RNA) where: Base-Base interactions energy: -430.140 where: short stacking energy: -166.445 Base-Backbone interact. energy: -0.002 local terms energy: -159.856730 where: bonds (distance) C4'-P energy: -22.319 bonds (distance) P-C4' energy: -31.422 flat angles C4'-P-C4' energy: -33.007 flat angles P-C4'-P energy: -21.833 tors. eta vs tors. theta energy: -51.276 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -576.525343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.525343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.825350 (E_RNA) where: Base-Base interactions energy: -421.306 where: short stacking energy: -158.243 Base-Backbone interact. energy: -0.001 local terms energy: -155.878518 where: bonds (distance) C4'-P energy: -27.328 bonds (distance) P-C4' energy: -27.449 flat angles C4'-P-C4' energy: -33.171 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -46.246 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -555.009412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.009412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.165538 (E_RNA) where: Base-Base interactions energy: -415.503 where: short stacking energy: -156.605 Base-Backbone interact. energy: -0.461 local terms energy: -139.201510 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -27.072 flat angles C4'-P-C4' energy: -20.688 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: -44.061 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -533.664078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.664078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.437823 (E_RNA) where: Base-Base interactions energy: -397.535 where: short stacking energy: -139.195 Base-Backbone interact. energy: 3.612 local terms energy: -141.515166 where: bonds (distance) C4'-P energy: -23.934 bonds (distance) P-C4' energy: -27.524 flat angles C4'-P-C4' energy: -30.070 flat angles P-C4'-P energy: -20.110 tors. eta vs tors. theta energy: -39.876 Dist. restrs. and SS energy: 1.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -503.652181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.652181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.481992 (E_RNA) where: Base-Base interactions energy: -384.774 where: short stacking energy: -139.345 Base-Backbone interact. energy: 7.677 local terms energy: -127.385195 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -23.087 flat angles C4'-P-C4' energy: -29.193 flat angles P-C4'-P energy: -14.917 tors. eta vs tors. theta energy: -36.206 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -500.030212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.030212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.509551 (E_RNA) where: Base-Base interactions energy: -379.464 where: short stacking energy: -136.072 Base-Backbone interact. energy: -0.219 local terms energy: -121.827135 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -21.115 flat angles C4'-P-C4' energy: -25.042 flat angles P-C4'-P energy: -12.734 tors. eta vs tors. theta energy: -38.507 Dist. restrs. and SS energy: 1.479 (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: 6 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -506.805119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.805119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.464848 (E_RNA) where: Base-Base interactions energy: -375.219 where: short stacking energy: -133.977 Base-Backbone interact. energy: -0.043 local terms energy: -135.202834 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -31.697 flat angles C4'-P-C4' energy: -27.432 flat angles P-C4'-P energy: -15.008 tors. eta vs tors. theta energy: -37.428 Dist. restrs. and SS energy: 3.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -445.574325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.574325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.023314 (E_RNA) where: Base-Base interactions energy: -349.299 where: short stacking energy: -133.184 Base-Backbone interact. energy: -1.406 local terms energy: -102.318175 where: bonds (distance) C4'-P energy: -17.779 bonds (distance) P-C4' energy: -15.172 flat angles C4'-P-C4' energy: -24.316 flat angles P-C4'-P energy: -9.560 tors. eta vs tors. theta energy: -35.491 Dist. restrs. and SS energy: 7.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -584.268113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.268113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.514362 (E_RNA) where: Base-Base interactions energy: -429.369 where: short stacking energy: -158.561 Base-Backbone interact. energy: -0.503 local terms energy: -154.641794 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -28.555 flat angles C4'-P-C4' energy: -33.523 flat angles P-C4'-P energy: -24.150 tors. eta vs tors. theta energy: -43.851 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -592.445410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.445410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.519980 (E_RNA) where: Base-Base interactions energy: -434.094 where: short stacking energy: -164.193 Base-Backbone interact. energy: -0.001 local terms energy: -158.424167 where: bonds (distance) C4'-P energy: -22.056 bonds (distance) P-C4' energy: -29.457 flat angles C4'-P-C4' energy: -32.773 flat angles P-C4'-P energy: -24.334 tors. eta vs tors. theta energy: -49.803 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -586.757795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.757795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.502012 (E_RNA) where: Base-Base interactions energy: -414.160 where: short stacking energy: -160.033 Base-Backbone interact. energy: -0.437 local terms energy: -172.905183 where: bonds (distance) C4'-P energy: -29.067 bonds (distance) P-C4' energy: -32.765 flat angles C4'-P-C4' energy: -32.180 flat angles P-C4'-P energy: -27.740 tors. eta vs tors. theta energy: -51.153 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -566.859403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.859403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.234606 (E_RNA) where: Base-Base interactions energy: -422.450 where: short stacking energy: -160.289 Base-Backbone interact. energy: -0.254 local terms energy: -144.530861 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -29.314 flat angles C4'-P-C4' energy: -27.144 flat angles P-C4'-P energy: -15.935 tors. eta vs tors. theta energy: -45.617 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: 4 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -572.628316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.628316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.329519 (E_RNA) where: Base-Base interactions energy: -415.522 where: short stacking energy: -164.559 Base-Backbone interact. energy: -0.576 local terms energy: -157.231715 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -33.213 flat angles C4'-P-C4' energy: -33.281 flat angles P-C4'-P energy: -18.898 tors. eta vs tors. theta energy: -49.369 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -540.944331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.944331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.608018 (E_RNA) where: Base-Base interactions energy: -402.808 where: short stacking energy: -147.149 Base-Backbone interact. energy: 3.969 local terms energy: -142.769691 where: bonds (distance) C4'-P energy: -21.242 bonds (distance) P-C4' energy: -26.118 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -40.019 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: 7, replica: 10 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -507.989493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.989493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.867809 (E_RNA) where: Base-Base interactions energy: -375.048 where: short stacking energy: -143.382 Base-Backbone interact. energy: -0.137 local terms energy: -134.683044 where: bonds (distance) C4'-P energy: -17.719 bonds (distance) P-C4' energy: -24.886 flat angles C4'-P-C4' energy: -29.822 flat angles P-C4'-P energy: -23.700 tors. eta vs tors. theta energy: -38.557 Dist. restrs. and SS energy: 1.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -500.130708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.130708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.003733 (E_RNA) where: Base-Base interactions energy: -368.580 where: short stacking energy: -134.095 Base-Backbone interact. energy: -0.208 local terms energy: -133.215049 where: bonds (distance) C4'-P energy: -26.490 bonds (distance) P-C4' energy: -23.012 flat angles C4'-P-C4' energy: -27.638 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: -36.513 Dist. restrs. and SS energy: 1.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -500.584416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.584416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.247114 (E_RNA) where: Base-Base interactions energy: -380.542 where: short stacking energy: -143.873 Base-Backbone interact. energy: -0.401 local terms energy: -127.304051 where: bonds (distance) C4'-P energy: -21.182 bonds (distance) P-C4' energy: -23.506 flat angles C4'-P-C4' energy: -28.349 flat angles P-C4'-P energy: -13.370 tors. eta vs tors. theta energy: -40.897 Dist. restrs. and SS energy: 7.663 (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: 7 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -466.718235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.718235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.525279 (E_RNA) where: Base-Base interactions energy: -335.604 where: short stacking energy: -119.241 Base-Backbone interact. energy: -1.168 local terms energy: -136.753672 where: bonds (distance) C4'-P energy: -27.581 bonds (distance) P-C4' energy: -25.881 flat angles C4'-P-C4' energy: -27.641 flat angles P-C4'-P energy: -18.991 tors. eta vs tors. theta energy: -36.660 Dist. restrs. and SS energy: 6.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -599.417965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.417965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.660601 (E_RNA) where: Base-Base interactions energy: -435.396 where: short stacking energy: -163.449 Base-Backbone interact. energy: -0.002 local terms energy: -164.261874 where: bonds (distance) C4'-P energy: -29.513 bonds (distance) P-C4' energy: -31.037 flat angles C4'-P-C4' energy: -29.418 flat angles P-C4'-P energy: -24.924 tors. eta vs tors. theta energy: -49.370 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: 8 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -582.467627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.467627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.618678 (E_RNA) where: Base-Base interactions energy: -423.789 where: short stacking energy: -159.495 Base-Backbone interact. energy: 0.368 local terms energy: -159.197454 where: bonds (distance) C4'-P energy: -28.175 bonds (distance) P-C4' energy: -28.528 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -24.722 tors. eta vs tors. theta energy: -45.475 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: 5 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -586.456764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.456764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.713897 (E_RNA) where: Base-Base interactions energy: -434.985 where: short stacking energy: -167.616 Base-Backbone interact. energy: -0.003 local terms energy: -151.725752 where: bonds (distance) C4'-P energy: -21.401 bonds (distance) P-C4' energy: -26.959 flat angles C4'-P-C4' energy: -32.664 flat angles P-C4'-P energy: -22.320 tors. eta vs tors. theta energy: -48.381 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: 52 Temperature: 1.050000 Total energy: -555.461996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.461996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.737385 (E_RNA) where: Base-Base interactions energy: -411.328 where: short stacking energy: -151.254 Base-Backbone interact. energy: -0.676 local terms energy: -143.733260 where: bonds (distance) C4'-P energy: -27.366 bonds (distance) P-C4' energy: -22.735 flat angles C4'-P-C4' energy: -28.074 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -43.938 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -590.979043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.979043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.116348 (E_RNA) where: Base-Base interactions energy: -426.545 where: short stacking energy: -161.757 Base-Backbone interact. energy: -0.169 local terms energy: -164.403311 where: bonds (distance) C4'-P energy: -25.379 bonds (distance) P-C4' energy: -31.266 flat angles C4'-P-C4' energy: -29.999 flat angles P-C4'-P energy: -27.957 tors. eta vs tors. theta energy: -49.802 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: 52 Temperature: 1.150000 Total energy: -533.496564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.496564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.582415 (E_RNA) where: Base-Base interactions energy: -392.424 where: short stacking energy: -144.151 Base-Backbone interact. energy: 0.637 local terms energy: -142.795417 where: bonds (distance) C4'-P energy: -25.776 bonds (distance) P-C4' energy: -22.588 flat angles C4'-P-C4' energy: -31.967 flat angles P-C4'-P energy: -22.623 tors. eta vs tors. theta energy: -39.842 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -490.343095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.343095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.406193 (E_RNA) where: Base-Base interactions energy: -379.139 where: short stacking energy: -135.882 Base-Backbone interact. energy: -0.340 local terms energy: -111.927613 where: bonds (distance) C4'-P energy: -22.097 bonds (distance) P-C4' energy: -15.967 flat angles C4'-P-C4' energy: -26.346 flat angles P-C4'-P energy: -17.794 tors. eta vs tors. theta energy: -29.724 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -486.425018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.425018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.049776 (E_RNA) where: Base-Base interactions energy: -365.150 where: short stacking energy: -137.875 Base-Backbone interact. energy: -0.964 local terms energy: -123.897995 where: bonds (distance) C4'-P energy: -18.007 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -27.361 flat angles P-C4'-P energy: -16.937 tors. eta vs tors. theta energy: -36.065 Dist. restrs. and SS energy: 2.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.963 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -500.185458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.185458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.323027 (E_RNA) where: Base-Base interactions energy: -382.949 where: short stacking energy: -133.210 Base-Backbone interact. energy: 3.021 local terms energy: -123.394274 where: bonds (distance) C4'-P energy: -19.125 bonds (distance) P-C4' energy: -25.706 flat angles C4'-P-C4' energy: -25.952 flat angles P-C4'-P energy: -15.019 tors. eta vs tors. theta energy: -37.592 Dist. restrs. and SS energy: 3.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -465.143611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.143611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.444796 (E_RNA) where: Base-Base interactions energy: -354.442 where: short stacking energy: -127.296 Base-Backbone interact. energy: -1.057 local terms energy: -116.945095 where: bonds (distance) C4'-P energy: -21.681 bonds (distance) P-C4' energy: -20.631 flat angles C4'-P-C4' energy: -26.703 flat angles P-C4'-P energy: -11.974 tors. eta vs tors. theta energy: -35.956 Dist. restrs. and SS energy: 7.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -602.740888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.740888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.853946 (E_RNA) where: Base-Base interactions energy: -442.642 where: short stacking energy: -165.677 Base-Backbone interact. energy: -0.001 local terms energy: -160.211493 where: bonds (distance) C4'-P energy: -24.850 bonds (distance) P-C4' energy: -28.789 flat angles C4'-P-C4' energy: -29.158 flat angles P-C4'-P energy: -26.799 tors. eta vs tors. theta energy: -50.615 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -597.172558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.172558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.446587 (E_RNA) where: Base-Base interactions energy: -437.425 where: short stacking energy: -166.444 Base-Backbone interact. energy: -0.006 local terms energy: -160.015887 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -26.626 flat angles C4'-P-C4' energy: -31.470 flat angles P-C4'-P energy: -25.015 tors. eta vs tors. theta energy: -51.268 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -574.286196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.286196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.642065 (E_RNA) where: Base-Base interactions energy: -424.317 where: short stacking energy: -159.735 Base-Backbone interact. energy: -0.193 local terms energy: -150.132611 where: bonds (distance) C4'-P energy: -28.259 bonds (distance) P-C4' energy: -20.967 flat angles C4'-P-C4' energy: -36.012 flat angles P-C4'-P energy: -19.460 tors. eta vs tors. theta energy: -45.434 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -584.411998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.411998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.716089 (E_RNA) where: Base-Base interactions energy: -424.181 where: short stacking energy: -157.358 Base-Backbone interact. energy: -0.001 local terms energy: -161.041575 where: bonds (distance) C4'-P energy: -26.206 bonds (distance) P-C4' energy: -27.710 flat angles C4'-P-C4' energy: -33.450 flat angles P-C4'-P energy: -24.567 tors. eta vs tors. theta energy: -49.108 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.508 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -552.911082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.911082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.820734 (E_RNA) where: Base-Base interactions energy: -409.597 where: short stacking energy: -152.581 Base-Backbone interact. energy: -0.351 local terms energy: -143.873175 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -28.905 flat angles C4'-P-C4' energy: -28.793 flat angles P-C4'-P energy: -15.029 tors. eta vs tors. theta energy: -44.467 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -541.489678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.489678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.694034 (E_RNA) where: Base-Base interactions energy: -391.572 where: short stacking energy: -142.772 Base-Backbone interact. energy: -0.120 local terms energy: -150.001488 where: bonds (distance) C4'-P energy: -29.314 bonds (distance) P-C4' energy: -31.756 flat angles C4'-P-C4' energy: -29.162 flat angles P-C4'-P energy: -18.432 tors. eta vs tors. theta energy: -41.338 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -509.357175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.357175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.855713 (E_RNA) where: Base-Base interactions energy: -374.322 where: short stacking energy: -138.400 Base-Backbone interact. energy: -0.105 local terms energy: -135.428958 where: bonds (distance) C4'-P energy: -22.909 bonds (distance) P-C4' energy: -27.347 flat angles C4'-P-C4' energy: -31.005 flat angles P-C4'-P energy: -16.238 tors. eta vs tors. theta energy: -37.930 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -504.673815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.673815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.514633 (E_RNA) where: Base-Base interactions energy: -372.769 where: short stacking energy: -141.720 Base-Backbone interact. energy: -0.050 local terms energy: -134.696092 where: bonds (distance) C4'-P energy: -22.227 bonds (distance) P-C4' energy: -21.495 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -14.231 tors. eta vs tors. theta energy: -44.729 Dist. restrs. and SS energy: 2.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -459.068101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.068101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.549241 (E_RNA) where: Base-Base interactions energy: -342.396 where: short stacking energy: -125.993 Base-Backbone interact. energy: -0.398 local terms energy: -122.872645 where: bonds (distance) C4'-P energy: -18.394 bonds (distance) P-C4' energy: -24.029 flat angles C4'-P-C4' energy: -24.100 flat angles P-C4'-P energy: -21.548 tors. eta vs tors. theta energy: -34.802 Dist. restrs. and SS energy: 5.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.118 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -473.360969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.360969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.683729 (E_RNA) where: Base-Base interactions energy: -352.484 where: short stacking energy: -134.872 Base-Backbone interact. energy: -1.910 local terms energy: -125.290531 where: bonds (distance) C4'-P energy: -17.016 bonds (distance) P-C4' energy: -27.270 flat angles C4'-P-C4' energy: -25.153 flat angles P-C4'-P energy: -20.038 tors. eta vs tors. theta energy: -35.814 Dist. restrs. and SS energy: 6.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -610.909888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.909888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.236707 (E_RNA) where: Base-Base interactions energy: -444.584 where: short stacking energy: -171.438 Base-Backbone interact. energy: -0.000 local terms energy: -166.652044 where: bonds (distance) C4'-P energy: -32.495 bonds (distance) P-C4' energy: -24.447 flat angles C4'-P-C4' energy: -35.052 flat angles P-C4'-P energy: -23.947 tors. eta vs tors. theta energy: -50.711 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -596.536613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.536613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.904593 (E_RNA) where: Base-Base interactions energy: -432.705 where: short stacking energy: -158.346 Base-Backbone interact. energy: -0.000 local terms energy: -164.198965 where: bonds (distance) C4'-P energy: -29.575 bonds (distance) P-C4' energy: -31.139 flat angles C4'-P-C4' energy: -30.165 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -50.124 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -593.031712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.031712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.392804 (E_RNA) where: Base-Base interactions energy: -429.791 where: short stacking energy: -162.615 Base-Backbone interact. energy: -0.000 local terms energy: -163.601996 where: bonds (distance) C4'-P energy: -28.268 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -30.248 flat angles P-C4'-P energy: -27.080 tors. eta vs tors. theta energy: -50.064 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: 8 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -568.984705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.984705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.320623 (E_RNA) where: Base-Base interactions energy: -422.943 where: short stacking energy: -163.317 Base-Backbone interact. energy: -0.303 local terms energy: -146.075233 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -26.110 flat angles C4'-P-C4' energy: -33.527 flat angles P-C4'-P energy: -18.793 tors. eta vs tors. theta energy: -41.986 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: 2 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -571.976457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.976457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.102716 (E_RNA) where: Base-Base interactions energy: -410.593 where: short stacking energy: -154.874 Base-Backbone interact. energy: -0.420 local terms energy: -161.089906 where: bonds (distance) C4'-P energy: -30.101 bonds (distance) P-C4' energy: -31.489 flat angles C4'-P-C4' energy: -32.351 flat angles P-C4'-P energy: -21.718 tors. eta vs tors. theta energy: -45.431 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: 1 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -538.706866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.706866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.995192 (E_RNA) where: Base-Base interactions energy: -401.746 where: short stacking energy: -147.688 Base-Backbone interact. energy: 3.529 local terms energy: -141.778418 where: bonds (distance) C4'-P energy: -29.775 bonds (distance) P-C4' energy: -24.692 flat angles C4'-P-C4' energy: -27.920 flat angles P-C4'-P energy: -19.726 tors. eta vs tors. theta energy: -39.665 Dist. restrs. and SS energy: 1.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -514.124058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.124058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.028485 (E_RNA) where: Base-Base interactions energy: -383.415 where: short stacking energy: -137.686 Base-Backbone interact. energy: -0.707 local terms energy: -130.906334 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -27.923 flat angles C4'-P-C4' energy: -24.460 flat angles P-C4'-P energy: -16.306 tors. eta vs tors. theta energy: -38.334 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -508.405052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.405052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.626815 (E_RNA) where: Base-Base interactions energy: -373.048 where: short stacking energy: -135.015 Base-Backbone interact. energy: 1.556 local terms energy: -139.134566 where: bonds (distance) C4'-P energy: -25.447 bonds (distance) P-C4' energy: -24.384 flat angles C4'-P-C4' energy: -28.042 flat angles P-C4'-P energy: -21.376 tors. eta vs tors. theta energy: -39.885 Dist. restrs. and SS energy: 2.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -472.781458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.781458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.015499 (E_RNA) where: Base-Base interactions energy: -350.570 where: short stacking energy: -126.668 Base-Backbone interact. energy: -1.369 local terms energy: -127.281256 where: bonds (distance) C4'-P energy: -25.319 bonds (distance) P-C4' energy: -21.688 flat angles C4'-P-C4' energy: -27.149 flat angles P-C4'-P energy: -16.303 tors. eta vs tors. theta energy: -36.822 Dist. restrs. and SS energy: 6.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -489.611157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.611157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.479717 (E_RNA) where: Base-Base interactions energy: -370.112 where: short stacking energy: -134.191 Base-Backbone interact. energy: -0.493 local terms energy: -121.795983 where: bonds (distance) C4'-P energy: -20.396 bonds (distance) P-C4' energy: -22.450 flat angles C4'-P-C4' energy: -28.491 flat angles P-C4'-P energy: -12.424 tors. eta vs tors. theta energy: -38.035 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.922 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -610.448089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.448089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.581748 (E_RNA) where: Base-Base interactions energy: -439.476 where: short stacking energy: -165.312 Base-Backbone interact. energy: -0.001 local terms energy: -171.105139 where: bonds (distance) C4'-P energy: -29.124 bonds (distance) P-C4' energy: -31.457 flat angles C4'-P-C4' energy: -34.876 flat angles P-C4'-P energy: -24.430 tors. eta vs tors. theta energy: -51.218 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -594.833532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.833532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.240947 (E_RNA) where: Base-Base interactions energy: -436.925 where: short stacking energy: -170.623 Base-Backbone interact. energy: -0.009 local terms energy: -158.306783 where: bonds (distance) C4'-P energy: -25.888 bonds (distance) P-C4' energy: -23.273 flat angles C4'-P-C4' energy: -34.393 flat angles P-C4'-P energy: -23.803 tors. eta vs tors. theta energy: -50.950 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -590.479304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.479304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.675159 (E_RNA) where: Base-Base interactions energy: -433.330 where: short stacking energy: -168.160 Base-Backbone interact. energy: -0.001 local terms energy: -157.343559 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -29.022 flat angles C4'-P-C4' energy: -28.696 flat angles P-C4'-P energy: -22.577 tors. eta vs tors. theta energy: -49.397 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: 55 Temperature: 1.050000 Total energy: -567.811200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.811200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.127019 (E_RNA) where: Base-Base interactions energy: -419.367 where: short stacking energy: -159.030 Base-Backbone interact. energy: -0.296 local terms energy: -148.464192 where: bonds (distance) C4'-P energy: -25.215 bonds (distance) P-C4' energy: -21.982 flat angles C4'-P-C4' energy: -32.458 flat angles P-C4'-P energy: -24.796 tors. eta vs tors. theta energy: -44.013 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -562.287127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.287127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.569343 (E_RNA) where: Base-Base interactions energy: -416.584 where: short stacking energy: -153.440 Base-Backbone interact. energy: -0.240 local terms energy: -145.745618 where: bonds (distance) C4'-P energy: -28.694 bonds (distance) P-C4' energy: -21.806 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -21.207 tors. eta vs tors. theta energy: -45.403 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: 6 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -516.139009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.139009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.781939 (E_RNA) where: Base-Base interactions energy: -377.937 where: short stacking energy: -139.194 Base-Backbone interact. energy: -0.873 local terms energy: -140.972087 where: bonds (distance) C4'-P energy: -27.263 bonds (distance) P-C4' energy: -23.589 flat angles C4'-P-C4' energy: -31.972 flat angles P-C4'-P energy: -17.728 tors. eta vs tors. theta energy: -40.421 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: 7, replica: 1 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -522.593196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.593196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.711973 (E_RNA) where: Base-Base interactions energy: -402.948 where: short stacking energy: -151.519 Base-Backbone interact. energy: 3.956 local terms energy: -124.720838 where: bonds (distance) C4'-P energy: -20.384 bonds (distance) P-C4' energy: -19.740 flat angles C4'-P-C4' energy: -27.915 flat angles P-C4'-P energy: -16.231 tors. eta vs tors. theta energy: -40.451 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -506.293812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.293812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.962872 (E_RNA) where: Base-Base interactions energy: -362.483 where: short stacking energy: -135.733 Base-Backbone interact. energy: 2.547 local terms energy: -148.026826 where: bonds (distance) C4'-P energy: -30.757 bonds (distance) P-C4' energy: -23.185 flat angles C4'-P-C4' energy: -34.832 flat angles P-C4'-P energy: -18.301 tors. eta vs tors. theta energy: -40.952 Dist. restrs. and SS energy: 1.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -490.580016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.580016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.932068 (E_RNA) where: Base-Base interactions energy: -367.852 where: short stacking energy: -133.322 Base-Backbone interact. energy: -0.394 local terms energy: -125.686419 where: bonds (distance) C4'-P energy: -21.466 bonds (distance) P-C4' energy: -20.267 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -15.259 tors. eta vs tors. theta energy: -38.256 Dist. restrs. and SS energy: 3.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -473.790064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.790064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.137923 (E_RNA) where: Base-Base interactions energy: -347.530 where: short stacking energy: -132.383 Base-Backbone interact. energy: -0.169 local terms energy: -129.850655 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -27.403 flat angles C4'-P-C4' energy: -23.979 flat angles P-C4'-P energy: -19.892 tors. eta vs tors. theta energy: -35.746 Dist. restrs. and SS energy: 3.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -601.952956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.952956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.043786 (E_RNA) where: Base-Base interactions energy: -428.554 where: short stacking energy: -165.778 Base-Backbone interact. energy: -0.786 local terms energy: -172.703257 where: bonds (distance) C4'-P energy: -30.867 bonds (distance) P-C4' energy: -26.172 flat angles C4'-P-C4' energy: -36.220 flat angles P-C4'-P energy: -27.754 tors. eta vs tors. theta energy: -51.690 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: 4 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -604.999148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.999148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.150096 (E_RNA) where: Base-Base interactions energy: -439.659 where: short stacking energy: -164.794 Base-Backbone interact. energy: -0.002 local terms energy: -165.489205 where: bonds (distance) C4'-P energy: -27.537 bonds (distance) P-C4' energy: -30.266 flat angles C4'-P-C4' energy: -30.822 flat angles P-C4'-P energy: -24.707 tors. eta vs tors. theta energy: -52.157 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: 3 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -595.270025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.270025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.768809 (E_RNA) where: Base-Base interactions energy: -436.000 where: short stacking energy: -167.184 Base-Backbone interact. energy: -0.008 local terms energy: -159.761470 where: bonds (distance) C4'-P energy: -20.796 bonds (distance) P-C4' energy: -31.673 flat angles C4'-P-C4' energy: -32.942 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -51.319 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -563.140944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.140944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.302653 (E_RNA) where: Base-Base interactions energy: -406.468 where: short stacking energy: -141.654 Base-Backbone interact. energy: -0.311 local terms energy: -156.523648 where: bonds (distance) C4'-P energy: -27.895 bonds (distance) P-C4' energy: -31.850 flat angles C4'-P-C4' energy: -26.688 flat angles P-C4'-P energy: -24.454 tors. eta vs tors. theta energy: -45.637 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: 8 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -562.759955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.759955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.162423 (E_RNA) where: Base-Base interactions energy: -428.940 where: short stacking energy: -163.899 Base-Backbone interact. energy: -0.480 local terms energy: -133.742774 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -19.618 flat angles C4'-P-C4' energy: -25.649 flat angles P-C4'-P energy: -19.521 tors. eta vs tors. theta energy: -42.835 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: 6 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -502.375830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.375830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.779751 (E_RNA) where: Base-Base interactions energy: -366.324 where: short stacking energy: -133.873 Base-Backbone interact. energy: -0.181 local terms energy: -140.274691 where: bonds (distance) C4'-P energy: -26.276 bonds (distance) P-C4' energy: -26.091 flat angles C4'-P-C4' energy: -26.520 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: -39.209 Dist. restrs. and SS energy: 4.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -513.533146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.533146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.415844 (E_RNA) where: Base-Base interactions energy: -384.256 where: short stacking energy: -139.102 Base-Backbone interact. energy: 1.638 local terms energy: -132.798031 where: bonds (distance) C4'-P energy: -29.322 bonds (distance) P-C4' energy: -20.586 flat angles C4'-P-C4' energy: -28.827 flat angles P-C4'-P energy: -16.519 tors. eta vs tors. theta energy: -37.545 Dist. restrs. and SS energy: 1.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -496.647724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.647724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.396462 (E_RNA) where: Base-Base interactions energy: -370.388 where: short stacking energy: -131.667 Base-Backbone interact. energy: -0.811 local terms energy: -128.197210 where: bonds (distance) C4'-P energy: -22.395 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -27.569 flat angles P-C4'-P energy: -12.625 tors. eta vs tors. theta energy: -37.700 Dist. restrs. and SS energy: 2.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -488.543067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.543067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.755532 (E_RNA) where: Base-Base interactions energy: -370.023 where: short stacking energy: -129.937 Base-Backbone interact. energy: 4.719 local terms energy: -124.452377 where: bonds (distance) C4'-P energy: -14.257 bonds (distance) P-C4' energy: -24.323 flat angles C4'-P-C4' energy: -24.825 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: -40.353 Dist. restrs. and SS energy: 1.212 (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: 10 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -493.679519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.679519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.560456 (E_RNA) where: Base-Base interactions energy: -371.976 where: short stacking energy: -141.184 Base-Backbone interact. energy: -0.168 local terms energy: -124.656113 where: bonds (distance) C4'-P energy: -18.997 bonds (distance) P-C4' energy: -28.669 flat angles C4'-P-C4' energy: -22.941 flat angles P-C4'-P energy: -19.536 tors. eta vs tors. theta energy: -34.514 Dist. restrs. and SS energy: 2.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -608.964522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.964522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.212270 (E_RNA) where: Base-Base interactions energy: -441.927 where: short stacking energy: -166.979 Base-Backbone interact. energy: -0.042 local terms energy: -167.243812 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -30.285 flat angles C4'-P-C4' energy: -33.795 flat angles P-C4'-P energy: -26.284 tors. eta vs tors. theta energy: -51.088 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: 3 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -597.093964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.093964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.250013 (E_RNA) where: Base-Base interactions energy: -434.260 where: short stacking energy: -165.969 Base-Backbone interact. energy: -0.001 local terms energy: -162.989250 where: bonds (distance) C4'-P energy: -29.060 bonds (distance) P-C4' energy: -23.641 flat angles C4'-P-C4' energy: -32.402 flat angles P-C4'-P energy: -27.298 tors. eta vs tors. theta energy: -50.588 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -593.187533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.187533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.264329 (E_RNA) where: Base-Base interactions energy: -439.597 where: short stacking energy: -166.757 Base-Backbone interact. energy: -0.280 local terms energy: -153.386759 where: bonds (distance) C4'-P energy: -23.505 bonds (distance) P-C4' energy: -26.947 flat angles C4'-P-C4' energy: -32.648 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -50.943 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: 2 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -569.947622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.947622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.126846 (E_RNA) where: Base-Base interactions energy: -422.967 where: short stacking energy: -155.101 Base-Backbone interact. energy: -0.402 local terms energy: -146.758349 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -26.087 flat angles C4'-P-C4' energy: -27.652 flat angles P-C4'-P energy: -24.922 tors. eta vs tors. theta energy: -44.117 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: 8 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -554.527587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.527587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.469182 (E_RNA) where: Base-Base interactions energy: -415.567 where: short stacking energy: -157.449 Base-Backbone interact. energy: -0.139 local terms energy: -139.763402 where: bonds (distance) C4'-P energy: -26.017 bonds (distance) P-C4' energy: -17.122 flat angles C4'-P-C4' energy: -29.627 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -46.362 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -528.229882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.229882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.434259 (E_RNA) where: Base-Base interactions energy: -389.384 where: short stacking energy: -138.055 Base-Backbone interact. energy: 1.657 local terms energy: -140.707454 where: bonds (distance) C4'-P energy: -23.541 bonds (distance) P-C4' energy: -26.327 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -21.138 tors. eta vs tors. theta energy: -39.001 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: 6 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -513.002791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.002791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.693432 (E_RNA) where: Base-Base interactions energy: -392.819 where: short stacking energy: -141.912 Base-Backbone interact. energy: -0.166 local terms energy: -122.984147 where: bonds (distance) C4'-P energy: -24.971 bonds (distance) P-C4' energy: -16.283 flat angles C4'-P-C4' energy: -19.976 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -41.071 Dist. restrs. and SS energy: 2.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -495.895128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.895128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.601650 (E_RNA) where: Base-Base interactions energy: -372.410 where: short stacking energy: -138.790 Base-Backbone interact. energy: -0.036 local terms energy: -127.155520 where: bonds (distance) C4'-P energy: -22.661 bonds (distance) P-C4' energy: -21.680 flat angles C4'-P-C4' energy: -29.835 flat angles P-C4'-P energy: -15.153 tors. eta vs tors. theta energy: -37.826 Dist. restrs. and SS energy: 3.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -480.932744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.932744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.852823 (E_RNA) where: Base-Base interactions energy: -347.662 where: short stacking energy: -122.714 Base-Backbone interact. energy: 1.398 local terms energy: -140.588411 where: bonds (distance) C4'-P energy: -29.525 bonds (distance) P-C4' energy: -27.032 flat angles C4'-P-C4' energy: -28.726 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -35.220 Dist. restrs. and SS energy: 5.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -477.694069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.694069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.258079 (E_RNA) where: Base-Base interactions energy: -360.670 where: short stacking energy: -134.652 Base-Backbone interact. energy: -1.169 local terms energy: -120.207648 where: bonds (distance) C4'-P energy: -21.822 bonds (distance) P-C4' energy: -15.447 flat angles C4'-P-C4' energy: -27.219 flat angles P-C4'-P energy: -20.286 tors. eta vs tors. theta energy: -35.434 Dist. restrs. and SS energy: 3.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.789 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -605.265335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.265335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.304760 (E_RNA) where: Base-Base interactions energy: -431.894 where: short stacking energy: -164.791 Base-Backbone interact. energy: 0.120 local terms energy: -173.530368 where: bonds (distance) C4'-P energy: -31.952 bonds (distance) P-C4' energy: -31.848 flat angles C4'-P-C4' energy: -34.339 flat angles P-C4'-P energy: -24.730 tors. eta vs tors. theta energy: -50.660 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -592.432665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.432665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.673058 (E_RNA) where: Base-Base interactions energy: -433.723 where: short stacking energy: -160.701 Base-Backbone interact. energy: -0.000 local terms energy: -158.949739 where: bonds (distance) C4'-P energy: -27.874 bonds (distance) P-C4' energy: -27.810 flat angles C4'-P-C4' energy: -28.384 flat angles P-C4'-P energy: -26.553 tors. eta vs tors. theta energy: -48.328 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -590.163599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.163599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.586869 (E_RNA) where: Base-Base interactions energy: -436.401 where: short stacking energy: -166.177 Base-Backbone interact. energy: 0.021 local terms energy: -154.206518 where: bonds (distance) C4'-P energy: -28.411 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -33.356 flat angles P-C4'-P energy: -19.617 tors. eta vs tors. theta energy: -50.069 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -553.693731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.693731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.366519 (E_RNA) where: Base-Base interactions energy: -406.924 where: short stacking energy: -150.175 Base-Backbone interact. energy: -0.317 local terms energy: -147.125180 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -25.740 flat angles C4'-P-C4' energy: -32.690 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -44.178 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: 5, replica: 8 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -563.673793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.673793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.185479 (E_RNA) where: Base-Base interactions energy: -415.597 where: short stacking energy: -155.821 Base-Backbone interact. energy: -0.261 local terms energy: -148.328204 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -29.433 flat angles C4'-P-C4' energy: -27.989 flat angles P-C4'-P energy: -19.072 tors. eta vs tors. theta energy: -44.713 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -522.192809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.192809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.333613 (E_RNA) where: Base-Base interactions energy: -382.656 where: short stacking energy: -142.994 Base-Backbone interact. energy: -0.347 local terms energy: -141.330384 where: bonds (distance) C4'-P energy: -26.987 bonds (distance) P-C4' energy: -24.691 flat angles C4'-P-C4' energy: -31.996 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -35.626 Dist. restrs. and SS energy: 2.141 (S_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: 58 Temperature: 1.200000 Total energy: -511.875105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.875105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.111759 (E_RNA) where: Base-Base interactions energy: -380.433 where: short stacking energy: -143.668 Base-Backbone interact. energy: -0.006 local terms energy: -133.671904 where: bonds (distance) C4'-P energy: -20.653 bonds (distance) P-C4' energy: -28.460 flat angles C4'-P-C4' energy: -26.581 flat angles P-C4'-P energy: -18.204 tors. eta vs tors. theta energy: -39.774 Dist. restrs. and SS energy: 2.237 (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: 58 Temperature: 1.250000 Total energy: -517.294714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.294714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.191723 (E_RNA) where: Base-Base interactions energy: -380.218 where: short stacking energy: -131.713 Base-Backbone interact. energy: 1.371 local terms energy: -142.344132 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -28.091 flat angles C4'-P-C4' energy: -31.485 flat angles P-C4'-P energy: -20.238 tors. eta vs tors. theta energy: -35.998 Dist. restrs. and SS energy: 3.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -478.642340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.642340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.642759 (E_RNA) where: Base-Base interactions energy: -366.317 where: short stacking energy: -143.242 Base-Backbone interact. energy: -0.559 local terms energy: -118.281322 where: bonds (distance) C4'-P energy: -16.900 bonds (distance) P-C4' energy: -29.158 flat angles C4'-P-C4' energy: -22.291 flat angles P-C4'-P energy: -15.372 tors. eta vs tors. theta energy: -34.561 Dist. restrs. and SS energy: 5.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.514 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -464.301194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.301194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.088502 (E_RNA) where: Base-Base interactions energy: -336.817 where: short stacking energy: -122.145 Base-Backbone interact. energy: 1.387 local terms energy: -133.658638 where: bonds (distance) C4'-P energy: -19.285 bonds (distance) P-C4' energy: -30.761 flat angles C4'-P-C4' energy: -25.872 flat angles P-C4'-P energy: -19.819 tors. eta vs tors. theta energy: -37.922 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: 1, replica: 5 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -603.445123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.445123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.537350 (E_RNA) where: Base-Base interactions energy: -434.384 where: short stacking energy: -168.157 Base-Backbone interact. energy: -0.125 local terms energy: -169.028248 where: bonds (distance) C4'-P energy: -27.653 bonds (distance) P-C4' energy: -31.275 flat angles C4'-P-C4' energy: -32.591 flat angles P-C4'-P energy: -27.809 tors. eta vs tors. theta energy: -49.699 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -589.827509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.827509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.110424 (E_RNA) where: Base-Base interactions energy: -429.643 where: short stacking energy: -161.674 Base-Backbone interact. energy: -0.001 local terms energy: -160.466409 where: bonds (distance) C4'-P energy: -29.689 bonds (distance) P-C4' energy: -29.378 flat angles C4'-P-C4' energy: -32.006 flat angles P-C4'-P energy: -22.697 tors. eta vs tors. theta energy: -46.697 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -596.246487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.246487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.488099 (E_RNA) where: Base-Base interactions energy: -432.128 where: short stacking energy: -165.277 Base-Backbone interact. energy: -0.001 local terms energy: -164.359471 where: bonds (distance) C4'-P energy: -32.694 bonds (distance) P-C4' energy: -25.883 flat angles C4'-P-C4' energy: -32.387 flat angles P-C4'-P energy: -21.953 tors. eta vs tors. theta energy: -51.442 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: 59 Temperature: 1.050000 Total energy: -570.054533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.054533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.356906 (E_RNA) where: Base-Base interactions energy: -415.092 where: short stacking energy: -155.450 Base-Backbone interact. energy: -0.950 local terms energy: -154.314914 where: bonds (distance) C4'-P energy: -28.237 bonds (distance) P-C4' energy: -31.488 flat angles C4'-P-C4' energy: -30.146 flat angles P-C4'-P energy: -20.659 tors. eta vs tors. theta energy: -43.785 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: 2 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -565.012365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.012365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.789963 (E_RNA) where: Base-Base interactions energy: -405.579 where: short stacking energy: -148.239 Base-Backbone interact. energy: -0.140 local terms energy: -160.070725 where: bonds (distance) C4'-P energy: -31.595 bonds (distance) P-C4' energy: -27.339 flat angles C4'-P-C4' energy: -30.450 flat angles P-C4'-P energy: -26.240 tors. eta vs tors. theta energy: -44.446 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -521.533141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.533141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.651802 (E_RNA) where: Base-Base interactions energy: -383.011 where: short stacking energy: -141.028 Base-Backbone interact. energy: 0.993 local terms energy: -143.633768 where: bonds (distance) C4'-P energy: -21.218 bonds (distance) P-C4' energy: -30.046 flat angles C4'-P-C4' energy: -30.659 flat angles P-C4'-P energy: -23.641 tors. eta vs tors. theta energy: -38.070 Dist. restrs. and SS energy: 4.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -496.231303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.231303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.349303 (E_RNA) where: Base-Base interactions energy: -367.385 where: short stacking energy: -135.922 Base-Backbone interact. energy: -0.059 local terms energy: -129.905868 where: bonds (distance) C4'-P energy: -17.690 bonds (distance) P-C4' energy: -25.690 flat angles C4'-P-C4' energy: -24.489 flat angles P-C4'-P energy: -21.780 tors. eta vs tors. theta energy: -40.258 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -505.355454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.355454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.897975 (E_RNA) where: Base-Base interactions energy: -367.979 where: short stacking energy: -130.541 Base-Backbone interact. energy: -0.322 local terms energy: -138.597145 where: bonds (distance) C4'-P energy: -17.084 bonds (distance) P-C4' energy: -29.477 flat angles C4'-P-C4' energy: -28.701 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: -39.431 Dist. restrs. and SS energy: 1.543 (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: 9 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -506.199924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.199924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.647123 (E_RNA) where: Base-Base interactions energy: -371.279 where: short stacking energy: -131.157 Base-Backbone interact. energy: -0.894 local terms energy: -136.473838 where: bonds (distance) C4'-P energy: -23.922 bonds (distance) P-C4' energy: -28.261 flat angles C4'-P-C4' energy: -29.066 flat angles P-C4'-P energy: -18.868 tors. eta vs tors. theta energy: -36.357 Dist. restrs. and SS energy: 2.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -471.318743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.318743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.580459 (E_RNA) where: Base-Base interactions energy: -354.527 where: short stacking energy: -133.023 Base-Backbone interact. energy: 0.966 local terms energy: -122.019229 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -18.735 flat angles C4'-P-C4' energy: -25.526 flat angles P-C4'-P energy: -16.926 tors. eta vs tors. theta energy: -39.168 Dist. restrs. and SS energy: 4.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -603.850804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.850804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.987389 (E_RNA) where: Base-Base interactions energy: -448.365 where: short stacking energy: -171.722 Base-Backbone interact. energy: -0.010 local terms energy: -155.612021 where: bonds (distance) C4'-P energy: -24.841 bonds (distance) P-C4' energy: -24.820 flat angles C4'-P-C4' energy: -34.951 flat angles P-C4'-P energy: -18.545 tors. eta vs tors. theta energy: -52.455 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -591.782719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.782719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.131469 (E_RNA) where: Base-Base interactions energy: -428.595 where: short stacking energy: -163.219 Base-Backbone interact. energy: -0.002 local terms energy: -163.534217 where: bonds (distance) C4'-P energy: -31.161 bonds (distance) P-C4' energy: -24.462 flat angles C4'-P-C4' energy: -32.276 flat angles P-C4'-P energy: -27.534 tors. eta vs tors. theta energy: -48.100 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -571.737936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.737936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.951952 (E_RNA) where: Base-Base interactions energy: -422.812 where: short stacking energy: -153.575 Base-Backbone interact. energy: -0.169 local terms energy: -148.971419 where: bonds (distance) C4'-P energy: -22.253 bonds (distance) P-C4' energy: -28.588 flat angles C4'-P-C4' energy: -29.060 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -45.857 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: -583.274432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.274432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.453083 (E_RNA) where: Base-Base interactions energy: -432.019 where: short stacking energy: -160.218 Base-Backbone interact. energy: -0.122 local terms energy: -151.311900 where: bonds (distance) C4'-P energy: -21.501 bonds (distance) P-C4' energy: -27.648 flat angles C4'-P-C4' energy: -29.122 flat angles P-C4'-P energy: -22.698 tors. eta vs tors. theta energy: -50.344 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: 2 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -557.713331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.713331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.129508 (E_RNA) where: Base-Base interactions energy: -413.221 where: short stacking energy: -151.795 Base-Backbone interact. energy: -0.736 local terms energy: -144.670513 where: bonds (distance) C4'-P energy: -25.919 bonds (distance) P-C4' energy: -24.039 flat angles C4'-P-C4' energy: -28.567 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -44.954 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -529.413272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.413272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.170209 (E_RNA) where: Base-Base interactions energy: -395.562 where: short stacking energy: -146.151 Base-Backbone interact. energy: 1.426 local terms energy: -137.034554 where: bonds (distance) C4'-P energy: -21.886 bonds (distance) P-C4' energy: -30.729 flat angles C4'-P-C4' energy: -27.738 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: -36.068 Dist. restrs. and SS energy: 1.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -511.465081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.465081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.512986 (E_RNA) where: Base-Base interactions energy: -385.831 where: short stacking energy: -137.012 Base-Backbone interact. energy: 0.523 local terms energy: -128.204888 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -25.161 flat angles C4'-P-C4' energy: -24.242 flat angles P-C4'-P energy: -20.052 tors. eta vs tors. theta energy: -33.877 Dist. restrs. and SS energy: 2.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -500.052799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.052799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.751317 (E_RNA) where: Base-Base interactions energy: -379.130 where: short stacking energy: -136.077 Base-Backbone interact. energy: 1.719 local terms energy: -126.743906 where: bonds (distance) C4'-P energy: -20.158 bonds (distance) P-C4' energy: -25.090 flat angles C4'-P-C4' energy: -33.195 flat angles P-C4'-P energy: -12.871 tors. eta vs tors. theta energy: -35.430 Dist. restrs. and SS energy: 3.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -503.821862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.821862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.256513 (E_RNA) where: Base-Base interactions energy: -368.650 where: short stacking energy: -136.298 Base-Backbone interact. energy: 0.071 local terms energy: -136.677557 where: bonds (distance) C4'-P energy: -28.648 bonds (distance) P-C4' energy: -19.061 flat angles C4'-P-C4' energy: -31.385 flat angles P-C4'-P energy: -18.803 tors. eta vs tors. theta energy: -38.780 Dist. restrs. and SS energy: 1.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -447.967033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.967033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.767002 (E_RNA) where: Base-Base interactions energy: -338.231 where: short stacking energy: -126.791 Base-Backbone interact. energy: -0.433 local terms energy: -115.102905 where: bonds (distance) C4'-P energy: -21.461 bonds (distance) P-C4' energy: -15.343 flat angles C4'-P-C4' energy: -34.231 flat angles P-C4'-P energy: -12.541 tors. eta vs tors. theta energy: -31.527 Dist. restrs. and SS energy: 5.800 (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: 5 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -604.708731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.708731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.877749 (E_RNA) where: Base-Base interactions energy: -445.939 where: short stacking energy: -170.726 Base-Backbone interact. energy: -0.001 local terms energy: -158.938455 where: bonds (distance) C4'-P energy: -22.898 bonds (distance) P-C4' energy: -28.218 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -25.960 tors. eta vs tors. theta energy: -50.212 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: 3 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -586.435057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.435057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.693927 (E_RNA) where: Base-Base interactions energy: -431.299 where: short stacking energy: -158.422 Base-Backbone interact. energy: -0.156 local terms energy: -155.238463 where: bonds (distance) C4'-P energy: -24.538 bonds (distance) P-C4' energy: -29.113 flat angles C4'-P-C4' energy: -30.065 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: -49.136 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: 8 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -571.447652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.447652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.548620 (E_RNA) where: Base-Base interactions energy: -419.297 where: short stacking energy: -156.255 Base-Backbone interact. energy: -0.425 local terms energy: -151.826384 where: bonds (distance) C4'-P energy: -28.577 bonds (distance) P-C4' energy: -26.398 flat angles C4'-P-C4' energy: -27.631 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: -46.154 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -556.820232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.820232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.091372 (E_RNA) where: Base-Base interactions energy: -406.833 where: short stacking energy: -149.525 Base-Backbone interact. energy: 1.164 local terms energy: -151.422948 where: bonds (distance) C4'-P energy: -29.104 bonds (distance) P-C4' energy: -27.492 flat angles C4'-P-C4' energy: -32.551 flat angles P-C4'-P energy: -20.257 tors. eta vs tors. theta energy: -42.020 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: 61 Temperature: 1.100000 Total energy: -575.618330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.618330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.760813 (E_RNA) where: Base-Base interactions energy: -422.642 where: short stacking energy: -156.472 Base-Backbone interact. energy: -0.001 local terms energy: -153.117616 where: bonds (distance) C4'-P energy: -24.019 bonds (distance) P-C4' energy: -26.523 flat angles C4'-P-C4' energy: -32.171 flat angles P-C4'-P energy: -21.387 tors. eta vs tors. theta energy: -49.018 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: 6 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -519.733482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.733482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.998856 (E_RNA) where: Base-Base interactions energy: -392.823 where: short stacking energy: -148.698 Base-Backbone interact. energy: 2.461 local terms energy: -131.636611 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -18.617 flat angles C4'-P-C4' energy: -30.199 flat angles P-C4'-P energy: -15.840 tors. eta vs tors. theta energy: -42.308 Dist. restrs. and SS energy: 2.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -526.336119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.336119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.997440 (E_RNA) where: Base-Base interactions energy: -387.452 where: short stacking energy: -135.011 Base-Backbone interact. energy: -0.531 local terms energy: -139.014554 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -27.175 flat angles C4'-P-C4' energy: -30.545 flat angles P-C4'-P energy: -20.814 tors. eta vs tors. theta energy: -36.280 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -493.765212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.765212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.101602 (E_RNA) where: Base-Base interactions energy: -367.134 where: short stacking energy: -129.802 Base-Backbone interact. energy: -1.223 local terms energy: -130.744091 where: bonds (distance) C4'-P energy: -27.742 bonds (distance) P-C4' energy: -22.476 flat angles C4'-P-C4' energy: -27.130 flat angles P-C4'-P energy: -18.485 tors. eta vs tors. theta energy: -34.912 Dist. restrs. and SS energy: 5.336 (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: 61 Temperature: 1.300000 Total energy: -495.511406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.511406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.675541 (E_RNA) where: Base-Base interactions energy: -372.071 where: short stacking energy: -142.135 Base-Backbone interact. energy: 0.848 local terms energy: -126.452831 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -19.759 flat angles C4'-P-C4' energy: -28.086 flat angles P-C4'-P energy: -11.906 tors. eta vs tors. theta energy: -41.362 Dist. restrs. and SS energy: 2.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -471.252941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.252941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.892078 (E_RNA) where: Base-Base interactions energy: -357.226 where: short stacking energy: -120.063 Base-Backbone interact. energy: 0.037 local terms energy: -118.703012 where: bonds (distance) C4'-P energy: -25.787 bonds (distance) P-C4' energy: -21.089 flat angles C4'-P-C4' energy: -22.241 flat angles P-C4'-P energy: -15.179 tors. eta vs tors. theta energy: -34.407 Dist. restrs. and SS energy: 4.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -611.337347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.337347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.748436 (E_RNA) where: Base-Base interactions energy: -441.827 where: short stacking energy: -170.693 Base-Backbone interact. energy: -0.001 local terms energy: -169.921300 where: bonds (distance) C4'-P energy: -32.619 bonds (distance) P-C4' energy: -28.264 flat angles C4'-P-C4' energy: -34.604 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -51.680 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -591.546114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.546114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.610841 (E_RNA) where: Base-Base interactions energy: -428.276 where: short stacking energy: -159.235 Base-Backbone interact. energy: -0.000 local terms energy: -163.334558 where: bonds (distance) C4'-P energy: -30.309 bonds (distance) P-C4' energy: -28.868 flat angles C4'-P-C4' energy: -30.553 flat angles P-C4'-P energy: -25.597 tors. eta vs tors. theta energy: -48.007 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -567.129682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.129682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.454333 (E_RNA) where: Base-Base interactions energy: -420.414 where: short stacking energy: -157.990 Base-Backbone interact. energy: -0.492 local terms energy: -146.548485 where: bonds (distance) C4'-P energy: -20.848 bonds (distance) P-C4' energy: -27.776 flat angles C4'-P-C4' energy: -31.740 flat angles P-C4'-P energy: -21.357 tors. eta vs tors. theta energy: -44.828 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -569.360275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.360275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.682930 (E_RNA) where: Base-Base interactions energy: -425.084 where: short stacking energy: -161.876 Base-Backbone interact. energy: -0.331 local terms energy: -144.268403 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -25.277 flat angles C4'-P-C4' energy: -31.447 flat angles P-C4'-P energy: -19.623 tors. eta vs tors. theta energy: -45.466 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: 62 Temperature: 1.100000 Total energy: -573.293144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.293144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.672702 (E_RNA) where: Base-Base interactions energy: -424.366 where: short stacking energy: -161.588 Base-Backbone interact. energy: -0.003 local terms energy: -150.004093 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -32.945 flat angles P-C4'-P energy: -18.289 tors. eta vs tors. theta energy: -48.103 Dist. restrs. and SS energy: 0.380 (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: 6 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -512.158751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.158751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.422928 (E_RNA) where: Base-Base interactions energy: -380.288 where: short stacking energy: -146.846 Base-Backbone interact. energy: -0.697 local terms energy: -134.438266 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -28.876 flat angles C4'-P-C4' energy: -22.738 flat angles P-C4'-P energy: -19.445 tors. eta vs tors. theta energy: -37.299 Dist. restrs. and SS energy: 3.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -530.737486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.737486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.486028 (E_RNA) where: Base-Base interactions energy: -398.877 where: short stacking energy: -144.717 Base-Backbone interact. energy: -0.201 local terms energy: -132.407509 where: bonds (distance) C4'-P energy: -22.390 bonds (distance) P-C4' energy: -20.250 flat angles C4'-P-C4' energy: -31.190 flat angles P-C4'-P energy: -21.007 tors. eta vs tors. theta energy: -37.571 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: 8, replica: 10 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -490.287249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.287249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.268118 (E_RNA) where: Base-Base interactions energy: -370.837 where: short stacking energy: -137.038 Base-Backbone interact. energy: 0.375 local terms energy: -124.727693 where: bonds (distance) C4'-P energy: -16.245 bonds (distance) P-C4' energy: -23.966 flat angles C4'-P-C4' energy: -26.478 flat angles P-C4'-P energy: -21.951 tors. eta vs tors. theta energy: -36.088 Dist. restrs. and SS energy: 2.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.922 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -496.254669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.254669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.886268 (E_RNA) where: Base-Base interactions energy: -373.965 where: short stacking energy: -135.973 Base-Backbone interact. energy: -0.021 local terms energy: -123.899746 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -21.328 flat angles C4'-P-C4' energy: -22.511 flat angles P-C4'-P energy: -22.169 tors. eta vs tors. theta energy: -36.306 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: 10, replica: 7 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -460.738502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.738502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.771940 (E_RNA) where: Base-Base interactions energy: -333.377 where: short stacking energy: -123.426 Base-Backbone interact. energy: -0.899 local terms energy: -131.496277 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -28.060 flat angles C4'-P-C4' energy: -25.957 flat angles P-C4'-P energy: -15.409 tors. eta vs tors. theta energy: -37.293 Dist. restrs. and SS energy: 5.033 (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: 63 Temperature: 0.900000 Total energy: -598.185864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.185864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.367048 (E_RNA) where: Base-Base interactions energy: -441.014 where: short stacking energy: -166.907 Base-Backbone interact. energy: -0.042 local terms energy: -158.844935 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -29.425 flat angles C4'-P-C4' energy: -30.751 flat angles P-C4'-P energy: -24.735 tors. eta vs tors. theta energy: -49.297 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.533 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -592.423944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.423944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.669213 (E_RNA) where: Base-Base interactions energy: -439.588 where: short stacking energy: -164.453 Base-Backbone interact. energy: -0.000 local terms energy: -153.080651 where: bonds (distance) C4'-P energy: -24.708 bonds (distance) P-C4' energy: -25.819 flat angles C4'-P-C4' energy: -30.032 flat angles P-C4'-P energy: -24.934 tors. eta vs tors. theta energy: -47.587 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: 2 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -568.756435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.756435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.868178 (E_RNA) where: Base-Base interactions energy: -413.905 where: short stacking energy: -154.058 Base-Backbone interact. energy: -0.011 local terms energy: -154.952640 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -26.839 flat angles C4'-P-C4' energy: -32.360 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -46.291 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: 4 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -585.880734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.880734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.098121 (E_RNA) where: Base-Base interactions energy: -427.371 where: short stacking energy: -158.943 Base-Backbone interact. energy: -0.001 local terms energy: -158.726189 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -27.739 flat angles C4'-P-C4' energy: -28.927 flat angles P-C4'-P energy: -26.495 tors. eta vs tors. theta energy: -48.801 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -560.618591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.618591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.119506 (E_RNA) where: Base-Base interactions energy: -419.414 where: short stacking energy: -155.604 Base-Backbone interact. energy: -0.130 local terms energy: -141.574605 where: bonds (distance) C4'-P energy: -19.801 bonds (distance) P-C4' energy: -29.671 flat angles C4'-P-C4' energy: -25.967 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -44.371 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -538.925524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.925524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.367409 (E_RNA) where: Base-Base interactions energy: -409.377 where: short stacking energy: -147.938 Base-Backbone interact. energy: 0.666 local terms energy: -130.656087 where: bonds (distance) C4'-P energy: -18.640 bonds (distance) P-C4' energy: -19.971 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -24.466 tors. eta vs tors. theta energy: -36.819 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -501.628459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.628459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.840979 (E_RNA) where: Base-Base interactions energy: -378.439 where: short stacking energy: -139.713 Base-Backbone interact. energy: -0.085 local terms energy: -124.316992 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -23.758 flat angles C4'-P-C4' energy: -28.151 flat angles P-C4'-P energy: -13.444 tors. eta vs tors. theta energy: -33.326 Dist. restrs. and SS energy: 1.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -515.886728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.886728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.226333 (E_RNA) where: Base-Base interactions energy: -376.242 where: short stacking energy: -141.274 Base-Backbone interact. energy: -0.326 local terms energy: -142.658696 where: bonds (distance) C4'-P energy: -21.411 bonds (distance) P-C4' energy: -30.375 flat angles C4'-P-C4' energy: -32.948 flat angles P-C4'-P energy: -20.411 tors. eta vs tors. theta energy: -37.514 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: 9, replica: 10 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -497.186374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.186374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.567029 (E_RNA) where: Base-Base interactions energy: -367.728 where: short stacking energy: -136.876 Base-Backbone interact. energy: 1.119 local terms energy: -132.958031 where: bonds (distance) C4'-P energy: -20.220 bonds (distance) P-C4' energy: -28.750 flat angles C4'-P-C4' energy: -26.169 flat angles P-C4'-P energy: -20.449 tors. eta vs tors. theta energy: -37.370 Dist. restrs. and SS energy: 2.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -462.644596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.644596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.741991 (E_RNA) where: Base-Base interactions energy: -344.724 where: short stacking energy: -135.440 Base-Backbone interact. energy: -1.153 local terms energy: -123.864690 where: bonds (distance) C4'-P energy: -20.733 bonds (distance) P-C4' energy: -25.385 flat angles C4'-P-C4' energy: -25.755 flat angles P-C4'-P energy: -13.992 tors. eta vs tors. theta energy: -38.000 Dist. restrs. and SS energy: 7.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -591.780768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.780768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.133701 (E_RNA) where: Base-Base interactions energy: -432.619 where: short stacking energy: -164.729 Base-Backbone interact. energy: -0.000 local terms energy: -159.514047 where: bonds (distance) C4'-P energy: -29.550 bonds (distance) P-C4' energy: -26.792 flat angles C4'-P-C4' energy: -33.419 flat angles P-C4'-P energy: -22.623 tors. eta vs tors. theta energy: -47.131 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -600.048424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.048424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.285904 (E_RNA) where: Base-Base interactions energy: -434.584 where: short stacking energy: -163.652 Base-Backbone interact. energy: -0.000 local terms energy: -165.702084 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -30.371 flat angles C4'-P-C4' energy: -34.695 flat angles P-C4'-P energy: -28.690 tors. eta vs tors. theta energy: -50.652 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: 4 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -591.303438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.303438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.442015 (E_RNA) where: Base-Base interactions energy: -432.779 where: short stacking energy: -168.250 Base-Backbone interact. energy: -0.004 local terms energy: -158.659739 where: bonds (distance) C4'-P energy: -20.062 bonds (distance) P-C4' energy: -28.181 flat angles C4'-P-C4' energy: -33.881 flat angles P-C4'-P energy: -24.741 tors. eta vs tors. theta energy: -51.794 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -564.408185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.408185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.155290 (E_RNA) where: Base-Base interactions energy: -409.283 where: short stacking energy: -154.148 Base-Backbone interact. energy: 0.196 local terms energy: -156.153162 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -27.604 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -25.739 tors. eta vs tors. theta energy: -47.105 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -555.439566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.439566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.853126 (E_RNA) where: Base-Base interactions energy: -423.571 where: short stacking energy: -162.996 Base-Backbone interact. energy: -0.063 local terms energy: -132.218796 where: bonds (distance) C4'-P energy: -15.465 bonds (distance) P-C4' energy: -19.790 flat angles C4'-P-C4' energy: -31.004 flat angles P-C4'-P energy: -21.287 tors. eta vs tors. theta energy: -44.673 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -524.577834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.577834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.205519 (E_RNA) where: Base-Base interactions energy: -396.616 where: short stacking energy: -142.810 Base-Backbone interact. energy: -0.069 local terms energy: -128.520380 where: bonds (distance) C4'-P energy: -15.628 bonds (distance) P-C4' energy: -26.107 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -19.673 tors. eta vs tors. theta energy: -36.412 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: 64 Temperature: 1.200000 Total energy: -530.505037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.505037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.828109 (E_RNA) where: Base-Base interactions energy: -396.838 where: short stacking energy: -138.918 Base-Backbone interact. energy: 3.728 local terms energy: -137.718363 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -21.104 flat angles C4'-P-C4' energy: -28.180 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -40.601 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -503.174406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.174406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.104579 (E_RNA) where: Base-Base interactions energy: -369.555 where: short stacking energy: -137.456 Base-Backbone interact. energy: 0.130 local terms energy: -136.679891 where: bonds (distance) C4'-P energy: -29.358 bonds (distance) P-C4' energy: -26.407 flat angles C4'-P-C4' energy: -28.788 flat angles P-C4'-P energy: -17.093 tors. eta vs tors. theta energy: -35.034 Dist. restrs. and SS energy: 2.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -490.424036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.424036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.094340 (E_RNA) where: Base-Base interactions energy: -375.976 where: short stacking energy: -138.538 Base-Backbone interact. energy: -1.054 local terms energy: -115.064747 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -13.245 flat angles C4'-P-C4' energy: -23.120 flat angles P-C4'-P energy: -18.059 tors. eta vs tors. theta energy: -38.625 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: 10, replica: 10 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -479.749344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.749344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.183483 (E_RNA) where: Base-Base interactions energy: -357.052 where: short stacking energy: -134.870 Base-Backbone interact. energy: 2.557 local terms energy: -127.793226 where: bonds (distance) C4'-P energy: -26.084 bonds (distance) P-C4' energy: -25.934 flat angles C4'-P-C4' energy: -29.096 flat angles P-C4'-P energy: -11.995 tors. eta vs tors. theta energy: -34.684 Dist. restrs. and SS energy: 2.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -593.989272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.989272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.321470 (E_RNA) where: Base-Base interactions energy: -432.038 where: short stacking energy: -167.867 Base-Backbone interact. energy: -0.000 local terms energy: -162.283253 where: bonds (distance) C4'-P energy: -30.785 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -34.751 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -47.921 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -603.421680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.421680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.832255 (E_RNA) where: Base-Base interactions energy: -434.941 where: short stacking energy: -168.317 Base-Backbone interact. energy: -0.001 local terms energy: -168.890378 where: bonds (distance) C4'-P energy: -30.224 bonds (distance) P-C4' energy: -29.625 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -26.865 tors. eta vs tors. theta energy: -51.004 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: 4 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -602.394419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.394419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.702917 (E_RNA) where: Base-Base interactions energy: -438.569 where: short stacking energy: -167.533 Base-Backbone interact. energy: -0.003 local terms energy: -164.130888 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -30.382 flat angles C4'-P-C4' energy: -32.556 flat angles P-C4'-P energy: -24.751 tors. eta vs tors. theta energy: -51.006 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -563.638871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.638871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.002028 (E_RNA) where: Base-Base interactions energy: -414.870 where: short stacking energy: -152.315 Base-Backbone interact. energy: -0.456 local terms energy: -148.675502 where: bonds (distance) C4'-P energy: -28.839 bonds (distance) P-C4' energy: -34.582 flat angles C4'-P-C4' energy: -27.969 flat angles P-C4'-P energy: -11.796 tors. eta vs tors. theta energy: -45.489 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: 2 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -556.824925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.824925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.041502 (E_RNA) where: Base-Base interactions energy: -408.001 where: short stacking energy: -147.857 Base-Backbone interact. energy: 0.768 local terms energy: -149.922584 where: bonds (distance) C4'-P energy: -24.812 bonds (distance) P-C4' energy: -30.069 flat angles C4'-P-C4' energy: -29.842 flat angles P-C4'-P energy: -20.364 tors. eta vs tors. theta energy: -44.836 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -534.563609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.563609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.103974 (E_RNA) where: Base-Base interactions energy: -400.639 where: short stacking energy: -150.992 Base-Backbone interact. energy: 8.533 local terms energy: -143.997978 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -27.758 flat angles C4'-P-C4' energy: -32.065 flat angles P-C4'-P energy: -16.701 tors. eta vs tors. theta energy: -39.753 Dist. restrs. and SS energy: 1.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -520.104289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.104289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.982492 (E_RNA) where: Base-Base interactions energy: -380.805 where: short stacking energy: -140.564 Base-Backbone interact. energy: -0.012 local terms energy: -140.166336 where: bonds (distance) C4'-P energy: -21.627 bonds (distance) P-C4' energy: -26.322 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -24.245 tors. eta vs tors. theta energy: -36.837 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -482.867365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.867365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.701693 (E_RNA) where: Base-Base interactions energy: -359.307 where: short stacking energy: -131.485 Base-Backbone interact. energy: -0.888 local terms energy: -126.506298 where: bonds (distance) C4'-P energy: -20.812 bonds (distance) P-C4' energy: -28.370 flat angles C4'-P-C4' energy: -19.703 flat angles P-C4'-P energy: -18.995 tors. eta vs tors. theta energy: -38.626 Dist. restrs. and SS energy: 3.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -464.709537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.709537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.377649 (E_RNA) where: Base-Base interactions energy: -350.930 where: short stacking energy: -125.540 Base-Backbone interact. energy: 0.654 local terms energy: -119.101422 where: bonds (distance) C4'-P energy: -22.158 bonds (distance) P-C4' energy: -21.325 flat angles C4'-P-C4' energy: -26.440 flat angles P-C4'-P energy: -14.670 tors. eta vs tors. theta energy: -34.508 Dist. restrs. and SS energy: 4.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -487.139400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.139400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.833064 (E_RNA) where: Base-Base interactions energy: -369.087 where: short stacking energy: -138.507 Base-Backbone interact. energy: -0.202 local terms energy: -119.674583 where: bonds (distance) C4'-P energy: -17.237 bonds (distance) P-C4' energy: -21.957 flat angles C4'-P-C4' energy: -27.689 flat angles P-C4'-P energy: -14.220 tors. eta vs tors. theta energy: -38.572 Dist. restrs. and SS energy: 1.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -601.303597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.303597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.685514 (E_RNA) where: Base-Base interactions energy: -439.455 where: short stacking energy: -167.862 Base-Backbone interact. energy: -0.003 local terms energy: -162.227435 where: bonds (distance) C4'-P energy: -29.629 bonds (distance) P-C4' energy: -27.438 flat angles C4'-P-C4' energy: -30.637 flat angles P-C4'-P energy: -24.326 tors. eta vs tors. theta energy: -50.198 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -584.911821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.911821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.037127 (E_RNA) where: Base-Base interactions energy: -437.404 where: short stacking energy: -164.933 Base-Backbone interact. energy: -0.001 local terms energy: -147.632488 where: bonds (distance) C4'-P energy: -26.136 bonds (distance) P-C4' energy: -28.372 flat angles C4'-P-C4' energy: -30.783 flat angles P-C4'-P energy: -15.180 tors. eta vs tors. theta energy: -47.161 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -592.847310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.847310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.023157 (E_RNA) where: Base-Base interactions energy: -427.752 where: short stacking energy: -157.182 Base-Backbone interact. energy: -0.000 local terms energy: -165.270933 where: bonds (distance) C4'-P energy: -27.845 bonds (distance) P-C4' energy: -27.245 flat angles C4'-P-C4' energy: -33.544 flat angles P-C4'-P energy: -26.889 tors. eta vs tors. theta energy: -49.748 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: 8 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -570.432677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.432677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.604087 (E_RNA) where: Base-Base interactions energy: -420.316 where: short stacking energy: -157.866 Base-Backbone interact. energy: -0.120 local terms energy: -150.167970 where: bonds (distance) C4'-P energy: -24.141 bonds (distance) P-C4' energy: -28.202 flat angles C4'-P-C4' energy: -31.283 flat angles P-C4'-P energy: -20.771 tors. eta vs tors. theta energy: -45.771 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: 66 Temperature: 1.100000 Total energy: -550.661333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.661333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.046725 (E_RNA) where: Base-Base interactions energy: -403.967 where: short stacking energy: -145.528 Base-Backbone interact. energy: -0.325 local terms energy: -146.773750 where: bonds (distance) C4'-P energy: -21.172 bonds (distance) P-C4' energy: -27.246 flat angles C4'-P-C4' energy: -30.967 flat angles P-C4'-P energy: -22.373 tors. eta vs tors. theta energy: -45.016 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -532.552587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.552587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.764968 (E_RNA) where: Base-Base interactions energy: -395.399 where: short stacking energy: -146.802 Base-Backbone interact. energy: 3.838 local terms energy: -142.203848 where: bonds (distance) C4'-P energy: -25.595 bonds (distance) P-C4' energy: -22.865 flat angles C4'-P-C4' energy: -30.089 flat angles P-C4'-P energy: -20.091 tors. eta vs tors. theta energy: -43.563 Dist. restrs. and SS energy: 1.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -508.378827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.378827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.640797 (E_RNA) where: Base-Base interactions energy: -373.264 where: short stacking energy: -142.387 Base-Backbone interact. energy: 0.430 local terms energy: -138.806853 where: bonds (distance) C4'-P energy: -24.457 bonds (distance) P-C4' energy: -31.177 flat angles C4'-P-C4' energy: -25.878 flat angles P-C4'-P energy: -17.184 tors. eta vs tors. theta energy: -40.111 Dist. restrs. and SS energy: 3.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -507.452689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.452689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.177365 (E_RNA) where: Base-Base interactions energy: -378.830 where: short stacking energy: -143.060 Base-Backbone interact. energy: 0.237 local terms energy: -130.584766 where: bonds (distance) C4'-P energy: -21.720 bonds (distance) P-C4' energy: -16.439 flat angles C4'-P-C4' energy: -28.028 flat angles P-C4'-P energy: -23.728 tors. eta vs tors. theta energy: -40.669 Dist. restrs. and SS energy: 1.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -488.677239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.677239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.437434 (E_RNA) where: Base-Base interactions energy: -365.523 where: short stacking energy: -136.824 Base-Backbone interact. energy: -0.809 local terms energy: -125.106047 where: bonds (distance) C4'-P energy: -27.595 bonds (distance) P-C4' energy: -22.510 flat angles C4'-P-C4' energy: -25.584 flat angles P-C4'-P energy: -13.776 tors. eta vs tors. theta energy: -35.641 Dist. restrs. and SS energy: 2.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -451.874739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.874739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.132616 (E_RNA) where: Base-Base interactions energy: -342.748 where: short stacking energy: -132.478 Base-Backbone interact. energy: -0.380 local terms energy: -113.005398 where: bonds (distance) C4'-P energy: -21.275 bonds (distance) P-C4' energy: -21.305 flat angles C4'-P-C4' energy: -19.109 flat angles P-C4'-P energy: -15.631 tors. eta vs tors. theta energy: -35.685 Dist. restrs. and SS energy: 4.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -600.391492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.391492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.759182 (E_RNA) where: Base-Base interactions energy: -434.993 where: short stacking energy: -163.930 Base-Backbone interact. energy: -0.000 local terms energy: -166.928154 where: bonds (distance) C4'-P energy: -33.086 bonds (distance) P-C4' energy: -31.070 flat angles C4'-P-C4' energy: -28.961 flat angles P-C4'-P energy: -26.284 tors. eta vs tors. theta energy: -47.526 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.162 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -600.758456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.758456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.932627 (E_RNA) where: Base-Base interactions energy: -441.625 where: short stacking energy: -165.750 Base-Backbone interact. energy: -0.001 local terms energy: -159.307386 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -26.654 flat angles C4'-P-C4' energy: -33.865 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -51.576 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: 3 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -581.254989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.254989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.654964 (E_RNA) where: Base-Base interactions energy: -415.700 where: short stacking energy: -155.911 Base-Backbone interact. energy: -0.017 local terms energy: -165.937769 where: bonds (distance) C4'-P energy: -28.329 bonds (distance) P-C4' energy: -32.939 flat angles C4'-P-C4' energy: -34.106 flat angles P-C4'-P energy: -21.693 tors. eta vs tors. theta energy: -48.871 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: 2 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -565.736615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.736615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.005376 (E_RNA) where: Base-Base interactions energy: -410.251 where: short stacking energy: -150.678 Base-Backbone interact. energy: -0.216 local terms energy: -155.539278 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -32.717 flat angles C4'-P-C4' energy: -29.526 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -45.106 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -560.285375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.285375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.535342 (E_RNA) where: Base-Base interactions energy: -411.694 where: short stacking energy: -151.363 Base-Backbone interact. energy: -0.083 local terms energy: -148.758594 where: bonds (distance) C4'-P energy: -22.111 bonds (distance) P-C4' energy: -32.313 flat angles C4'-P-C4' energy: -28.703 flat angles P-C4'-P energy: -21.007 tors. eta vs tors. theta energy: -44.624 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -512.502788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.502788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.738789 (E_RNA) where: Base-Base interactions energy: -383.930 where: short stacking energy: -144.333 Base-Backbone interact. energy: -0.176 local terms energy: -131.633047 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -24.074 flat angles C4'-P-C4' energy: -29.537 flat angles P-C4'-P energy: -15.698 tors. eta vs tors. theta energy: -39.472 Dist. restrs. and SS energy: 3.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -527.299570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.299570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.556169 (E_RNA) where: Base-Base interactions energy: -384.768 where: short stacking energy: -141.702 Base-Backbone interact. energy: -0.326 local terms energy: -144.461719 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -28.563 flat angles C4'-P-C4' energy: -31.686 flat angles P-C4'-P energy: -23.394 tors. eta vs tors. theta energy: -38.083 Dist. restrs. and SS energy: 2.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -480.696640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.696640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.844678 (E_RNA) where: Base-Base interactions energy: -366.640 where: short stacking energy: -139.114 Base-Backbone interact. energy: 0.327 local terms energy: -122.356437 where: bonds (distance) C4'-P energy: -21.074 bonds (distance) P-C4' energy: -21.800 flat angles C4'-P-C4' energy: -29.155 flat angles P-C4'-P energy: -15.478 tors. eta vs tors. theta energy: -34.849 Dist. restrs. and SS energy: 3.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.825 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -497.378746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.378746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.341709 (E_RNA) where: Base-Base interactions energy: -369.965 where: short stacking energy: -136.977 Base-Backbone interact. energy: -0.638 local terms energy: -128.738966 where: bonds (distance) C4'-P energy: -17.387 bonds (distance) P-C4' energy: -26.488 flat angles C4'-P-C4' energy: -24.452 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -38.687 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: 6 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -472.668051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.668051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.868433 (E_RNA) where: Base-Base interactions energy: -360.983 where: short stacking energy: -132.420 Base-Backbone interact. energy: -0.569 local terms energy: -117.316336 where: bonds (distance) C4'-P energy: -18.688 bonds (distance) P-C4' energy: -24.521 flat angles C4'-P-C4' energy: -28.415 flat angles P-C4'-P energy: -13.738 tors. eta vs tors. theta energy: -31.954 Dist. restrs. and SS energy: 6.200 (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: 4 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -609.525108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.525108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.724428 (E_RNA) where: Base-Base interactions energy: -444.431 where: short stacking energy: -171.357 Base-Backbone interact. energy: -0.001 local terms energy: -165.292587 where: bonds (distance) C4'-P energy: -25.160 bonds (distance) P-C4' energy: -30.227 flat angles C4'-P-C4' energy: -32.707 flat angles P-C4'-P energy: -25.344 tors. eta vs tors. theta energy: -51.856 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: 5 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -595.625411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.625411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.816589 (E_RNA) where: Base-Base interactions energy: -433.772 where: short stacking energy: -164.987 Base-Backbone interact. energy: -0.001 local terms energy: -162.399310 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -28.463 flat angles C4'-P-C4' energy: -33.015 flat angles P-C4'-P energy: -28.201 tors. eta vs tors. theta energy: -49.247 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -578.874953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.874953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.016872 (E_RNA) where: Base-Base interactions energy: -422.295 where: short stacking energy: -159.520 Base-Backbone interact. energy: -0.165 local terms energy: -156.556847 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -28.574 flat angles C4'-P-C4' energy: -33.973 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -46.338 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: 3 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -572.707540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.707540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.887115 (E_RNA) where: Base-Base interactions energy: -423.913 where: short stacking energy: -160.077 Base-Backbone interact. energy: -0.002 local terms energy: -148.972827 where: bonds (distance) C4'-P energy: -29.868 bonds (distance) P-C4' energy: -22.015 flat angles C4'-P-C4' energy: -26.863 flat angles P-C4'-P energy: -21.148 tors. eta vs tors. theta energy: -49.079 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: 8 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -558.531583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.531583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.626180 (E_RNA) where: Base-Base interactions energy: -411.523 where: short stacking energy: -150.012 Base-Backbone interact. energy: -0.024 local terms energy: -147.078894 where: bonds (distance) C4'-P energy: -17.043 bonds (distance) P-C4' energy: -29.611 flat angles C4'-P-C4' energy: -29.849 flat angles P-C4'-P energy: -25.187 tors. eta vs tors. theta energy: -45.389 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -508.295666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.295666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.441812 (E_RNA) where: Base-Base interactions energy: -382.258 where: short stacking energy: -141.744 Base-Backbone interact. energy: -0.271 local terms energy: -128.912389 where: bonds (distance) C4'-P energy: -21.081 bonds (distance) P-C4' energy: -29.487 flat angles C4'-P-C4' energy: -27.133 flat angles P-C4'-P energy: -14.020 tors. eta vs tors. theta energy: -37.191 Dist. restrs. and SS energy: 3.146 (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: 68 Temperature: 1.200000 Total energy: -487.020285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.020285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.143095 (E_RNA) where: Base-Base interactions energy: -366.036 where: short stacking energy: -132.027 Base-Backbone interact. energy: -0.600 local terms energy: -124.285676 where: bonds (distance) C4'-P energy: -20.476 bonds (distance) P-C4' energy: -25.277 flat angles C4'-P-C4' energy: -23.954 flat angles P-C4'-P energy: -18.945 tors. eta vs tors. theta energy: -35.633 Dist. restrs. and SS energy: 3.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.779 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -520.581966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.581966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.465872 (E_RNA) where: Base-Base interactions energy: -380.595 where: short stacking energy: -137.313 Base-Backbone interact. energy: 1.426 local terms energy: -142.297171 where: bonds (distance) C4'-P energy: -27.186 bonds (distance) P-C4' energy: -26.341 flat angles C4'-P-C4' energy: -29.005 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: -37.301 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -514.434701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.434701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.873445 (E_RNA) where: Base-Base interactions energy: -381.739 where: short stacking energy: -139.609 Base-Backbone interact. energy: -1.711 local terms energy: -132.423308 where: bonds (distance) C4'-P energy: -21.130 bonds (distance) P-C4' energy: -22.449 flat angles C4'-P-C4' energy: -30.226 flat angles P-C4'-P energy: -18.786 tors. eta vs tors. theta energy: -39.832 Dist. restrs. and SS energy: 1.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -470.765845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.765845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.484224 (E_RNA) where: Base-Base interactions energy: -351.803 where: short stacking energy: -118.939 Base-Backbone interact. energy: -0.146 local terms energy: -119.535349 where: bonds (distance) C4'-P energy: -20.571 bonds (distance) P-C4' energy: -23.003 flat angles C4'-P-C4' energy: -21.066 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -31.472 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -608.003536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.003536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.406785 (E_RNA) where: Base-Base interactions energy: -436.564 where: short stacking energy: -166.977 Base-Backbone interact. energy: -0.001 local terms energy: -171.842122 where: bonds (distance) C4'-P energy: -31.630 bonds (distance) P-C4' energy: -31.175 flat angles C4'-P-C4' energy: -33.242 flat angles P-C4'-P energy: -24.431 tors. eta vs tors. theta energy: -51.364 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -602.125768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.125768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.382049 (E_RNA) where: Base-Base interactions energy: -427.159 where: short stacking energy: -168.061 Base-Backbone interact. energy: -0.001 local terms energy: -175.221860 where: bonds (distance) C4'-P energy: -28.081 bonds (distance) P-C4' energy: -33.285 flat angles C4'-P-C4' energy: -35.430 flat angles P-C4'-P energy: -26.163 tors. eta vs tors. theta energy: -52.263 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: 2 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -570.057172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.057172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.569121 (E_RNA) where: Base-Base interactions energy: -417.320 where: short stacking energy: -155.660 Base-Backbone interact. energy: -0.327 local terms energy: -152.922736 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -28.857 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -44.134 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: 4, replica: 3 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -587.313128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.313128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.929337 (E_RNA) where: Base-Base interactions energy: -429.294 where: short stacking energy: -161.465 Base-Backbone interact. energy: -0.005 local terms energy: -158.629826 where: bonds (distance) C4'-P energy: -29.699 bonds (distance) P-C4' energy: -29.378 flat angles C4'-P-C4' energy: -32.091 flat angles P-C4'-P energy: -18.300 tors. eta vs tors. theta energy: -49.162 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: 5, replica: 8 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -555.336419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.336419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.731041 (E_RNA) where: Base-Base interactions energy: -411.461 where: short stacking energy: -149.361 Base-Backbone interact. energy: -0.228 local terms energy: -144.041913 where: bonds (distance) C4'-P energy: -23.905 bonds (distance) P-C4' energy: -27.616 flat angles C4'-P-C4' energy: -28.917 flat angles P-C4'-P energy: -20.955 tors. eta vs tors. theta energy: -42.649 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -505.938047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.938047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.641956 (E_RNA) where: Base-Base interactions energy: -376.072 where: short stacking energy: -137.904 Base-Backbone interact. energy: 6.233 local terms energy: -136.802633 where: bonds (distance) C4'-P energy: -27.238 bonds (distance) P-C4' energy: -21.337 flat angles C4'-P-C4' energy: -31.621 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -33.548 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -519.200665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.200665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.981391 (E_RNA) where: Base-Base interactions energy: -390.438 where: short stacking energy: -139.947 Base-Backbone interact. energy: 1.171 local terms energy: -131.714288 where: bonds (distance) C4'-P energy: -19.894 bonds (distance) P-C4' energy: -24.591 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -16.350 tors. eta vs tors. theta energy: -40.141 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: 8, replica: 1 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -510.412412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.412412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.031419 (E_RNA) where: Base-Base interactions energy: -379.265 where: short stacking energy: -139.976 Base-Backbone interact. energy: -1.165 local terms energy: -133.600630 where: bonds (distance) C4'-P energy: -20.770 bonds (distance) P-C4' energy: -29.365 flat angles C4'-P-C4' energy: -29.893 flat angles P-C4'-P energy: -14.702 tors. eta vs tors. theta energy: -38.871 Dist. restrs. and SS energy: 3.619 (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: 69 Temperature: 1.300000 Total energy: -508.687404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.687404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.442646 (E_RNA) where: Base-Base interactions energy: -380.329 where: short stacking energy: -141.940 Base-Backbone interact. energy: 1.627 local terms energy: -132.741272 where: bonds (distance) C4'-P energy: -23.532 bonds (distance) P-C4' energy: -23.127 flat angles C4'-P-C4' energy: -24.906 flat angles P-C4'-P energy: -22.546 tors. eta vs tors. theta energy: -38.629 Dist. restrs. and SS energy: 2.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -437.270269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.270269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.215519 (E_RNA) where: Base-Base interactions energy: -319.054 where: short stacking energy: -122.701 Base-Backbone interact. energy: -0.193 local terms energy: -123.968671 where: bonds (distance) C4'-P energy: -21.274 bonds (distance) P-C4' energy: -22.919 flat angles C4'-P-C4' energy: -31.971 flat angles P-C4'-P energy: -14.766 tors. eta vs tors. theta energy: -33.038 Dist. restrs. and SS energy: 5.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -614.062334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.062334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.123544 (E_RNA) where: Base-Base interactions energy: -442.868 where: short stacking energy: -165.820 Base-Backbone interact. energy: -0.001 local terms energy: -171.254422 where: bonds (distance) C4'-P energy: -28.819 bonds (distance) P-C4' energy: -30.605 flat angles C4'-P-C4' energy: -33.398 flat angles P-C4'-P energy: -27.183 tors. eta vs tors. theta energy: -51.249 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: 4 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -603.172659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.172659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.231475 (E_RNA) where: Base-Base interactions energy: -439.401 where: short stacking energy: -165.077 Base-Backbone interact. energy: -0.122 local terms energy: -163.708413 where: bonds (distance) C4'-P energy: -29.244 bonds (distance) P-C4' energy: -29.738 flat angles C4'-P-C4' energy: -33.887 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -47.714 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -581.943471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.943471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.121306 (E_RNA) where: Base-Base interactions energy: -433.358 where: short stacking energy: -160.189 Base-Backbone interact. energy: -0.002 local terms energy: -148.760858 where: bonds (distance) C4'-P energy: -28.240 bonds (distance) P-C4' energy: -30.297 flat angles C4'-P-C4' energy: -26.789 flat angles P-C4'-P energy: -18.466 tors. eta vs tors. theta energy: -44.968 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -575.596343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.596343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.692862 (E_RNA) where: Base-Base interactions energy: -417.797 where: short stacking energy: -152.715 Base-Backbone interact. energy: -0.184 local terms energy: -157.711933 where: bonds (distance) C4'-P energy: -30.678 bonds (distance) P-C4' energy: -26.205 flat angles C4'-P-C4' energy: -31.680 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -45.920 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: 8 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -565.077122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.077122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.266010 (E_RNA) where: Base-Base interactions energy: -422.169 where: short stacking energy: -157.723 Base-Backbone interact. energy: -0.320 local terms energy: -142.776624 where: bonds (distance) C4'-P energy: -27.314 bonds (distance) P-C4' energy: -31.300 flat angles C4'-P-C4' energy: -19.919 flat angles P-C4'-P energy: -20.121 tors. eta vs tors. theta energy: -44.122 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: 10 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -504.973560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.973560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.702214 (E_RNA) where: Base-Base interactions energy: -382.207 where: short stacking energy: -140.945 Base-Backbone interact. energy: 4.954 local terms energy: -129.449121 where: bonds (distance) C4'-P energy: -23.063 bonds (distance) P-C4' energy: -29.635 flat angles C4'-P-C4' energy: -22.263 flat angles P-C4'-P energy: -20.695 tors. eta vs tors. theta energy: -33.793 Dist. restrs. and SS energy: 1.729 (S_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: 70 Temperature: 1.200000 Total energy: -536.919954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.919954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.424508 (E_RNA) where: Base-Base interactions energy: -400.899 where: short stacking energy: -147.175 Base-Backbone interact. energy: -0.990 local terms energy: -135.535515 where: bonds (distance) C4'-P energy: -17.916 bonds (distance) P-C4' energy: -24.140 flat angles C4'-P-C4' energy: -32.415 flat angles P-C4'-P energy: -21.644 tors. eta vs tors. theta energy: -39.420 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -491.620623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.620623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.285264 (E_RNA) where: Base-Base interactions energy: -378.157 where: short stacking energy: -136.610 Base-Backbone interact. energy: -0.588 local terms energy: -115.540038 where: bonds (distance) C4'-P energy: -22.400 bonds (distance) P-C4' energy: -22.557 flat angles C4'-P-C4' energy: -22.714 flat angles P-C4'-P energy: -12.838 tors. eta vs tors. theta energy: -35.031 Dist. restrs. and SS energy: 2.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -518.733831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.733831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.372753 (E_RNA) where: Base-Base interactions energy: -385.639 where: short stacking energy: -139.768 Base-Backbone interact. energy: -0.503 local terms energy: -138.230368 where: bonds (distance) C4'-P energy: -23.227 bonds (distance) P-C4' energy: -22.987 flat angles C4'-P-C4' energy: -31.811 flat angles P-C4'-P energy: -19.471 tors. eta vs tors. theta energy: -40.734 Dist. restrs. and SS energy: 5.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -426.394549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.394549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.639105 (E_RNA) where: Base-Base interactions energy: -321.074 where: short stacking energy: -119.205 Base-Backbone interact. energy: 0.175 local terms energy: -116.903538 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -25.655 flat angles C4'-P-C4' energy: -25.470 flat angles P-C4'-P energy: -12.738 tors. eta vs tors. theta energy: -30.428 Dist. restrs. and SS energy: 11.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -600.468576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.468576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.704128 (E_RNA) where: Base-Base interactions energy: -430.078 where: short stacking energy: -163.220 Base-Backbone interact. energy: -0.280 local terms energy: -170.346214 where: bonds (distance) C4'-P energy: -32.365 bonds (distance) P-C4' energy: -26.669 flat angles C4'-P-C4' energy: -30.722 flat angles P-C4'-P energy: -29.820 tors. eta vs tors. theta energy: -50.770 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: 4 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -605.545207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.545207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.651514 (E_RNA) where: Base-Base interactions energy: -439.877 where: short stacking energy: -167.105 Base-Backbone interact. energy: -0.002 local terms energy: -165.772522 where: bonds (distance) C4'-P energy: -29.416 bonds (distance) P-C4' energy: -30.706 flat angles C4'-P-C4' energy: -34.345 flat angles P-C4'-P energy: -21.982 tors. eta vs tors. theta energy: -49.324 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: 3 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -583.380277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.380277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.728868 (E_RNA) where: Base-Base interactions energy: -428.003 where: short stacking energy: -164.907 Base-Backbone interact. energy: -0.013 local terms energy: -155.713364 where: bonds (distance) C4'-P energy: -27.964 bonds (distance) P-C4' energy: -24.249 flat angles C4'-P-C4' energy: -31.612 flat angles P-C4'-P energy: -23.293 tors. eta vs tors. theta energy: -48.595 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -568.346220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.346220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.047190 (E_RNA) where: Base-Base interactions energy: -409.787 where: short stacking energy: -154.928 Base-Backbone interact. energy: -0.300 local terms energy: -158.959664 where: bonds (distance) C4'-P energy: -28.377 bonds (distance) P-C4' energy: -31.086 flat angles C4'-P-C4' energy: -31.472 flat angles P-C4'-P energy: -22.371 tors. eta vs tors. theta energy: -45.653 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: 5, replica: 2 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -551.169833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.169833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.518764 (E_RNA) where: Base-Base interactions energy: -408.778 where: short stacking energy: -152.126 Base-Backbone interact. energy: -0.434 local terms energy: -142.306561 where: bonds (distance) C4'-P energy: -24.800 bonds (distance) P-C4' energy: -27.874 flat angles C4'-P-C4' energy: -30.055 flat angles P-C4'-P energy: -15.489 tors. eta vs tors. theta energy: -44.088 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: 1 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -530.993280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.993280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.859287 (E_RNA) where: Base-Base interactions energy: -396.072 where: short stacking energy: -146.420 Base-Backbone interact. energy: 0.536 local terms energy: -138.323200 where: bonds (distance) C4'-P energy: -18.013 bonds (distance) P-C4' energy: -34.174 flat angles C4'-P-C4' energy: -31.909 flat angles P-C4'-P energy: -15.627 tors. eta vs tors. theta energy: -38.600 Dist. restrs. and SS energy: 2.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -496.587142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.587142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.231298 (E_RNA) where: Base-Base interactions energy: -367.337 where: short stacking energy: -140.715 Base-Backbone interact. energy: -0.247 local terms energy: -129.701666 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -18.985 flat angles C4'-P-C4' energy: -29.147 flat angles P-C4'-P energy: -22.054 tors. eta vs tors. theta energy: -35.459 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -525.212597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.212597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.890515 (E_RNA) where: Base-Base interactions energy: -390.759 where: short stacking energy: -144.263 Base-Backbone interact. energy: -0.693 local terms energy: -134.440229 where: bonds (distance) C4'-P energy: -20.320 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -30.208 flat angles P-C4'-P energy: -20.214 tors. eta vs tors. theta energy: -36.427 Dist. restrs. and SS energy: 0.678 (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: 7 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -484.736378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.736378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.658970 (E_RNA) where: Base-Base interactions energy: -361.202 where: short stacking energy: -133.772 Base-Backbone interact. energy: -0.244 local terms energy: -126.213054 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -21.412 flat angles P-C4'-P energy: -21.871 tors. eta vs tors. theta energy: -37.439 Dist. restrs. and SS energy: 2.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -442.073077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.073077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.215121 (E_RNA) where: Base-Base interactions energy: -318.610 where: short stacking energy: -120.993 Base-Backbone interact. energy: -0.457 local terms energy: -133.148554 where: bonds (distance) C4'-P energy: -24.986 bonds (distance) P-C4' energy: -25.255 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -17.143 tors. eta vs tors. theta energy: -35.836 Dist. restrs. and SS energy: 10.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -600.521454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.521454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.608252 (E_RNA) where: Base-Base interactions energy: -435.209 where: short stacking energy: -167.163 Base-Backbone interact. energy: -0.123 local terms energy: -165.283142 where: bonds (distance) C4'-P energy: -27.817 bonds (distance) P-C4' energy: -28.725 flat angles C4'-P-C4' energy: -34.727 flat angles P-C4'-P energy: -24.742 tors. eta vs tors. theta energy: -49.272 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -597.917054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.917054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.515665 (E_RNA) where: Base-Base interactions energy: -437.783 where: short stacking energy: -165.058 Base-Backbone interact. energy: -0.001 local terms energy: -160.732446 where: bonds (distance) C4'-P energy: -26.088 bonds (distance) P-C4' energy: -27.610 flat angles C4'-P-C4' energy: -32.204 flat angles P-C4'-P energy: -25.103 tors. eta vs tors. theta energy: -49.729 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -568.877995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.877995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.363761 (E_RNA) where: Base-Base interactions energy: -421.125 where: short stacking energy: -157.457 Base-Backbone interact. energy: -0.937 local terms energy: -147.301435 where: bonds (distance) C4'-P energy: -17.793 bonds (distance) P-C4' energy: -28.569 flat angles C4'-P-C4' energy: -32.843 flat angles P-C4'-P energy: -23.534 tors. eta vs tors. theta energy: -44.563 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -575.242248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.242248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.444223 (E_RNA) where: Base-Base interactions energy: -424.937 where: short stacking energy: -159.432 Base-Backbone interact. energy: -0.009 local terms energy: -150.614824 where: bonds (distance) C4'-P energy: -27.780 bonds (distance) P-C4' energy: -25.725 flat angles C4'-P-C4' energy: -28.381 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -47.466 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -553.571537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.571537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.947963 (E_RNA) where: Base-Base interactions energy: -405.846 where: short stacking energy: -144.309 Base-Backbone interact. energy: -0.254 local terms energy: -147.848439 where: bonds (distance) C4'-P energy: -28.618 bonds (distance) P-C4' energy: -22.786 flat angles C4'-P-C4' energy: -32.317 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -44.134 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -536.380990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.380990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.970328 (E_RNA) where: Base-Base interactions energy: -400.568 where: short stacking energy: -147.474 Base-Backbone interact. energy: -1.105 local terms energy: -135.297019 where: bonds (distance) C4'-P energy: -22.239 bonds (distance) P-C4' energy: -27.969 flat angles C4'-P-C4' energy: -25.158 flat angles P-C4'-P energy: -20.308 tors. eta vs tors. theta energy: -39.623 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -527.097411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.097411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.596558 (E_RNA) where: Base-Base interactions energy: -392.898 where: short stacking energy: -144.229 Base-Backbone interact. energy: -1.141 local terms energy: -133.558253 where: bonds (distance) C4'-P energy: -22.452 bonds (distance) P-C4' energy: -21.780 flat angles C4'-P-C4' energy: -30.553 flat angles P-C4'-P energy: -20.940 tors. eta vs tors. theta energy: -37.834 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -496.400574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.400574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.932371 (E_RNA) where: Base-Base interactions energy: -374.848 where: short stacking energy: -146.231 Base-Backbone interact. energy: 0.107 local terms energy: -123.738195 where: bonds (distance) C4'-P energy: -19.913 bonds (distance) P-C4' energy: -25.456 flat angles C4'-P-C4' energy: -27.285 flat angles P-C4'-P energy: -17.324 tors. eta vs tors. theta energy: -33.760 Dist. restrs. and SS energy: 1.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.547 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -454.333430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.333430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.260903 (E_RNA) where: Base-Base interactions energy: -336.797 where: short stacking energy: -128.556 Base-Backbone interact. energy: -0.446 local terms energy: -126.017653 where: bonds (distance) C4'-P energy: -19.254 bonds (distance) P-C4' energy: -27.015 flat angles C4'-P-C4' energy: -27.664 flat angles P-C4'-P energy: -15.751 tors. eta vs tors. theta energy: -36.334 Dist. restrs. and SS energy: 8.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -497.807013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.807013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.430702 (E_RNA) where: Base-Base interactions energy: -370.359 where: short stacking energy: -139.418 Base-Backbone interact. energy: -0.361 local terms energy: -129.710970 where: bonds (distance) C4'-P energy: -21.485 bonds (distance) P-C4' energy: -25.064 flat angles C4'-P-C4' energy: -23.867 flat angles P-C4'-P energy: -20.972 tors. eta vs tors. theta energy: -38.323 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: 1, replica: 5 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -598.937452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.937452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.072811 (E_RNA) where: Base-Base interactions energy: -446.520 where: short stacking energy: -170.200 Base-Backbone interact. energy: -0.002 local terms energy: -153.410531 where: bonds (distance) C4'-P energy: -27.371 bonds (distance) P-C4' energy: -25.123 flat angles C4'-P-C4' energy: -27.690 flat angles P-C4'-P energy: -21.720 tors. eta vs tors. theta energy: -51.507 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.859 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -592.905448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.905448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.001019 (E_RNA) where: Base-Base interactions energy: -431.298 where: short stacking energy: -159.479 Base-Backbone interact. energy: -0.334 local terms energy: -161.369169 where: bonds (distance) C4'-P energy: -25.401 bonds (distance) P-C4' energy: -33.547 flat angles C4'-P-C4' energy: -30.054 flat angles P-C4'-P energy: -27.868 tors. eta vs tors. theta energy: -44.500 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -586.463119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.463119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.825637 (E_RNA) where: Base-Base interactions energy: -422.489 where: short stacking energy: -163.579 Base-Backbone interact. energy: -0.003 local terms energy: -164.333954 where: bonds (distance) C4'-P energy: -32.201 bonds (distance) P-C4' energy: -31.897 flat angles C4'-P-C4' energy: -30.125 flat angles P-C4'-P energy: -22.105 tors. eta vs tors. theta energy: -48.006 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: 3 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -576.024528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.024528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.332648 (E_RNA) where: Base-Base interactions energy: -421.464 where: short stacking energy: -157.600 Base-Backbone interact. energy: -0.013 local terms energy: -154.855744 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -29.135 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -22.411 tors. eta vs tors. theta energy: -49.855 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -551.660215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.660215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.135677 (E_RNA) where: Base-Base interactions energy: -409.125 where: short stacking energy: -150.053 Base-Backbone interact. energy: -0.333 local terms energy: -142.677735 where: bonds (distance) C4'-P energy: -19.197 bonds (distance) P-C4' energy: -30.794 flat angles C4'-P-C4' energy: -26.390 flat angles P-C4'-P energy: -21.057 tors. eta vs tors. theta energy: -45.239 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: 9 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -533.480058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.480058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.901629 (E_RNA) where: Base-Base interactions energy: -396.079 where: short stacking energy: -145.463 Base-Backbone interact. energy: 0.111 local terms energy: -137.933626 where: bonds (distance) C4'-P energy: -20.049 bonds (distance) P-C4' energy: -23.033 flat angles C4'-P-C4' energy: -31.813 flat angles P-C4'-P energy: -23.477 tors. eta vs tors. theta energy: -39.561 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -519.715792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.715792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.493927 (E_RNA) where: Base-Base interactions energy: -392.113 where: short stacking energy: -135.949 Base-Backbone interact. energy: -2.233 local terms energy: -126.148191 where: bonds (distance) C4'-P energy: -18.295 bonds (distance) P-C4' energy: -23.921 flat angles C4'-P-C4' energy: -24.830 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -39.289 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -499.751790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.751790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.325675 (E_RNA) where: Base-Base interactions energy: -358.629 where: short stacking energy: -138.090 Base-Backbone interact. energy: -0.330 local terms energy: -143.366989 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -29.001 flat angles C4'-P-C4' energy: -27.123 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -38.920 Dist. restrs. and SS energy: 2.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -470.179069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.179069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.605618 (E_RNA) where: Base-Base interactions energy: -360.464 where: short stacking energy: -121.450 Base-Backbone interact. energy: -0.265 local terms energy: -116.876080 where: bonds (distance) C4'-P energy: -20.589 bonds (distance) P-C4' energy: -25.489 flat angles C4'-P-C4' energy: -21.307 flat angles P-C4'-P energy: -18.902 tors. eta vs tors. theta energy: -30.590 Dist. restrs. and SS energy: 7.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -491.436580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.436580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.691119 (E_RNA) where: Base-Base interactions energy: -359.440 where: short stacking energy: -130.348 Base-Backbone interact. energy: -0.122 local terms energy: -133.129312 where: bonds (distance) C4'-P energy: -25.998 bonds (distance) P-C4' energy: -19.524 flat angles C4'-P-C4' energy: -24.147 flat angles P-C4'-P energy: -22.608 tors. eta vs tors. theta energy: -40.852 Dist. restrs. and SS energy: 1.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -587.837206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.837206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.944033 (E_RNA) where: Base-Base interactions energy: -421.937 where: short stacking energy: -154.801 Base-Backbone interact. energy: -0.223 local terms energy: -165.783598 where: bonds (distance) C4'-P energy: -28.795 bonds (distance) P-C4' energy: -28.390 flat angles C4'-P-C4' energy: -35.294 flat angles P-C4'-P energy: -27.163 tors. eta vs tors. theta energy: -46.142 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: 74 Temperature: 0.950000 Total energy: -587.121112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.121112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.265787 (E_RNA) where: Base-Base interactions energy: -433.426 where: short stacking energy: -162.803 Base-Backbone interact. energy: -0.001 local terms energy: -154.577652 where: bonds (distance) C4'-P energy: -19.965 bonds (distance) P-C4' energy: -28.668 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -26.550 tors. eta vs tors. theta energy: -49.554 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.739 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -587.308351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.308351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.446144 (E_RNA) where: Base-Base interactions energy: -432.910 where: short stacking energy: -166.294 Base-Backbone interact. energy: -0.000 local terms energy: -154.535913 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -28.620 flat angles C4'-P-C4' energy: -30.331 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -49.435 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -575.097502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.097502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.461641 (E_RNA) where: Base-Base interactions energy: -424.920 where: short stacking energy: -163.180 Base-Backbone interact. energy: -0.001 local terms energy: -150.540309 where: bonds (distance) C4'-P energy: -28.192 bonds (distance) P-C4' energy: -29.055 flat angles C4'-P-C4' energy: -26.164 flat angles P-C4'-P energy: -17.702 tors. eta vs tors. theta energy: -49.427 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -544.178825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.178825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.766823 (E_RNA) where: Base-Base interactions energy: -402.248 where: short stacking energy: -147.287 Base-Backbone interact. energy: 1.499 local terms energy: -144.146426 where: bonds (distance) C4'-P energy: -19.347 bonds (distance) P-C4' energy: -32.473 flat angles C4'-P-C4' energy: -28.932 flat angles P-C4'-P energy: -25.039 tors. eta vs tors. theta energy: -38.356 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -545.435383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.435383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.791273 (E_RNA) where: Base-Base interactions energy: -408.188 where: short stacking energy: -149.469 Base-Backbone interact. energy: -0.279 local terms energy: -137.324206 where: bonds (distance) C4'-P energy: -20.664 bonds (distance) P-C4' energy: -22.056 flat angles C4'-P-C4' energy: -30.048 flat angles P-C4'-P energy: -20.057 tors. eta vs tors. theta energy: -44.499 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: 7, replica: 1 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -518.673590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.673590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.866440 (E_RNA) where: Base-Base interactions energy: -389.833 where: short stacking energy: -145.705 Base-Backbone interact. energy: -0.852 local terms energy: -129.180496 where: bonds (distance) C4'-P energy: -23.993 bonds (distance) P-C4' energy: -21.106 flat angles C4'-P-C4' energy: -32.911 flat angles P-C4'-P energy: -15.970 tors. eta vs tors. theta energy: -35.201 Dist. restrs. and SS energy: 1.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -492.509326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.509326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.788708 (E_RNA) where: Base-Base interactions energy: -368.603 where: short stacking energy: -135.863 Base-Backbone interact. energy: 1.278 local terms energy: -126.638367 where: bonds (distance) C4'-P energy: -17.839 bonds (distance) P-C4' energy: -23.500 flat angles C4'-P-C4' energy: -23.665 flat angles P-C4'-P energy: -20.453 tors. eta vs tors. theta energy: -41.182 Dist. restrs. and SS energy: 1.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -489.411774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.411774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.638179 (E_RNA) where: Base-Base interactions energy: -365.583 where: short stacking energy: -143.116 Base-Backbone interact. energy: -0.639 local terms energy: -129.416008 where: bonds (distance) C4'-P energy: -17.079 bonds (distance) P-C4' energy: -24.723 flat angles C4'-P-C4' energy: -26.797 flat angles P-C4'-P energy: -20.943 tors. eta vs tors. theta energy: -39.873 Dist. restrs. and SS energy: 6.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -442.958224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.958224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.011149 (E_RNA) where: Base-Base interactions energy: -330.630 where: short stacking energy: -121.479 Base-Backbone interact. energy: 1.611 local terms energy: -116.992243 where: bonds (distance) C4'-P energy: -25.215 bonds (distance) P-C4' energy: -23.437 flat angles C4'-P-C4' energy: -17.949 flat angles P-C4'-P energy: -14.516 tors. eta vs tors. theta energy: -35.874 Dist. restrs. and SS energy: 3.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -589.411830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.411830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.638749 (E_RNA) where: Base-Base interactions energy: -431.072 where: short stacking energy: -162.743 Base-Backbone interact. energy: -0.471 local terms energy: -158.095556 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -28.819 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -23.989 tors. eta vs tors. theta energy: -45.760 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -595.317941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.317941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.492099 (E_RNA) where: Base-Base interactions energy: -423.407 where: short stacking energy: -162.250 Base-Backbone interact. energy: -0.000 local terms energy: -172.085066 where: bonds (distance) C4'-P energy: -31.857 bonds (distance) P-C4' energy: -35.477 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -24.406 tors. eta vs tors. theta energy: -49.682 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -593.934011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.934011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.170331 (E_RNA) where: Base-Base interactions energy: -433.304 where: short stacking energy: -164.203 Base-Backbone interact. energy: -0.000 local terms energy: -161.288725 where: bonds (distance) C4'-P energy: -27.262 bonds (distance) P-C4' energy: -23.990 flat angles C4'-P-C4' energy: -33.088 flat angles P-C4'-P energy: -27.965 tors. eta vs tors. theta energy: -48.984 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -568.061237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.061237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.587561 (E_RNA) where: Base-Base interactions energy: -415.989 where: short stacking energy: -161.475 Base-Backbone interact. energy: -0.295 local terms energy: -152.513934 where: bonds (distance) C4'-P energy: -25.156 bonds (distance) P-C4' energy: -28.643 flat angles C4'-P-C4' energy: -28.945 flat angles P-C4'-P energy: -20.882 tors. eta vs tors. theta energy: -48.889 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -547.234378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.234378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.500710 (E_RNA) where: Base-Base interactions energy: -401.635 where: short stacking energy: -150.253 Base-Backbone interact. energy: 1.285 local terms energy: -147.150745 where: bonds (distance) C4'-P energy: -23.673 bonds (distance) P-C4' energy: -28.796 flat angles C4'-P-C4' energy: -30.690 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -40.355 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: 2 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -544.652168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.652168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.372522 (E_RNA) where: Base-Base interactions energy: -391.459 where: short stacking energy: -141.113 Base-Backbone interact. energy: -0.188 local terms energy: -153.725180 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -30.026 flat angles C4'-P-C4' energy: -32.363 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: -44.016 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: 7, replica: 1 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -523.381071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.381071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.675807 (E_RNA) where: Base-Base interactions energy: -398.403 where: short stacking energy: -141.885 Base-Backbone interact. energy: 0.132 local terms energy: -129.404632 where: bonds (distance) C4'-P energy: -13.417 bonds (distance) P-C4' energy: -26.440 flat angles C4'-P-C4' energy: -28.439 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -38.917 Dist. restrs. and SS energy: 4.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -519.572701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.572701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.647293 (E_RNA) where: Base-Base interactions energy: -384.287 where: short stacking energy: -138.753 Base-Backbone interact. energy: -0.012 local terms energy: -136.348511 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -24.308 flat angles C4'-P-C4' energy: -32.518 flat angles P-C4'-P energy: -15.349 tors. eta vs tors. theta energy: -40.411 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -491.574341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.574341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.748499 (E_RNA) where: Base-Base interactions energy: -363.337 where: short stacking energy: -132.734 Base-Backbone interact. energy: 0.565 local terms energy: -130.976756 where: bonds (distance) C4'-P energy: -22.945 bonds (distance) P-C4' energy: -24.783 flat angles C4'-P-C4' energy: -27.994 flat angles P-C4'-P energy: -19.830 tors. eta vs tors. theta energy: -35.424 Dist. restrs. and SS energy: 2.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -433.210137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.210137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.355159 (E_RNA) where: Base-Base interactions energy: -322.795 where: short stacking energy: -115.702 Base-Backbone interact. energy: 0.908 local terms energy: -118.468242 where: bonds (distance) C4'-P energy: -20.016 bonds (distance) P-C4' energy: -24.973 flat angles C4'-P-C4' energy: -22.715 flat angles P-C4'-P energy: -18.994 tors. eta vs tors. theta energy: -31.770 Dist. restrs. and SS energy: 7.145 (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: 4 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -605.154281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.154281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.296668 (E_RNA) where: Base-Base interactions energy: -441.133 where: short stacking energy: -166.762 Base-Backbone interact. energy: -0.000 local terms energy: -164.162988 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -30.831 flat angles C4'-P-C4' energy: -33.380 flat angles P-C4'-P energy: -27.149 tors. eta vs tors. theta energy: -48.800 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: 8 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -582.784185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.784185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.941593 (E_RNA) where: Base-Base interactions energy: -430.464 where: short stacking energy: -161.172 Base-Backbone interact. energy: -0.088 local terms energy: -152.390317 where: bonds (distance) C4'-P energy: -30.210 bonds (distance) P-C4' energy: -21.171 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -24.116 tors. eta vs tors. theta energy: -46.155 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: 5 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -587.929577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.929577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.090416 (E_RNA) where: Base-Base interactions energy: -438.836 where: short stacking energy: -165.273 Base-Backbone interact. energy: -0.041 local terms energy: -149.791945 where: bonds (distance) C4'-P energy: -21.170 bonds (distance) P-C4' energy: -21.803 flat angles C4'-P-C4' energy: -34.855 flat angles P-C4'-P energy: -24.246 tors. eta vs tors. theta energy: -47.719 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.578 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -576.758817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.758817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.197686 (E_RNA) where: Base-Base interactions energy: -428.080 where: short stacking energy: -163.627 Base-Backbone interact. energy: -0.042 local terms energy: -149.075662 where: bonds (distance) C4'-P energy: -29.647 bonds (distance) P-C4' energy: -18.514 flat angles C4'-P-C4' energy: -28.728 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -49.018 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -568.611458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.611458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.890004 (E_RNA) where: Base-Base interactions energy: -418.958 where: short stacking energy: -156.171 Base-Backbone interact. energy: -0.458 local terms energy: -149.473849 where: bonds (distance) C4'-P energy: -28.223 bonds (distance) P-C4' energy: -23.254 flat angles C4'-P-C4' energy: -30.935 flat angles P-C4'-P energy: -22.773 tors. eta vs tors. theta energy: -44.290 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -530.656321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.656321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.645416 (E_RNA) where: Base-Base interactions energy: -394.620 where: short stacking energy: -141.553 Base-Backbone interact. energy: -0.384 local terms energy: -136.641464 where: bonds (distance) C4'-P energy: -29.711 bonds (distance) P-C4' energy: -19.121 flat angles C4'-P-C4' energy: -27.993 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: -37.805 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -524.046901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.046901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.825030 (E_RNA) where: Base-Base interactions energy: -385.381 where: short stacking energy: -138.299 Base-Backbone interact. energy: -0.771 local terms energy: -138.673071 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -27.826 flat angles C4'-P-C4' energy: -27.119 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -38.530 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -492.506955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.506955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.141786 (E_RNA) where: Base-Base interactions energy: -371.852 where: short stacking energy: -138.873 Base-Backbone interact. energy: -0.421 local terms energy: -121.868240 where: bonds (distance) C4'-P energy: -22.715 bonds (distance) P-C4' energy: -19.485 flat angles C4'-P-C4' energy: -25.883 flat angles P-C4'-P energy: -18.935 tors. eta vs tors. theta energy: -34.850 Dist. restrs. and SS energy: 1.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -497.761851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.761851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.780448 (E_RNA) where: Base-Base interactions energy: -373.560 where: short stacking energy: -136.292 Base-Backbone interact. energy: -0.636 local terms energy: -124.705182 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -22.067 flat angles C4'-P-C4' energy: -24.071 flat angles P-C4'-P energy: -18.607 tors. eta vs tors. theta energy: -35.333 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -453.978208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.978208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.142549 (E_RNA) where: Base-Base interactions energy: -332.698 where: short stacking energy: -115.932 Base-Backbone interact. energy: -0.483 local terms energy: -127.961448 where: bonds (distance) C4'-P energy: -21.770 bonds (distance) P-C4' energy: -26.417 flat angles C4'-P-C4' energy: -26.558 flat angles P-C4'-P energy: -19.420 tors. eta vs tors. theta energy: -33.797 Dist. restrs. and SS energy: 7.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -600.866926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.866926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.132358 (E_RNA) where: Base-Base interactions energy: -435.966 where: short stacking energy: -164.679 Base-Backbone interact. energy: -0.002 local terms energy: -165.164646 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -29.596 flat angles C4'-P-C4' energy: -35.896 flat angles P-C4'-P energy: -26.103 tors. eta vs tors. theta energy: -48.915 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: 2, replica: 5 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -590.102834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.102834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.187057 (E_RNA) where: Base-Base interactions energy: -449.121 where: short stacking energy: -172.348 Base-Backbone interact. energy: -0.002 local terms energy: -141.141921 where: bonds (distance) C4'-P energy: -30.349 bonds (distance) P-C4' energy: -15.406 flat angles C4'-P-C4' energy: -28.238 flat angles P-C4'-P energy: -18.821 tors. eta vs tors. theta energy: -48.328 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -583.811241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.811241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.950385 (E_RNA) where: Base-Base interactions energy: -430.528 where: short stacking energy: -159.831 Base-Backbone interact. energy: -0.003 local terms energy: -153.419448 where: bonds (distance) C4'-P energy: -19.661 bonds (distance) P-C4' energy: -24.293 flat angles C4'-P-C4' energy: -33.236 flat angles P-C4'-P energy: -27.707 tors. eta vs tors. theta energy: -48.523 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: 3 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -579.243247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.243247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.448064 (E_RNA) where: Base-Base interactions energy: -424.833 where: short stacking energy: -158.117 Base-Backbone interact. energy: -0.001 local terms energy: -155.444701 where: bonds (distance) C4'-P energy: -30.112 bonds (distance) P-C4' energy: -22.080 flat angles C4'-P-C4' energy: -33.231 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -47.682 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.830 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -543.272192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.272192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.987430 (E_RNA) where: Base-Base interactions energy: -399.038 where: short stacking energy: -141.846 Base-Backbone interact. energy: -0.719 local terms energy: -144.230791 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -29.106 flat angles C4'-P-C4' energy: -25.772 flat angles P-C4'-P energy: -21.102 tors. eta vs tors. theta energy: -44.177 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: 1 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -533.385102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.385102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.557015 (E_RNA) where: Base-Base interactions energy: -388.557 where: short stacking energy: -138.334 Base-Backbone interact. energy: 0.002 local terms energy: -146.002118 where: bonds (distance) C4'-P energy: -23.110 bonds (distance) P-C4' energy: -28.202 flat angles C4'-P-C4' energy: -28.982 flat angles P-C4'-P energy: -25.302 tors. eta vs tors. theta energy: -40.407 Dist. restrs. and SS energy: 1.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -515.977380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.977380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.442805 (E_RNA) where: Base-Base interactions energy: -387.328 where: short stacking energy: -142.804 Base-Backbone interact. energy: 2.078 local terms energy: -131.193026 where: bonds (distance) C4'-P energy: -24.081 bonds (distance) P-C4' energy: -25.033 flat angles C4'-P-C4' energy: -25.728 flat angles P-C4'-P energy: -18.007 tors. eta vs tors. theta energy: -38.343 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -510.234904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.234904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.764733 (E_RNA) where: Base-Base interactions energy: -386.065 where: short stacking energy: -143.443 Base-Backbone interact. energy: 5.264 local terms energy: -130.963813 where: bonds (distance) C4'-P energy: -17.043 bonds (distance) P-C4' energy: -27.335 flat angles C4'-P-C4' energy: -28.738 flat angles P-C4'-P energy: -22.224 tors. eta vs tors. theta energy: -35.624 Dist. restrs. and SS energy: 1.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -491.851514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.851514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.348463 (E_RNA) where: Base-Base interactions energy: -371.038 where: short stacking energy: -137.975 Base-Backbone interact. energy: -0.110 local terms energy: -125.200910 where: bonds (distance) C4'-P energy: -18.971 bonds (distance) P-C4' energy: -24.300 flat angles C4'-P-C4' energy: -27.055 flat angles P-C4'-P energy: -15.738 tors. eta vs tors. theta energy: -39.138 Dist. restrs. and SS energy: 4.497 (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: 6 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -468.064895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.064895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.945449 (E_RNA) where: Base-Base interactions energy: -357.211 where: short stacking energy: -137.607 Base-Backbone interact. energy: -0.964 local terms energy: -118.769787 where: bonds (distance) C4'-P energy: -18.607 bonds (distance) P-C4' energy: -16.536 flat angles C4'-P-C4' energy: -28.952 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -32.971 Dist. restrs. and SS energy: 8.881 (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: 5 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -606.325971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.325971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.481443 (E_RNA) where: Base-Base interactions energy: -447.393 where: short stacking energy: -169.051 Base-Backbone interact. energy: -0.000 local terms energy: -159.088031 where: bonds (distance) C4'-P energy: -28.643 bonds (distance) P-C4' energy: -25.253 flat angles C4'-P-C4' energy: -33.035 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: -47.013 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: 4 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -599.057766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.057766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.132325 (E_RNA) where: Base-Base interactions energy: -429.690 where: short stacking energy: -163.816 Base-Backbone interact. energy: -0.003 local terms energy: -169.438860 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -34.775 flat angles C4'-P-C4' energy: -33.171 flat angles P-C4'-P energy: -27.499 tors. eta vs tors. theta energy: -50.657 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -585.438111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.438111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.717443 (E_RNA) where: Base-Base interactions energy: -434.114 where: short stacking energy: -165.225 Base-Backbone interact. energy: -0.001 local terms energy: -151.601983 where: bonds (distance) C4'-P energy: -22.568 bonds (distance) P-C4' energy: -23.843 flat angles C4'-P-C4' energy: -31.271 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -50.330 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: 8 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -569.368002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.368002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.560907 (E_RNA) where: Base-Base interactions energy: -420.660 where: short stacking energy: -155.400 Base-Backbone interact. energy: -0.035 local terms energy: -148.866222 where: bonds (distance) C4'-P energy: -27.304 bonds (distance) P-C4' energy: -29.011 flat angles C4'-P-C4' energy: -28.141 flat angles P-C4'-P energy: -21.675 tors. eta vs tors. theta energy: -42.735 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -546.292008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.292008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.927083 (E_RNA) where: Base-Base interactions energy: -398.751 where: short stacking energy: -144.709 Base-Backbone interact. energy: -1.206 local terms energy: -146.970059 where: bonds (distance) C4'-P energy: -28.751 bonds (distance) P-C4' energy: -29.322 flat angles C4'-P-C4' energy: -24.863 flat angles P-C4'-P energy: -25.117 tors. eta vs tors. theta energy: -38.917 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: 1 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -526.117096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.117096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.787020 (E_RNA) where: Base-Base interactions energy: -390.881 where: short stacking energy: -147.851 Base-Backbone interact. energy: -1.215 local terms energy: -134.691118 where: bonds (distance) C4'-P energy: -21.615 bonds (distance) P-C4' energy: -23.718 flat angles C4'-P-C4' energy: -30.046 flat angles P-C4'-P energy: -17.971 tors. eta vs tors. theta energy: -41.341 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -519.047727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.047727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.666210 (E_RNA) where: Base-Base interactions energy: -390.413 where: short stacking energy: -140.984 Base-Backbone interact. energy: -1.347 local terms energy: -128.905963 where: bonds (distance) C4'-P energy: -16.937 bonds (distance) P-C4' energy: -26.493 flat angles C4'-P-C4' energy: -27.621 flat angles P-C4'-P energy: -20.324 tors. eta vs tors. theta energy: -37.531 Dist. restrs. and SS energy: 1.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -505.724238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.724238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.972178 (E_RNA) where: Base-Base interactions energy: -373.629 where: short stacking energy: -139.405 Base-Backbone interact. energy: -1.228 local terms energy: -133.114477 where: bonds (distance) C4'-P energy: -19.196 bonds (distance) P-C4' energy: -24.165 flat angles C4'-P-C4' energy: -26.202 flat angles P-C4'-P energy: -27.362 tors. eta vs tors. theta energy: -36.189 Dist. restrs. and SS energy: 2.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -470.589260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.589260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.563063 (E_RNA) where: Base-Base interactions energy: -364.114 where: short stacking energy: -132.008 Base-Backbone interact. energy: -1.354 local terms energy: -111.094194 where: bonds (distance) C4'-P energy: -11.325 bonds (distance) P-C4' energy: -29.615 flat angles C4'-P-C4' energy: -25.825 flat angles P-C4'-P energy: -10.214 tors. eta vs tors. theta energy: -34.115 Dist. restrs. and SS energy: 5.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -471.562423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.562423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.089175 (E_RNA) where: Base-Base interactions energy: -344.820 where: short stacking energy: -123.176 Base-Backbone interact. energy: -0.003 local terms energy: -129.265747 where: bonds (distance) C4'-P energy: -19.942 bonds (distance) P-C4' energy: -32.346 flat angles C4'-P-C4' energy: -24.771 flat angles P-C4'-P energy: -10.401 tors. eta vs tors. theta energy: -41.807 Dist. restrs. and SS energy: 2.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -611.440106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.440106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.731547 (E_RNA) where: Base-Base interactions energy: -439.272 where: short stacking energy: -166.619 Base-Backbone interact. energy: -0.000 local terms energy: -173.263646 where: bonds (distance) C4'-P energy: -27.979 bonds (distance) P-C4' energy: -29.191 flat angles C4'-P-C4' energy: -34.451 flat angles P-C4'-P energy: -29.463 tors. eta vs tors. theta energy: -52.180 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.805 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -600.055168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.055168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.237147 (E_RNA) where: Base-Base interactions energy: -433.167 where: short stacking energy: -164.247 Base-Backbone interact. energy: -0.042 local terms energy: -167.028082 where: bonds (distance) C4'-P energy: -30.527 bonds (distance) P-C4' energy: -28.209 flat angles C4'-P-C4' energy: -33.810 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -51.742 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -597.085052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.085052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.138126 (E_RNA) where: Base-Base interactions energy: -436.913 where: short stacking energy: -164.768 Base-Backbone interact. energy: -0.002 local terms energy: -162.385936 where: bonds (distance) C4'-P energy: -29.703 bonds (distance) P-C4' energy: -29.350 flat angles C4'-P-C4' energy: -30.339 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: -49.514 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.163 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -561.193689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.193689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.664318 (E_RNA) where: Base-Base interactions energy: -423.936 where: short stacking energy: -154.084 Base-Backbone interact. energy: -0.353 local terms energy: -137.375457 where: bonds (distance) C4'-P energy: -21.932 bonds (distance) P-C4' energy: -24.374 flat angles C4'-P-C4' energy: -26.147 flat angles P-C4'-P energy: -21.677 tors. eta vs tors. theta energy: -43.246 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: 8 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -556.826277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.826277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.060627 (E_RNA) where: Base-Base interactions energy: -421.081 where: short stacking energy: -154.730 Base-Backbone interact. energy: -0.015 local terms energy: -135.965303 where: bonds (distance) C4'-P energy: -21.803 bonds (distance) P-C4' energy: -19.623 flat angles C4'-P-C4' energy: -27.263 flat angles P-C4'-P energy: -21.953 tors. eta vs tors. theta energy: -45.323 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -537.689471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.689471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.998441 (E_RNA) where: Base-Base interactions energy: -402.211 where: short stacking energy: -148.992 Base-Backbone interact. energy: -0.269 local terms energy: -137.568525 where: bonds (distance) C4'-P energy: -14.804 bonds (distance) P-C4' energy: -23.306 flat angles C4'-P-C4' energy: -34.816 flat angles P-C4'-P energy: -23.475 tors. eta vs tors. theta energy: -41.169 Dist. restrs. and SS energy: 1.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.049 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -527.743021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.743021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.760479 (E_RNA) where: Base-Base interactions energy: -394.384 where: short stacking energy: -139.084 Base-Backbone interact. energy: 0.721 local terms energy: -135.098041 where: bonds (distance) C4'-P energy: -26.931 bonds (distance) P-C4' energy: -22.491 flat angles C4'-P-C4' energy: -29.611 flat angles P-C4'-P energy: -19.517 tors. eta vs tors. theta energy: -36.548 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -459.573625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.573625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.767109 (E_RNA) where: Base-Base interactions energy: -340.708 where: short stacking energy: -120.177 Base-Backbone interact. energy: -0.653 local terms energy: -126.406488 where: bonds (distance) C4'-P energy: -23.528 bonds (distance) P-C4' energy: -18.339 flat angles C4'-P-C4' energy: -26.900 flat angles P-C4'-P energy: -21.551 tors. eta vs tors. theta energy: -36.088 Dist. restrs. and SS energy: 8.193 (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: 10 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -497.055746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.055746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.954572 (E_RNA) where: Base-Base interactions energy: -356.205 where: short stacking energy: -135.353 Base-Backbone interact. energy: 1.811 local terms energy: -144.560523 where: bonds (distance) C4'-P energy: -28.379 bonds (distance) P-C4' energy: -29.711 flat angles C4'-P-C4' energy: -30.100 flat angles P-C4'-P energy: -19.274 tors. eta vs tors. theta energy: -37.096 Dist. restrs. and SS energy: 1.899 (S_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: 79 Temperature: 1.350000 Total energy: -477.544488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.544488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.915681 (E_RNA) where: Base-Base interactions energy: -356.676 where: short stacking energy: -133.407 Base-Backbone interact. energy: -0.181 local terms energy: -125.058475 where: bonds (distance) C4'-P energy: -15.757 bonds (distance) P-C4' energy: -27.402 flat angles C4'-P-C4' energy: -27.265 flat angles P-C4'-P energy: -17.512 tors. eta vs tors. theta energy: -37.122 Dist. restrs. and SS energy: 4.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -605.997298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.997298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.065482 (E_RNA) where: Base-Base interactions energy: -444.467 where: short stacking energy: -169.734 Base-Backbone interact. energy: -0.122 local terms energy: -161.748237 where: bonds (distance) C4'-P energy: -30.053 bonds (distance) P-C4' energy: -30.748 flat angles C4'-P-C4' energy: -32.076 flat angles P-C4'-P energy: -19.776 tors. eta vs tors. theta energy: -49.094 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -602.454460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.454460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.766673 (E_RNA) where: Base-Base interactions energy: -435.220 where: short stacking energy: -168.863 Base-Backbone interact. energy: -0.001 local terms energy: -168.168928 where: bonds (distance) C4'-P energy: -30.757 bonds (distance) P-C4' energy: -29.879 flat angles C4'-P-C4' energy: -33.073 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -51.071 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.623 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -595.636138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.636138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.799446 (E_RNA) where: Base-Base interactions energy: -435.074 where: short stacking energy: -168.228 Base-Backbone interact. energy: -0.001 local terms energy: -160.724945 where: bonds (distance) C4'-P energy: -25.321 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -35.074 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -51.603 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: 2 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -566.843037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.843037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.080334 (E_RNA) where: Base-Base interactions energy: -418.038 where: short stacking energy: -150.425 Base-Backbone interact. energy: -0.342 local terms energy: -148.700419 where: bonds (distance) C4'-P energy: -24.698 bonds (distance) P-C4' energy: -27.403 flat angles C4'-P-C4' energy: -33.644 flat angles P-C4'-P energy: -19.308 tors. eta vs tors. theta energy: -43.647 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -559.656953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.656953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.242048 (E_RNA) where: Base-Base interactions energy: -413.992 where: short stacking energy: -152.736 Base-Backbone interact. energy: -0.054 local terms energy: -146.195882 where: bonds (distance) C4'-P energy: -26.883 bonds (distance) P-C4' energy: -22.747 flat angles C4'-P-C4' energy: -25.946 flat angles P-C4'-P energy: -23.060 tors. eta vs tors. theta energy: -47.559 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: 6, replica: 9 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -533.995997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.995997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.749713 (E_RNA) where: Base-Base interactions energy: -394.342 where: short stacking energy: -142.686 Base-Backbone interact. energy: 2.697 local terms energy: -144.103898 where: bonds (distance) C4'-P energy: -25.957 bonds (distance) P-C4' energy: -28.655 flat angles C4'-P-C4' energy: -31.460 flat angles P-C4'-P energy: -20.487 tors. eta vs tors. theta energy: -37.544 Dist. restrs. and SS energy: 1.754 (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: 1 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -518.472647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.472647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.759628 (E_RNA) where: Base-Base interactions energy: -385.976 where: short stacking energy: -142.265 Base-Backbone interact. energy: 0.014 local terms energy: -133.797545 where: bonds (distance) C4'-P energy: -28.442 bonds (distance) P-C4' energy: -14.461 flat angles C4'-P-C4' energy: -28.953 flat angles P-C4'-P energy: -21.124 tors. eta vs tors. theta energy: -40.818 Dist. restrs. and SS energy: 1.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -459.951746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.951746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.308847 (E_RNA) where: Base-Base interactions energy: -340.172 where: short stacking energy: -124.326 Base-Backbone interact. energy: -0.170 local terms energy: -126.967111 where: bonds (distance) C4'-P energy: -22.208 bonds (distance) P-C4' energy: -30.476 flat angles C4'-P-C4' energy: -23.781 flat angles P-C4'-P energy: -14.927 tors. eta vs tors. theta energy: -35.575 Dist. restrs. and SS energy: 7.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -492.067419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.067419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.043685 (E_RNA) where: Base-Base interactions energy: -373.175 where: short stacking energy: -140.559 Base-Backbone interact. energy: 4.324 local terms energy: -125.387453 where: bonds (distance) C4'-P energy: -15.825 bonds (distance) P-C4' energy: -23.095 flat angles C4'-P-C4' energy: -29.977 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: -34.546 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.194 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -466.839849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.839849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.833444 (E_RNA) where: Base-Base interactions energy: -366.593 where: short stacking energy: -131.673 Base-Backbone interact. energy: 0.683 local terms energy: -106.922978 where: bonds (distance) C4'-P energy: -11.029 bonds (distance) P-C4' energy: -18.230 flat angles C4'-P-C4' energy: -24.620 flat angles P-C4'-P energy: -17.413 tors. eta vs tors. theta energy: -35.631 Dist. restrs. and SS energy: 5.994 (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: 3 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -595.675015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.675015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.768895 (E_RNA) where: Base-Base interactions energy: -436.383 where: short stacking energy: -160.816 Base-Backbone interact. energy: -0.001 local terms energy: -159.385739 where: bonds (distance) C4'-P energy: -24.998 bonds (distance) P-C4' energy: -29.980 flat angles C4'-P-C4' energy: -32.846 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -48.600 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: 81 Temperature: 0.950000 Total energy: -592.432991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.432991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.481374 (E_RNA) where: Base-Base interactions energy: -432.134 where: short stacking energy: -163.785 Base-Backbone interact. energy: -0.278 local terms energy: -160.069531 where: bonds (distance) C4'-P energy: -26.718 bonds (distance) P-C4' energy: -26.706 flat angles C4'-P-C4' energy: -31.163 flat angles P-C4'-P energy: -25.639 tors. eta vs tors. theta energy: -49.844 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: 5 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -588.658071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.658071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.076370 (E_RNA) where: Base-Base interactions energy: -432.738 where: short stacking energy: -165.679 Base-Backbone interact. energy: -0.008 local terms energy: -157.314480 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -27.431 flat angles C4'-P-C4' energy: -30.751 flat angles P-C4'-P energy: -25.923 tors. eta vs tors. theta energy: -48.051 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.984 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -561.797737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.797737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.307962 (E_RNA) where: Base-Base interactions energy: -408.825 where: short stacking energy: -154.148 Base-Backbone interact. energy: -0.025 local terms energy: -153.458163 where: bonds (distance) C4'-P energy: -20.829 bonds (distance) P-C4' energy: -29.497 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -23.142 tors. eta vs tors. theta energy: -47.649 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -557.711476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.711476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.195222 (E_RNA) where: Base-Base interactions energy: -418.979 where: short stacking energy: -157.275 Base-Backbone interact. energy: -0.280 local terms energy: -138.936624 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -24.262 flat angles C4'-P-C4' energy: -29.775 flat angles P-C4'-P energy: -18.288 tors. eta vs tors. theta energy: -45.027 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -532.706907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.706907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.233073 (E_RNA) where: Base-Base interactions energy: -391.019 where: short stacking energy: -145.907 Base-Backbone interact. energy: -1.142 local terms energy: -144.072312 where: bonds (distance) C4'-P energy: -23.549 bonds (distance) P-C4' energy: -28.739 flat angles C4'-P-C4' energy: -31.273 flat angles P-C4'-P energy: -20.252 tors. eta vs tors. theta energy: -40.259 Dist. restrs. and SS energy: 3.526 (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: 1 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -516.650141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.650141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.565205 (E_RNA) where: Base-Base interactions energy: -390.182 where: short stacking energy: -131.955 Base-Backbone interact. energy: -0.429 local terms energy: -126.954835 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -26.422 flat angles C4'-P-C4' energy: -21.494 flat angles P-C4'-P energy: -18.437 tors. eta vs tors. theta energy: -36.541 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: 8, replica: 10 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -501.017416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.017416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.849328 (E_RNA) where: Base-Base interactions energy: -377.731 where: short stacking energy: -139.484 Base-Backbone interact. energy: -0.592 local terms energy: -128.774864 where: bonds (distance) C4'-P energy: -18.403 bonds (distance) P-C4' energy: -27.028 flat angles C4'-P-C4' energy: -28.114 flat angles P-C4'-P energy: -18.323 tors. eta vs tors. theta energy: -36.907 Dist. restrs. and SS energy: 3.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.248 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -455.752362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.752362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.607706 (E_RNA) where: Base-Base interactions energy: -339.899 where: short stacking energy: -125.871 Base-Backbone interact. energy: -0.697 local terms energy: -127.012041 where: bonds (distance) C4'-P energy: -19.615 bonds (distance) P-C4' energy: -24.576 flat angles C4'-P-C4' energy: -32.968 flat angles P-C4'-P energy: -16.268 tors. eta vs tors. theta energy: -33.585 Dist. restrs. and SS energy: 11.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -472.029062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.029062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.493164 (E_RNA) where: Base-Base interactions energy: -341.106 where: short stacking energy: -128.326 Base-Backbone interact. energy: -0.050 local terms energy: -135.336562 where: bonds (distance) C4'-P energy: -20.273 bonds (distance) P-C4' energy: -33.270 flat angles C4'-P-C4' energy: -24.044 flat angles P-C4'-P energy: -17.590 tors. eta vs tors. theta energy: -40.159 Dist. restrs. and SS energy: 4.464 (S_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: 82 Temperature: 0.900000 Total energy: -590.628905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.628905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.102137 (E_RNA) where: Base-Base interactions energy: -437.513 where: short stacking energy: -165.506 Base-Backbone interact. energy: -0.001 local terms energy: -153.588977 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -27.033 flat angles P-C4'-P energy: -25.581 tors. eta vs tors. theta energy: -48.236 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: 2, replica: 3 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -589.420835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.420835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.602201 (E_RNA) where: Base-Base interactions energy: -433.730 where: short stacking energy: -162.258 Base-Backbone interact. energy: -0.001 local terms energy: -156.813495 where: bonds (distance) C4'-P energy: -23.615 bonds (distance) P-C4' energy: -26.372 flat angles C4'-P-C4' energy: -34.191 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -49.241 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.942 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -580.951205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.951205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.143005 (E_RNA) where: Base-Base interactions energy: -428.693 where: short stacking energy: -157.491 Base-Backbone interact. energy: -0.924 local terms energy: -151.526093 where: bonds (distance) C4'-P energy: -27.791 bonds (distance) P-C4' energy: -21.390 flat angles C4'-P-C4' energy: -34.893 flat angles P-C4'-P energy: -19.938 tors. eta vs tors. theta energy: -47.514 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -592.551138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.551138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.842403 (E_RNA) where: Base-Base interactions energy: -423.851 where: short stacking energy: -160.771 Base-Backbone interact. energy: -0.041 local terms energy: -168.950530 where: bonds (distance) C4'-P energy: -27.970 bonds (distance) P-C4' energy: -32.566 flat angles C4'-P-C4' energy: -33.679 flat angles P-C4'-P energy: -25.161 tors. eta vs tors. theta energy: -49.574 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: 2 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -560.759555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.759555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.958345 (E_RNA) where: Base-Base interactions energy: -414.900 where: short stacking energy: -153.300 Base-Backbone interact. energy: -0.268 local terms energy: -145.790963 where: bonds (distance) C4'-P energy: -23.913 bonds (distance) P-C4' energy: -25.664 flat angles C4'-P-C4' energy: -27.033 flat angles P-C4'-P energy: -24.061 tors. eta vs tors. theta energy: -45.119 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: 82 Temperature: 1.150000 Total energy: -524.658242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.658242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.368821 (E_RNA) where: Base-Base interactions energy: -405.197 where: short stacking energy: -141.545 Base-Backbone interact. energy: 0.422 local terms energy: -120.594125 where: bonds (distance) C4'-P energy: -19.353 bonds (distance) P-C4' energy: -25.042 flat angles C4'-P-C4' energy: -23.269 flat angles P-C4'-P energy: -18.008 tors. eta vs tors. theta energy: -34.923 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -518.303359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.303359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.940315 (E_RNA) where: Base-Base interactions energy: -381.498 where: short stacking energy: -131.516 Base-Backbone interact. energy: 0.059 local terms energy: -137.501555 where: bonds (distance) C4'-P energy: -22.050 bonds (distance) P-C4' energy: -21.926 flat angles C4'-P-C4' energy: -28.803 flat angles P-C4'-P energy: -26.571 tors. eta vs tors. theta energy: -38.151 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -523.402307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.402307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.833619 (E_RNA) where: Base-Base interactions energy: -388.633 where: short stacking energy: -140.672 Base-Backbone interact. energy: -1.211 local terms energy: -135.989158 where: bonds (distance) C4'-P energy: -27.959 bonds (distance) P-C4' energy: -18.749 flat angles C4'-P-C4' energy: -28.072 flat angles P-C4'-P energy: -22.026 tors. eta vs tors. theta energy: -39.184 Dist. restrs. and SS energy: 2.431 (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: 82 Temperature: 1.300000 Total energy: -454.486941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.486941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.750126 (E_RNA) where: Base-Base interactions energy: -341.679 where: short stacking energy: -127.826 Base-Backbone interact. energy: -0.137 local terms energy: -120.934011 where: bonds (distance) C4'-P energy: -26.283 bonds (distance) P-C4' energy: -20.367 flat angles C4'-P-C4' energy: -23.610 flat angles P-C4'-P energy: -16.429 tors. eta vs tors. theta energy: -34.244 Dist. restrs. and SS energy: 8.263 (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: 7 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -476.900587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.900587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.607772 (E_RNA) where: Base-Base interactions energy: -369.704 where: short stacking energy: -134.930 Base-Backbone interact. energy: 0.410 local terms energy: -109.313380 where: bonds (distance) C4'-P energy: -16.189 bonds (distance) P-C4' energy: -8.996 flat angles C4'-P-C4' energy: -26.735 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -37.041 Dist. restrs. and SS energy: 1.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -598.931053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.931053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.090807 (E_RNA) where: Base-Base interactions energy: -442.584 where: short stacking energy: -169.280 Base-Backbone interact. energy: -0.006 local terms energy: -156.500807 where: bonds (distance) C4'-P energy: -22.450 bonds (distance) P-C4' energy: -32.148 flat angles C4'-P-C4' energy: -30.160 flat angles P-C4'-P energy: -23.631 tors. eta vs tors. theta energy: -48.112 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: 3 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -590.174803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.174803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.269207 (E_RNA) where: Base-Base interactions energy: -441.746 where: short stacking energy: -166.367 Base-Backbone interact. energy: -0.042 local terms energy: -148.594281 where: bonds (distance) C4'-P energy: -18.957 bonds (distance) P-C4' energy: -28.941 flat angles C4'-P-C4' energy: -31.662 flat angles P-C4'-P energy: -21.680 tors. eta vs tors. theta energy: -47.354 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -577.953452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.953452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.213679 (E_RNA) where: Base-Base interactions energy: -417.711 where: short stacking energy: -153.544 Base-Backbone interact. energy: -0.292 local terms energy: -160.210352 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -32.289 flat angles C4'-P-C4' energy: -35.140 flat angles P-C4'-P energy: -21.087 tors. eta vs tors. theta energy: -45.788 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: 2 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -568.739813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.739813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.339450 (E_RNA) where: Base-Base interactions energy: -413.662 where: short stacking energy: -155.956 Base-Backbone interact. energy: -0.234 local terms energy: -155.443611 where: bonds (distance) C4'-P energy: -30.693 bonds (distance) P-C4' energy: -21.293 flat angles C4'-P-C4' energy: -32.215 flat angles P-C4'-P energy: -25.431 tors. eta vs tors. theta energy: -45.811 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -573.920559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.920559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.316184 (E_RNA) where: Base-Base interactions energy: -419.905 where: short stacking energy: -164.579 Base-Backbone interact. energy: -0.001 local terms energy: -154.410278 where: bonds (distance) C4'-P energy: -25.718 bonds (distance) P-C4' energy: -29.844 flat angles C4'-P-C4' energy: -31.901 flat angles P-C4'-P energy: -17.810 tors. eta vs tors. theta energy: -49.137 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: 10 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -523.750413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.750413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.634949 (E_RNA) where: Base-Base interactions energy: -382.687 where: short stacking energy: -134.476 Base-Backbone interact. energy: -1.365 local terms energy: -141.054005 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -24.525 flat angles C4'-P-C4' energy: -32.645 flat angles P-C4'-P energy: -20.630 tors. eta vs tors. theta energy: -36.670 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.471 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -520.671525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.671525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.388507 (E_RNA) where: Base-Base interactions energy: -390.780 where: short stacking energy: -139.960 Base-Backbone interact. energy: -1.697 local terms energy: -128.911195 where: bonds (distance) C4'-P energy: -20.230 bonds (distance) P-C4' energy: -27.066 flat angles C4'-P-C4' energy: -24.506 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -35.045 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: 1 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -515.272606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.272606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.121074 (E_RNA) where: Base-Base interactions energy: -386.971 where: short stacking energy: -139.259 Base-Backbone interact. energy: -1.367 local terms energy: -127.783698 where: bonds (distance) C4'-P energy: -22.167 bonds (distance) P-C4' energy: -17.776 flat angles C4'-P-C4' energy: -28.310 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: -39.458 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -448.118699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.118699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.878937 (E_RNA) where: Base-Base interactions energy: -340.032 where: short stacking energy: -131.475 Base-Backbone interact. energy: -0.536 local terms energy: -112.311045 where: bonds (distance) C4'-P energy: -12.912 bonds (distance) P-C4' energy: -22.175 flat angles C4'-P-C4' energy: -27.234 flat angles P-C4'-P energy: -15.617 tors. eta vs tors. theta energy: -34.373 Dist. restrs. and SS energy: 4.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -497.427740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.427740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.821970 (E_RNA) where: Base-Base interactions energy: -362.283 where: short stacking energy: -131.389 Base-Backbone interact. energy: 0.271 local terms energy: -136.810256 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -25.249 flat angles C4'-P-C4' energy: -26.569 flat angles P-C4'-P energy: -22.257 tors. eta vs tors. theta energy: -36.823 Dist. restrs. and SS energy: 1.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -599.541486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.541486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.648220 (E_RNA) where: Base-Base interactions energy: -441.963 where: short stacking energy: -164.410 Base-Backbone interact. energy: -0.009 local terms energy: -157.676666 where: bonds (distance) C4'-P energy: -30.523 bonds (distance) P-C4' energy: -26.052 flat angles C4'-P-C4' energy: -28.953 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: -49.983 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -591.833921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.833921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.225140 (E_RNA) where: Base-Base interactions energy: -432.518 where: short stacking energy: -166.556 Base-Backbone interact. energy: -0.001 local terms energy: -159.707006 where: bonds (distance) C4'-P energy: -26.179 bonds (distance) P-C4' energy: -29.447 flat angles C4'-P-C4' energy: -30.159 flat angles P-C4'-P energy: -24.921 tors. eta vs tors. theta energy: -49.001 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: 84 Temperature: 1.000000 Total energy: -569.160241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.160241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.395803 (E_RNA) where: Base-Base interactions energy: -410.752 where: short stacking energy: -151.322 Base-Backbone interact. energy: -0.098 local terms energy: -158.546188 where: bonds (distance) C4'-P energy: -29.653 bonds (distance) P-C4' energy: -31.178 flat angles C4'-P-C4' energy: -30.339 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -46.388 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: 8 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -570.730156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.730156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.834906 (E_RNA) where: Base-Base interactions energy: -421.338 where: short stacking energy: -152.589 Base-Backbone interact. energy: -0.025 local terms energy: -149.472685 where: bonds (distance) C4'-P energy: -27.345 bonds (distance) P-C4' energy: -26.970 flat angles C4'-P-C4' energy: -29.430 flat angles P-C4'-P energy: -20.399 tors. eta vs tors. theta energy: -45.329 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -577.325639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.325639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.511881 (E_RNA) where: Base-Base interactions energy: -427.038 where: short stacking energy: -164.463 Base-Backbone interact. energy: -0.001 local terms energy: -150.504758 where: bonds (distance) C4'-P energy: -19.257 bonds (distance) P-C4' energy: -26.042 flat angles C4'-P-C4' energy: -32.144 flat angles P-C4'-P energy: -25.656 tors. eta vs tors. theta energy: -47.406 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -519.682111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.682111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.502251 (E_RNA) where: Base-Base interactions energy: -383.323 where: short stacking energy: -147.295 Base-Backbone interact. energy: -0.618 local terms energy: -141.294872 where: bonds (distance) C4'-P energy: -27.739 bonds (distance) P-C4' energy: -26.566 flat angles C4'-P-C4' energy: -32.880 flat angles P-C4'-P energy: -16.546 tors. eta vs tors. theta energy: -37.563 Dist. restrs. and SS energy: 3.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.734 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -519.211153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.211153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.859654 (E_RNA) where: Base-Base interactions energy: -393.865 where: short stacking energy: -134.606 Base-Backbone interact. energy: 1.006 local terms energy: -127.001173 where: bonds (distance) C4'-P energy: -26.776 bonds (distance) P-C4' energy: -22.764 flat angles C4'-P-C4' energy: -27.218 flat angles P-C4'-P energy: -12.320 tors. eta vs tors. theta energy: -37.924 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -497.821702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.821702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.281905 (E_RNA) where: Base-Base interactions energy: -381.056 where: short stacking energy: -132.224 Base-Backbone interact. energy: -1.041 local terms energy: -116.185466 where: bonds (distance) C4'-P energy: -21.363 bonds (distance) P-C4' energy: -21.365 flat angles C4'-P-C4' energy: -25.559 flat angles P-C4'-P energy: -15.304 tors. eta vs tors. theta energy: -32.594 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: 7 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -479.825173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.825173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.027196 (E_RNA) where: Base-Base interactions energy: -358.808 where: short stacking energy: -133.864 Base-Backbone interact. energy: -0.013 local terms energy: -123.205877 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -14.768 flat angles C4'-P-C4' energy: -30.947 flat angles P-C4'-P energy: -14.615 tors. eta vs tors. theta energy: -38.906 Dist. restrs. and SS energy: 2.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -442.248560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.248560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.053685 (E_RNA) where: Base-Base interactions energy: -320.768 where: short stacking energy: -121.842 Base-Backbone interact. energy: 1.016 local terms energy: -130.301416 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -28.836 flat angles C4'-P-C4' energy: -23.616 flat angles P-C4'-P energy: -19.316 tors. eta vs tors. theta energy: -34.472 Dist. restrs. and SS energy: 7.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -601.042726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.042726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.096618 (E_RNA) where: Base-Base interactions energy: -435.724 where: short stacking energy: -166.219 Base-Backbone interact. energy: -0.007 local terms energy: -165.365526 where: bonds (distance) C4'-P energy: -24.940 bonds (distance) P-C4' energy: -28.876 flat angles C4'-P-C4' energy: -34.136 flat angles P-C4'-P energy: -26.225 tors. eta vs tors. theta energy: -51.188 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -598.752755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.752755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.293351 (E_RNA) where: Base-Base interactions energy: -433.302 where: short stacking energy: -166.308 Base-Backbone interact. energy: -0.289 local terms energy: -165.701772 where: bonds (distance) C4'-P energy: -26.259 bonds (distance) P-C4' energy: -28.422 flat angles C4'-P-C4' energy: -36.297 flat angles P-C4'-P energy: -23.346 tors. eta vs tors. theta energy: -51.378 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -570.209643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.209643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.636769 (E_RNA) where: Base-Base interactions energy: -419.628 where: short stacking energy: -161.911 Base-Backbone interact. energy: -0.002 local terms energy: -151.006412 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -30.474 flat angles C4'-P-C4' energy: -32.240 flat angles P-C4'-P energy: -16.928 tors. eta vs tors. theta energy: -46.956 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -573.292564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.292564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.626067 (E_RNA) where: Base-Base interactions energy: -414.362 where: short stacking energy: -153.006 Base-Backbone interact. energy: -0.001 local terms energy: -159.262799 where: bonds (distance) C4'-P energy: -23.827 bonds (distance) P-C4' energy: -29.800 flat angles C4'-P-C4' energy: -34.015 flat angles P-C4'-P energy: -24.354 tors. eta vs tors. theta energy: -47.266 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -562.623266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.623266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.034639 (E_RNA) where: Base-Base interactions energy: -413.748 where: short stacking energy: -156.899 Base-Backbone interact. energy: -0.045 local terms energy: -149.241585 where: bonds (distance) C4'-P energy: -29.367 bonds (distance) P-C4' energy: -25.153 flat angles C4'-P-C4' energy: -27.029 flat angles P-C4'-P energy: -19.456 tors. eta vs tors. theta energy: -48.236 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: 1 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -528.439309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.439309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.556541 (E_RNA) where: Base-Base interactions energy: -393.422 where: short stacking energy: -144.539 Base-Backbone interact. energy: 2.065 local terms energy: -138.199301 where: bonds (distance) C4'-P energy: -18.229 bonds (distance) P-C4' energy: -25.706 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -27.004 tors. eta vs tors. theta energy: -36.026 Dist. restrs. and SS energy: 1.117 (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: 10 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -514.338545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.338545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.502150 (E_RNA) where: Base-Base interactions energy: -384.473 where: short stacking energy: -137.936 Base-Backbone interact. energy: -0.139 local terms energy: -130.890390 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -22.836 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -16.415 tors. eta vs tors. theta energy: -38.901 Dist. restrs. and SS energy: 1.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -502.928678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.928678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.382400 (E_RNA) where: Base-Base interactions energy: -380.736 where: short stacking energy: -139.530 Base-Backbone interact. energy: 0.789 local terms energy: -124.435516 where: bonds (distance) C4'-P energy: -23.048 bonds (distance) P-C4' energy: -21.580 flat angles C4'-P-C4' energy: -25.993 flat angles P-C4'-P energy: -16.001 tors. eta vs tors. theta energy: -37.813 Dist. restrs. and SS energy: 1.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -483.369474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.369474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.296181 (E_RNA) where: Base-Base interactions energy: -357.743 where: short stacking energy: -128.800 Base-Backbone interact. energy: -0.525 local terms energy: -128.027369 where: bonds (distance) C4'-P energy: -23.869 bonds (distance) P-C4' energy: -27.397 flat angles C4'-P-C4' energy: -25.155 flat angles P-C4'-P energy: -14.494 tors. eta vs tors. theta energy: -37.113 Dist. restrs. and SS energy: 2.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -471.005397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.005397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.013839 (E_RNA) where: Base-Base interactions energy: -351.373 where: short stacking energy: -131.409 Base-Backbone interact. energy: -0.541 local terms energy: -123.493971 where: bonds (distance) C4'-P energy: -19.209 bonds (distance) P-C4' energy: -27.136 flat angles C4'-P-C4' energy: -21.192 flat angles P-C4'-P energy: -21.583 tors. eta vs tors. theta energy: -34.374 Dist. restrs. and SS energy: 4.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -606.124664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.124664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.135816 (E_RNA) where: Base-Base interactions energy: -446.921 where: short stacking energy: -171.989 Base-Backbone interact. energy: -0.320 local terms energy: -158.894559 where: bonds (distance) C4'-P energy: -27.598 bonds (distance) P-C4' energy: -30.072 flat angles C4'-P-C4' energy: -30.592 flat angles P-C4'-P energy: -21.290 tors. eta vs tors. theta energy: -49.343 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -599.658991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.658991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.819889 (E_RNA) where: Base-Base interactions energy: -436.858 where: short stacking energy: -168.482 Base-Backbone interact. energy: -0.239 local terms energy: -162.722910 where: bonds (distance) C4'-P energy: -28.318 bonds (distance) P-C4' energy: -29.073 flat angles C4'-P-C4' energy: -30.841 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -51.660 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -580.953865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.953865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.188617 (E_RNA) where: Base-Base interactions energy: -430.040 where: short stacking energy: -162.173 Base-Backbone interact. energy: -0.001 local terms energy: -151.146824 where: bonds (distance) C4'-P energy: -26.173 bonds (distance) P-C4' energy: -27.190 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -19.737 tors. eta vs tors. theta energy: -47.101 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -574.806751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.806751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.126597 (E_RNA) where: Base-Base interactions energy: -423.515 where: short stacking energy: -161.475 Base-Backbone interact. energy: -0.006 local terms energy: -151.605757 where: bonds (distance) C4'-P energy: -19.856 bonds (distance) P-C4' energy: -29.054 flat angles C4'-P-C4' energy: -31.490 flat angles P-C4'-P energy: -20.483 tors. eta vs tors. theta energy: -50.722 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -569.637314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.637314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.884781 (E_RNA) where: Base-Base interactions energy: -422.032 where: short stacking energy: -157.821 Base-Backbone interact. energy: -0.004 local terms energy: -147.849499 where: bonds (distance) C4'-P energy: -18.458 bonds (distance) P-C4' energy: -26.576 flat angles C4'-P-C4' energy: -31.150 flat angles P-C4'-P energy: -25.779 tors. eta vs tors. theta energy: -45.885 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: 6, replica: 1 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -541.442901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.442901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.660993 (E_RNA) where: Base-Base interactions energy: -414.518 where: short stacking energy: -151.035 Base-Backbone interact. energy: -1.172 local terms energy: -125.971032 where: bonds (distance) C4'-P energy: -8.513 bonds (distance) P-C4' energy: -29.817 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -15.677 tors. eta vs tors. theta energy: -40.917 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -516.581469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.581469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.831752 (E_RNA) where: Base-Base interactions energy: -385.229 where: short stacking energy: -140.483 Base-Backbone interact. energy: -0.653 local terms energy: -131.950056 where: bonds (distance) C4'-P energy: -24.237 bonds (distance) P-C4' energy: -20.137 flat angles C4'-P-C4' energy: -31.718 flat angles P-C4'-P energy: -16.194 tors. eta vs tors. theta energy: -39.665 Dist. restrs. and SS energy: 1.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -508.080247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.080247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.384824 (E_RNA) where: Base-Base interactions energy: -374.727 where: short stacking energy: -131.666 Base-Backbone interact. energy: -0.496 local terms energy: -133.162085 where: bonds (distance) C4'-P energy: -24.067 bonds (distance) P-C4' energy: -27.146 flat angles C4'-P-C4' energy: -29.576 flat angles P-C4'-P energy: -16.413 tors. eta vs tors. theta energy: -35.960 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: 6 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -467.600501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.600501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.361897 (E_RNA) where: Base-Base interactions energy: -354.092 where: short stacking energy: -125.514 Base-Backbone interact. energy: 0.110 local terms energy: -116.380129 where: bonds (distance) C4'-P energy: -23.785 bonds (distance) P-C4' energy: -19.940 flat angles C4'-P-C4' energy: -28.264 flat angles P-C4'-P energy: -15.025 tors. eta vs tors. theta energy: -29.366 Dist. restrs. and SS energy: 2.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -465.304968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.304968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.235000 (E_RNA) where: Base-Base interactions energy: -345.089 where: short stacking energy: -132.606 Base-Backbone interact. energy: 0.823 local terms energy: -125.969479 where: bonds (distance) C4'-P energy: -15.186 bonds (distance) P-C4' energy: -25.739 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -15.374 tors. eta vs tors. theta energy: -39.161 Dist. restrs. and SS energy: 4.930 (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: 3 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -601.289984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.289984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.471605 (E_RNA) where: Base-Base interactions energy: -435.601 where: short stacking energy: -168.731 Base-Backbone interact. energy: -0.000 local terms energy: -165.870145 where: bonds (distance) C4'-P energy: -27.677 bonds (distance) P-C4' energy: -32.150 flat angles C4'-P-C4' energy: -33.132 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -49.151 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -602.127026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.127026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.295761 (E_RNA) where: Base-Base interactions energy: -436.974 where: short stacking energy: -168.171 Base-Backbone interact. energy: -0.001 local terms energy: -165.320857 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -30.640 flat angles C4'-P-C4' energy: -31.527 flat angles P-C4'-P energy: -25.357 tors. eta vs tors. theta energy: -52.917 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -584.040464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.040464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.407310 (E_RNA) where: Base-Base interactions energy: -420.337 where: short stacking energy: -163.018 Base-Backbone interact. energy: -0.001 local terms energy: -164.239619 where: bonds (distance) C4'-P energy: -24.651 bonds (distance) P-C4' energy: -30.489 flat angles C4'-P-C4' energy: -32.329 flat angles P-C4'-P energy: -26.964 tors. eta vs tors. theta energy: -49.806 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -576.414701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.414701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.521752 (E_RNA) where: Base-Base interactions energy: -416.912 where: short stacking energy: -158.351 Base-Backbone interact. energy: -0.008 local terms energy: -159.601824 where: bonds (distance) C4'-P energy: -28.148 bonds (distance) P-C4' energy: -27.204 flat angles C4'-P-C4' energy: -29.960 flat angles P-C4'-P energy: -24.295 tors. eta vs tors. theta energy: -49.996 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: 2 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -565.647156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.647156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.882432 (E_RNA) where: Base-Base interactions energy: -419.358 where: short stacking energy: -157.518 Base-Backbone interact. energy: -0.530 local terms energy: -145.994816 where: bonds (distance) C4'-P energy: -19.412 bonds (distance) P-C4' energy: -24.622 flat angles C4'-P-C4' energy: -28.703 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -50.554 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -533.474375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.474375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.735444 (E_RNA) where: Base-Base interactions energy: -402.940 where: short stacking energy: -148.301 Base-Backbone interact. energy: -0.719 local terms energy: -130.076781 where: bonds (distance) C4'-P energy: -15.244 bonds (distance) P-C4' energy: -28.352 flat angles C4'-P-C4' energy: -28.192 flat angles P-C4'-P energy: -19.808 tors. eta vs tors. theta energy: -38.480 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: 7, replica: 1 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -527.492731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.492731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.982502 (E_RNA) where: Base-Base interactions energy: -386.051 where: short stacking energy: -137.759 Base-Backbone interact. energy: 1.159 local terms energy: -143.090492 where: bonds (distance) C4'-P energy: -23.325 bonds (distance) P-C4' energy: -26.225 flat angles C4'-P-C4' energy: -29.678 flat angles P-C4'-P energy: -21.422 tors. eta vs tors. theta energy: -42.440 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -470.201918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.201918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.959277 (E_RNA) where: Base-Base interactions energy: -350.818 where: short stacking energy: -132.306 Base-Backbone interact. energy: 1.462 local terms energy: -125.829069 where: bonds (distance) C4'-P energy: -28.471 bonds (distance) P-C4' energy: -26.994 flat angles C4'-P-C4' energy: -20.598 flat angles P-C4'-P energy: -15.397 tors. eta vs tors. theta energy: -34.369 Dist. restrs. and SS energy: 3.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.226 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -508.097684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.097684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.591054 (E_RNA) where: Base-Base interactions energy: -376.913 where: short stacking energy: -135.070 Base-Backbone interact. energy: -0.303 local terms energy: -133.375707 where: bonds (distance) C4'-P energy: -20.803 bonds (distance) P-C4' energy: -26.357 flat angles C4'-P-C4' energy: -24.868 flat angles P-C4'-P energy: -25.485 tors. eta vs tors. theta energy: -35.862 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: 10, replica: 7 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -463.354610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.354610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.211111 (E_RNA) where: Base-Base interactions energy: -345.257 where: short stacking energy: -123.561 Base-Backbone interact. energy: 0.216 local terms energy: -121.170726 where: bonds (distance) C4'-P energy: -20.509 bonds (distance) P-C4' energy: -15.916 flat angles C4'-P-C4' energy: -23.820 flat angles P-C4'-P energy: -21.879 tors. eta vs tors. theta energy: -39.047 Dist. restrs. and SS energy: 2.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -610.933532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.933532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.396092 (E_RNA) where: Base-Base interactions energy: -445.865 where: short stacking energy: -165.886 Base-Backbone interact. energy: -0.001 local terms energy: -165.530141 where: bonds (distance) C4'-P energy: -29.063 bonds (distance) P-C4' energy: -28.697 flat angles C4'-P-C4' energy: -32.615 flat angles P-C4'-P energy: -24.417 tors. eta vs tors. theta energy: -50.738 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: 4 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -601.378252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.378252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.730327 (E_RNA) where: Base-Base interactions energy: -434.554 where: short stacking energy: -167.858 Base-Backbone interact. energy: -0.001 local terms energy: -167.175840 where: bonds (distance) C4'-P energy: -27.317 bonds (distance) P-C4' energy: -29.876 flat angles C4'-P-C4' energy: -32.678 flat angles P-C4'-P energy: -26.405 tors. eta vs tors. theta energy: -50.899 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -585.707474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.707474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.789657 (E_RNA) where: Base-Base interactions energy: -429.744 where: short stacking energy: -159.938 Base-Backbone interact. energy: -0.001 local terms energy: -156.044789 where: bonds (distance) C4'-P energy: -23.472 bonds (distance) P-C4' energy: -23.288 flat angles C4'-P-C4' energy: -34.837 flat angles P-C4'-P energy: -22.840 tors. eta vs tors. theta energy: -51.608 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: 5 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -584.196664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.196664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.268215 (E_RNA) where: Base-Base interactions energy: -425.189 where: short stacking energy: -158.019 Base-Backbone interact. energy: -0.003 local terms energy: -159.167317 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -28.265 flat angles C4'-P-C4' energy: -33.258 flat angles P-C4'-P energy: -26.784 tors. eta vs tors. theta energy: -46.489 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -560.319224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.319224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.624295 (E_RNA) where: Base-Base interactions energy: -409.230 where: short stacking energy: -152.060 Base-Backbone interact. energy: -0.017 local terms energy: -151.377184 where: bonds (distance) C4'-P energy: -26.103 bonds (distance) P-C4' energy: -27.566 flat angles C4'-P-C4' energy: -33.378 flat angles P-C4'-P energy: -15.470 tors. eta vs tors. theta energy: -48.860 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -524.996589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.996589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.048981 (E_RNA) where: Base-Base interactions energy: -394.266 where: short stacking energy: -141.097 Base-Backbone interact. energy: -1.938 local terms energy: -129.845276 where: bonds (distance) C4'-P energy: -20.053 bonds (distance) P-C4' energy: -21.082 flat angles C4'-P-C4' energy: -30.404 flat angles P-C4'-P energy: -18.419 tors. eta vs tors. theta energy: -39.887 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -532.999191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.999191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.690818 (E_RNA) where: Base-Base interactions energy: -388.162 where: short stacking energy: -146.849 Base-Backbone interact. energy: 2.813 local terms energy: -148.342753 where: bonds (distance) C4'-P energy: -24.826 bonds (distance) P-C4' energy: -30.233 flat angles C4'-P-C4' energy: -30.869 flat angles P-C4'-P energy: -20.687 tors. eta vs tors. theta energy: -41.727 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -467.587391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.587391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.022858 (E_RNA) where: Base-Base interactions energy: -355.477 where: short stacking energy: -125.853 Base-Backbone interact. energy: -0.030 local terms energy: -114.515540 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -26.041 flat angles C4'-P-C4' energy: -18.227 flat angles P-C4'-P energy: -13.527 tors. eta vs tors. theta energy: -31.931 Dist. restrs. and SS energy: 2.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -510.234971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.234971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.267215 (E_RNA) where: Base-Base interactions energy: -382.228 where: short stacking energy: -130.312 Base-Backbone interact. energy: -0.001 local terms energy: -129.038197 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -24.097 flat angles C4'-P-C4' energy: -26.746 flat angles P-C4'-P energy: -17.762 tors. eta vs tors. theta energy: -34.828 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -456.154772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.154772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.200710 (E_RNA) where: Base-Base interactions energy: -357.334 where: short stacking energy: -141.950 Base-Backbone interact. energy: -0.072 local terms energy: -109.794765 where: bonds (distance) C4'-P energy: -26.324 bonds (distance) P-C4' energy: -5.257 flat angles C4'-P-C4' energy: -25.775 flat angles P-C4'-P energy: -10.673 tors. eta vs tors. theta energy: -41.765 Dist. restrs. and SS energy: 11.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -602.403676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.403676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.699238 (E_RNA) where: Base-Base interactions energy: -439.344 where: short stacking energy: -164.811 Base-Backbone interact. energy: 0.106 local terms energy: -163.462123 where: bonds (distance) C4'-P energy: -26.982 bonds (distance) P-C4' energy: -30.357 flat angles C4'-P-C4' energy: -29.042 flat angles P-C4'-P energy: -24.689 tors. eta vs tors. theta energy: -52.392 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -603.533716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.533716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.742643 (E_RNA) where: Base-Base interactions energy: -438.406 where: short stacking energy: -164.782 Base-Backbone interact. energy: -0.001 local terms energy: -165.405482 where: bonds (distance) C4'-P energy: -21.225 bonds (distance) P-C4' energy: -34.551 flat angles C4'-P-C4' energy: -34.150 flat angles P-C4'-P energy: -23.599 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: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -590.189041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.189041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.281449 (E_RNA) where: Base-Base interactions energy: -433.902 where: short stacking energy: -161.328 Base-Backbone interact. energy: 0.781 local terms energy: -157.160092 where: bonds (distance) C4'-P energy: -24.265 bonds (distance) P-C4' energy: -28.597 flat angles C4'-P-C4' energy: -33.128 flat angles P-C4'-P energy: -22.301 tors. eta vs tors. theta energy: -48.869 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -577.802359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.802359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.330686 (E_RNA) where: Base-Base interactions energy: -425.522 where: short stacking energy: -164.060 Base-Backbone interact. energy: -0.169 local terms energy: -152.639276 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -31.514 flat angles C4'-P-C4' energy: -29.519 flat angles P-C4'-P energy: -19.628 tors. eta vs tors. theta energy: -49.280 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -562.947297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.947297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.089459 (E_RNA) where: Base-Base interactions energy: -412.763 where: short stacking energy: -150.709 Base-Backbone interact. energy: -0.080 local terms energy: -150.246891 where: bonds (distance) C4'-P energy: -22.357 bonds (distance) P-C4' energy: -27.208 flat angles C4'-P-C4' energy: -29.855 flat angles P-C4'-P energy: -21.060 tors. eta vs tors. theta energy: -49.768 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -533.864371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.864371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.122647 (E_RNA) where: Base-Base interactions energy: -396.230 where: short stacking energy: -139.060 Base-Backbone interact. energy: -0.956 local terms energy: -136.937118 where: bonds (distance) C4'-P energy: -25.511 bonds (distance) P-C4' energy: -23.169 flat angles C4'-P-C4' energy: -29.988 flat angles P-C4'-P energy: -18.388 tors. eta vs tors. theta energy: -39.881 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: 1 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -529.415060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.415060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.523313 (E_RNA) where: Base-Base interactions energy: -405.473 where: short stacking energy: -149.830 Base-Backbone interact. energy: 1.108 local terms energy: -126.157732 where: bonds (distance) C4'-P energy: -12.020 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -29.920 flat angles P-C4'-P energy: -17.255 tors. eta vs tors. theta energy: -39.972 Dist. restrs. and SS energy: 1.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -519.419979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.419979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.596699 (E_RNA) where: Base-Base interactions energy: -398.781 where: short stacking energy: -140.382 Base-Backbone interact. energy: 2.714 local terms energy: -123.528993 where: bonds (distance) C4'-P energy: -18.868 bonds (distance) P-C4' energy: -22.599 flat angles C4'-P-C4' energy: -27.194 flat angles P-C4'-P energy: -15.538 tors. eta vs tors. theta energy: -39.330 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -475.577774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.577774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.099144 (E_RNA) where: Base-Base interactions energy: -359.570 where: short stacking energy: -135.299 Base-Backbone interact. energy: 2.205 local terms energy: -119.734104 where: bonds (distance) C4'-P energy: -16.102 bonds (distance) P-C4' energy: -26.710 flat angles C4'-P-C4' energy: -23.636 flat angles P-C4'-P energy: -16.788 tors. eta vs tors. theta energy: -36.498 Dist. restrs. and SS energy: 1.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -461.360949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.360949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.265104 (E_RNA) where: Base-Base interactions energy: -355.769 where: short stacking energy: -127.685 Base-Backbone interact. energy: -0.244 local terms energy: -106.251772 where: bonds (distance) C4'-P energy: -14.747 bonds (distance) P-C4' energy: -21.748 flat angles C4'-P-C4' energy: -20.410 flat angles P-C4'-P energy: -13.892 tors. eta vs tors. theta energy: -35.455 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -603.557255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.557255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.023847 (E_RNA) where: Base-Base interactions energy: -435.677 where: short stacking energy: -167.309 Base-Backbone interact. energy: -0.002 local terms energy: -168.344948 where: bonds (distance) C4'-P energy: -29.602 bonds (distance) P-C4' energy: -31.975 flat angles C4'-P-C4' energy: -29.191 flat angles P-C4'-P energy: -26.628 tors. eta vs tors. theta energy: -50.950 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: 90 Temperature: 0.950000 Total energy: -592.870469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.870469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.595376 (E_RNA) where: Base-Base interactions energy: -436.648 where: short stacking energy: -167.275 Base-Backbone interact. energy: -0.001 local terms energy: -156.946321 where: bonds (distance) C4'-P energy: -27.639 bonds (distance) P-C4' energy: -27.470 flat angles C4'-P-C4' energy: -27.575 flat angles P-C4'-P energy: -25.003 tors. eta vs tors. theta energy: -49.259 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: 3, replica: 4 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -586.905320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.905320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.060435 (E_RNA) where: Base-Base interactions energy: -424.900 where: short stacking energy: -157.673 Base-Backbone interact. energy: -0.124 local terms energy: -162.036304 where: bonds (distance) C4'-P energy: -30.445 bonds (distance) P-C4' energy: -32.565 flat angles C4'-P-C4' energy: -30.673 flat angles P-C4'-P energy: -17.880 tors. eta vs tors. theta energy: -50.473 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -579.097447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.097447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.222852 (E_RNA) where: Base-Base interactions energy: -427.109 where: short stacking energy: -164.386 Base-Backbone interact. energy: 0.043 local terms energy: -152.156197 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -28.491 flat angles C4'-P-C4' energy: -27.471 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -45.492 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -548.558230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.558230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.167525 (E_RNA) where: Base-Base interactions energy: -407.274 where: short stacking energy: -153.088 Base-Backbone interact. energy: 2.594 local terms energy: -144.691886 where: bonds (distance) C4'-P energy: -28.048 bonds (distance) P-C4' energy: -22.622 flat angles C4'-P-C4' energy: -31.624 flat angles P-C4'-P energy: -24.241 tors. eta vs tors. theta energy: -38.158 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -564.171015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.171015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.331656 (E_RNA) where: Base-Base interactions energy: -427.487 where: short stacking energy: -162.511 Base-Backbone interact. energy: -0.003 local terms energy: -136.842078 where: bonds (distance) C4'-P energy: -25.583 bonds (distance) P-C4' energy: -14.194 flat angles C4'-P-C4' energy: -29.226 flat angles P-C4'-P energy: -21.430 tors. eta vs tors. theta energy: -46.409 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -527.704306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.704306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.007459 (E_RNA) where: Base-Base interactions energy: -401.402 where: short stacking energy: -144.312 Base-Backbone interact. energy: -0.628 local terms energy: -126.976941 where: bonds (distance) C4'-P energy: -23.196 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -24.338 flat angles P-C4'-P energy: -15.467 tors. eta vs tors. theta energy: -38.989 Dist. restrs. and SS energy: 1.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -513.450102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.450102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.964004 (E_RNA) where: Base-Base interactions energy: -384.044 where: short stacking energy: -141.595 Base-Backbone interact. energy: 0.144 local terms energy: -133.063284 where: bonds (distance) C4'-P energy: -18.335 bonds (distance) P-C4' energy: -25.294 flat angles C4'-P-C4' energy: -29.263 flat angles P-C4'-P energy: -22.607 tors. eta vs tors. theta energy: -37.564 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: 9, replica: 7 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -466.300598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.300598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.274854 (E_RNA) where: Base-Base interactions energy: -353.693 where: short stacking energy: -130.838 Base-Backbone interact. energy: -0.096 local terms energy: -114.485120 where: bonds (distance) C4'-P energy: -21.121 bonds (distance) P-C4' energy: -13.775 flat angles C4'-P-C4' energy: -24.586 flat angles P-C4'-P energy: -18.899 tors. eta vs tors. theta energy: -36.105 Dist. restrs. and SS energy: 1.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -457.235649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.235649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.085258 (E_RNA) where: Base-Base interactions energy: -329.158 where: short stacking energy: -113.674 Base-Backbone interact. energy: 0.716 local terms energy: -131.643029 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -27.253 flat angles C4'-P-C4' energy: -22.438 flat angles P-C4'-P energy: -18.325 tors. eta vs tors. theta energy: -38.728 Dist. restrs. and SS energy: 2.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -595.288068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.288068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.328513 (E_RNA) where: Base-Base interactions energy: -438.115 where: short stacking energy: -171.493 Base-Backbone interact. energy: -0.041 local terms energy: -157.172180 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -26.051 flat angles C4'-P-C4' energy: -34.099 flat angles P-C4'-P energy: -22.446 tors. eta vs tors. theta energy: -50.494 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -603.003906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.003906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.253126 (E_RNA) where: Base-Base interactions energy: -445.110 where: short stacking energy: -168.848 Base-Backbone interact. energy: -0.000 local terms energy: -158.143209 where: bonds (distance) C4'-P energy: -23.362 bonds (distance) P-C4' energy: -26.976 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -24.903 tors. eta vs tors. theta energy: -50.752 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: 4 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -591.066182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.066182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.147348 (E_RNA) where: Base-Base interactions energy: -432.454 where: short stacking energy: -163.853 Base-Backbone interact. energy: -0.000 local terms energy: -158.692435 where: bonds (distance) C4'-P energy: -21.248 bonds (distance) P-C4' energy: -35.287 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -48.850 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: 2 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -557.000873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.000873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.383621 (E_RNA) where: Base-Base interactions energy: -412.065 where: short stacking energy: -161.695 Base-Backbone interact. energy: -0.016 local terms energy: -145.302842 where: bonds (distance) C4'-P energy: -28.862 bonds (distance) P-C4' energy: -23.250 flat angles C4'-P-C4' energy: -28.903 flat angles P-C4'-P energy: -18.011 tors. eta vs tors. theta energy: -46.276 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: 5, replica: 10 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -543.283546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.283546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.099677 (E_RNA) where: Base-Base interactions energy: -408.585 where: short stacking energy: -148.769 Base-Backbone interact. energy: 0.096 local terms energy: -135.610934 where: bonds (distance) C4'-P energy: -21.093 bonds (distance) P-C4' energy: -26.119 flat angles C4'-P-C4' energy: -33.003 flat angles P-C4'-P energy: -19.849 tors. eta vs tors. theta energy: -35.547 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: 5 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -565.100730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.100730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.442720 (E_RNA) where: Base-Base interactions energy: -423.322 where: short stacking energy: -165.025 Base-Backbone interact. energy: -0.003 local terms energy: -142.117785 where: bonds (distance) C4'-P energy: -27.173 bonds (distance) P-C4' energy: -20.383 flat angles C4'-P-C4' energy: -28.377 flat angles P-C4'-P energy: -21.952 tors. eta vs tors. theta energy: -44.232 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -533.869163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.869163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.899427 (E_RNA) where: Base-Base interactions energy: -401.783 where: short stacking energy: -143.743 Base-Backbone interact. energy: 2.409 local terms energy: -135.524828 where: bonds (distance) C4'-P energy: -32.222 bonds (distance) P-C4' energy: -17.291 flat angles C4'-P-C4' energy: -28.414 flat angles P-C4'-P energy: -16.704 tors. eta vs tors. theta energy: -40.893 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -493.443474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.443474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.309396 (E_RNA) where: Base-Base interactions energy: -388.840 where: short stacking energy: -144.055 Base-Backbone interact. energy: 0.519 local terms energy: -108.988374 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -6.977 flat angles C4'-P-C4' energy: -20.609 flat angles P-C4'-P energy: -19.007 tors. eta vs tors. theta energy: -39.029 Dist. restrs. and SS energy: 3.866 (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: 7 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -463.749953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.749953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.160001 (E_RNA) where: Base-Base interactions energy: -345.059 where: short stacking energy: -122.035 Base-Backbone interact. energy: -0.360 local terms energy: -125.740330 where: bonds (distance) C4'-P energy: -20.746 bonds (distance) P-C4' energy: -24.408 flat angles C4'-P-C4' energy: -29.714 flat angles P-C4'-P energy: -17.087 tors. eta vs tors. theta energy: -33.786 Dist. restrs. and SS energy: 7.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -438.828691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.828691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.059489 (E_RNA) where: Base-Base interactions energy: -340.107 where: short stacking energy: -125.654 Base-Backbone interact. energy: -0.122 local terms energy: -102.831298 where: bonds (distance) C4'-P energy: -17.130 bonds (distance) P-C4' energy: -24.280 flat angles C4'-P-C4' energy: -15.319 flat angles P-C4'-P energy: -13.647 tors. eta vs tors. theta energy: -32.454 Dist. restrs. and SS energy: 4.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -600.853359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.853359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.939201 (E_RNA) where: Base-Base interactions energy: -432.753 where: short stacking energy: -166.595 Base-Backbone interact. energy: -0.000 local terms energy: -168.185502 where: bonds (distance) C4'-P energy: -27.456 bonds (distance) P-C4' energy: -30.871 flat angles C4'-P-C4' energy: -33.596 flat angles P-C4'-P energy: -26.887 tors. eta vs tors. theta energy: -49.376 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: 3 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -584.872766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.872766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.145739 (E_RNA) where: Base-Base interactions energy: -429.772 where: short stacking energy: -164.972 Base-Backbone interact. energy: -0.003 local terms energy: -155.370244 where: bonds (distance) C4'-P energy: -24.244 bonds (distance) P-C4' energy: -29.721 flat angles C4'-P-C4' energy: -27.853 flat angles P-C4'-P energy: -27.588 tors. eta vs tors. theta energy: -45.964 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -587.982802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.982802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.184921 (E_RNA) where: Base-Base interactions energy: -427.410 where: short stacking energy: -158.685 Base-Backbone interact. energy: -0.002 local terms energy: -160.772988 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -26.567 flat angles C4'-P-C4' energy: -33.229 flat angles P-C4'-P energy: -26.208 tors. eta vs tors. theta energy: -51.279 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -573.092523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.092523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.402405 (E_RNA) where: Base-Base interactions energy: -421.627 where: short stacking energy: -159.173 Base-Backbone interact. energy: -0.045 local terms energy: -151.730329 where: bonds (distance) C4'-P energy: -22.918 bonds (distance) P-C4' energy: -24.501 flat angles C4'-P-C4' energy: -32.188 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -48.059 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -542.269565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.269565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.487186 (E_RNA) where: Base-Base interactions energy: -410.811 where: short stacking energy: -147.722 Base-Backbone interact. energy: -0.780 local terms energy: -130.896850 where: bonds (distance) C4'-P energy: -23.234 bonds (distance) P-C4' energy: -24.394 flat angles C4'-P-C4' energy: -23.957 flat angles P-C4'-P energy: -18.691 tors. eta vs tors. theta energy: -40.621 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -563.593056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.593056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.888672 (E_RNA) where: Base-Base interactions energy: -412.973 where: short stacking energy: -155.850 Base-Backbone interact. energy: -0.002 local terms energy: -150.934177 where: bonds (distance) C4'-P energy: -24.573 bonds (distance) P-C4' energy: -20.406 flat angles C4'-P-C4' energy: -33.181 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -51.536 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -530.593088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.593088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.759860 (E_RNA) where: Base-Base interactions energy: -386.263 where: short stacking energy: -134.614 Base-Backbone interact. energy: -1.516 local terms energy: -143.981269 where: bonds (distance) C4'-P energy: -25.665 bonds (distance) P-C4' energy: -28.304 flat angles C4'-P-C4' energy: -28.453 flat angles P-C4'-P energy: -21.867 tors. eta vs tors. theta energy: -39.693 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -507.918506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.918506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.262985 (E_RNA) where: Base-Base interactions energy: -391.546 where: short stacking energy: -141.605 Base-Backbone interact. energy: 0.288 local terms energy: -120.004855 where: bonds (distance) C4'-P energy: -20.719 bonds (distance) P-C4' energy: -18.627 flat angles C4'-P-C4' energy: -28.074 flat angles P-C4'-P energy: -15.675 tors. eta vs tors. theta energy: -36.910 Dist. restrs. and SS energy: 3.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -464.856535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.856535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.052345 (E_RNA) where: Base-Base interactions energy: -356.672 where: short stacking energy: -129.742 Base-Backbone interact. energy: -0.934 local terms energy: -110.446018 where: bonds (distance) C4'-P energy: -17.931 bonds (distance) P-C4' energy: -24.179 flat angles C4'-P-C4' energy: -14.235 flat angles P-C4'-P energy: -18.230 tors. eta vs tors. theta energy: -35.870 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: 10, replica: 6 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -452.600819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.600819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.473541 (E_RNA) where: Base-Base interactions energy: -337.187 where: short stacking energy: -125.860 Base-Backbone interact. energy: -0.114 local terms energy: -118.172166 where: bonds (distance) C4'-P energy: -12.831 bonds (distance) P-C4' energy: -32.692 flat angles C4'-P-C4' energy: -22.482 flat angles P-C4'-P energy: -14.248 tors. eta vs tors. theta energy: -35.919 Dist. restrs. and SS energy: 2.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -599.810004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.810004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.995526 (E_RNA) where: Base-Base interactions energy: -440.304 where: short stacking energy: -164.170 Base-Backbone interact. energy: -0.000 local terms energy: -159.691454 where: bonds (distance) C4'-P energy: -23.822 bonds (distance) P-C4' energy: -32.405 flat angles C4'-P-C4' energy: -29.073 flat angles P-C4'-P energy: -24.945 tors. eta vs tors. theta energy: -49.446 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: 4 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -599.904382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.904382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.055539 (E_RNA) where: Base-Base interactions energy: -438.163 where: short stacking energy: -165.139 Base-Backbone interact. energy: -0.000 local terms energy: -161.892577 where: bonds (distance) C4'-P energy: -25.169 bonds (distance) P-C4' energy: -32.707 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: -49.527 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: 3 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -576.145678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.145678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.613973 (E_RNA) where: Base-Base interactions energy: -422.190 where: short stacking energy: -162.328 Base-Backbone interact. energy: 0.259 local terms energy: -154.682980 where: bonds (distance) C4'-P energy: -28.408 bonds (distance) P-C4' energy: -30.598 flat angles C4'-P-C4' energy: -32.113 flat angles P-C4'-P energy: -14.705 tors. eta vs tors. theta energy: -48.859 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -568.700362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.700362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.812122 (E_RNA) where: Base-Base interactions energy: -415.554 where: short stacking energy: -155.910 Base-Backbone interact. energy: -0.041 local terms energy: -153.216391 where: bonds (distance) C4'-P energy: -28.724 bonds (distance) P-C4' energy: -21.500 flat angles C4'-P-C4' energy: -34.011 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: -48.663 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: 10 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -535.903527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.903527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.416134 (E_RNA) where: Base-Base interactions energy: -390.538 where: short stacking energy: -144.123 Base-Backbone interact. energy: 2.325 local terms energy: -150.424008 where: bonds (distance) C4'-P energy: -30.127 bonds (distance) P-C4' energy: -31.567 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -17.536 tors. eta vs tors. theta energy: -40.334 Dist. restrs. and SS energy: 1.513 (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: 1 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -529.318753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.318753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.637152 (E_RNA) where: Base-Base interactions energy: -398.439 where: short stacking energy: -140.873 Base-Backbone interact. energy: 0.347 local terms energy: -131.545379 where: bonds (distance) C4'-P energy: -18.850 bonds (distance) P-C4' energy: -26.955 flat angles C4'-P-C4' energy: -25.033 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -36.575 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -558.932764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.932764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.130576 (E_RNA) where: Base-Base interactions energy: -424.190 where: short stacking energy: -158.387 Base-Backbone interact. energy: -0.002 local terms energy: -135.062170 where: bonds (distance) C4'-P energy: -18.816 bonds (distance) P-C4' energy: -17.104 flat angles C4'-P-C4' energy: -31.143 flat angles P-C4'-P energy: -20.518 tors. eta vs tors. theta energy: -47.480 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -524.571112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.571112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.801420 (E_RNA) where: Base-Base interactions energy: -386.661 where: short stacking energy: -145.542 Base-Backbone interact. energy: 1.461 local terms energy: -139.601206 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -27.256 flat angles C4'-P-C4' energy: -32.537 flat angles P-C4'-P energy: -17.052 tors. eta vs tors. theta energy: -38.393 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -465.482182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.482182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.932357 (E_RNA) where: Base-Base interactions energy: -355.469 where: short stacking energy: -133.227 Base-Backbone interact. energy: -0.415 local terms energy: -114.048326 where: bonds (distance) C4'-P energy: -23.298 bonds (distance) P-C4' energy: -21.072 flat angles C4'-P-C4' energy: -19.545 flat angles P-C4'-P energy: -15.773 tors. eta vs tors. theta energy: -34.361 Dist. restrs. and SS energy: 4.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -456.333503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.333503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.354253 (E_RNA) where: Base-Base interactions energy: -347.012 where: short stacking energy: -123.849 Base-Backbone interact. energy: -0.416 local terms energy: -111.925936 where: bonds (distance) C4'-P energy: -20.431 bonds (distance) P-C4' energy: -22.426 flat angles C4'-P-C4' energy: -17.418 flat angles P-C4'-P energy: -20.681 tors. eta vs tors. theta energy: -30.970 Dist. restrs. and SS energy: 3.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -610.193346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.193346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.214887 (E_RNA) where: Base-Base interactions energy: -441.112 where: short stacking energy: -165.214 Base-Backbone interact. energy: -0.042 local terms energy: -169.061096 where: bonds (distance) C4'-P energy: -28.710 bonds (distance) P-C4' energy: -31.655 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -26.246 tors. eta vs tors. theta energy: -52.225 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -587.288580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.288580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.345492 (E_RNA) where: Base-Base interactions energy: -432.114 where: short stacking energy: -164.797 Base-Backbone interact. energy: -0.002 local terms energy: -155.431092 where: bonds (distance) C4'-P energy: -24.518 bonds (distance) P-C4' energy: -24.373 flat angles C4'-P-C4' energy: -32.567 flat angles P-C4'-P energy: -23.560 tors. eta vs tors. theta energy: -50.413 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -583.860081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.860081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.024277 (E_RNA) where: Base-Base interactions energy: -429.169 where: short stacking energy: -161.031 Base-Backbone interact. energy: -0.578 local terms energy: -154.277505 where: bonds (distance) C4'-P energy: -26.509 bonds (distance) P-C4' energy: -31.805 flat angles C4'-P-C4' energy: -27.753 flat angles P-C4'-P energy: -20.281 tors. eta vs tors. theta energy: -47.930 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: 2 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -581.724298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.724298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.773466 (E_RNA) where: Base-Base interactions energy: -429.865 where: short stacking energy: -163.375 Base-Backbone interact. energy: -0.003 local terms energy: -152.319655 where: bonds (distance) C4'-P energy: -29.825 bonds (distance) P-C4' energy: -20.098 flat angles C4'-P-C4' energy: -29.937 flat angles P-C4'-P energy: -24.655 tors. eta vs tors. theta energy: -47.804 Dist. restrs. and SS energy: 0.049 (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: 1 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -536.547716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.547716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.983252 (E_RNA) where: Base-Base interactions energy: -392.087 where: short stacking energy: -147.389 Base-Backbone interact. energy: 1.217 local terms energy: -147.112814 where: bonds (distance) C4'-P energy: -25.882 bonds (distance) P-C4' energy: -30.039 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -22.628 tors. eta vs tors. theta energy: -37.090 Dist. restrs. and SS energy: 1.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -534.829898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.829898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.583650 (E_RNA) where: Base-Base interactions energy: -398.054 where: short stacking energy: -142.914 Base-Backbone interact. energy: 0.631 local terms energy: -138.160959 where: bonds (distance) C4'-P energy: -21.126 bonds (distance) P-C4' energy: -22.461 flat angles C4'-P-C4' energy: -33.746 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -37.619 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: 7, replica: 5 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -564.934657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.934657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.630235 (E_RNA) where: Base-Base interactions energy: -413.366 where: short stacking energy: -161.530 Base-Backbone interact. energy: -0.290 local terms energy: -152.305525 where: bonds (distance) C4'-P energy: -26.594 bonds (distance) P-C4' energy: -27.200 flat angles C4'-P-C4' energy: -28.719 flat angles P-C4'-P energy: -19.769 tors. eta vs tors. theta energy: -50.024 Dist. restrs. and SS energy: 0.696 (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: 9 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -524.467719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.467719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.480619 (E_RNA) where: Base-Base interactions energy: -390.038 where: short stacking energy: -147.786 Base-Backbone interact. energy: 1.501 local terms energy: -136.944102 where: bonds (distance) C4'-P energy: -19.426 bonds (distance) P-C4' energy: -22.476 flat angles C4'-P-C4' energy: -32.721 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -40.648 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -453.504950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.504950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.368994 (E_RNA) where: Base-Base interactions energy: -336.934 where: short stacking energy: -130.045 Base-Backbone interact. energy: -0.880 local terms energy: -122.554157 where: bonds (distance) C4'-P energy: -20.296 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -22.638 flat angles P-C4'-P energy: -16.814 tors. eta vs tors. theta energy: -37.310 Dist. restrs. and SS energy: 6.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -442.909487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.909487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.090593 (E_RNA) where: Base-Base interactions energy: -331.630 where: short stacking energy: -128.711 Base-Backbone interact. energy: -0.641 local terms energy: -118.819637 where: bonds (distance) C4'-P energy: -21.952 bonds (distance) P-C4' energy: -19.534 flat angles C4'-P-C4' energy: -26.817 flat angles P-C4'-P energy: -15.948 tors. eta vs tors. theta energy: -34.568 Dist. restrs. and SS energy: 8.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -615.837870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.837870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.017948 (E_RNA) where: Base-Base interactions energy: -450.573 where: short stacking energy: -170.036 Base-Backbone interact. energy: -0.001 local terms energy: -165.535817 where: bonds (distance) C4'-P energy: -26.813 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -34.402 flat angles P-C4'-P energy: -24.969 tors. eta vs tors. theta energy: -51.221 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -589.668804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.668804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.782629 (E_RNA) where: Base-Base interactions energy: -426.160 where: short stacking energy: -162.167 Base-Backbone interact. energy: -0.001 local terms energy: -163.861205 where: bonds (distance) C4'-P energy: -28.652 bonds (distance) P-C4' energy: -25.574 flat angles C4'-P-C4' energy: -34.419 flat angles P-C4'-P energy: -25.754 tors. eta vs tors. theta energy: -49.463 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -582.100037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.100037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.503017 (E_RNA) where: Base-Base interactions energy: -429.741 where: short stacking energy: -162.028 Base-Backbone interact. energy: -0.000 local terms energy: -152.761784 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -22.650 flat angles C4'-P-C4' energy: -33.545 flat angles P-C4'-P energy: -23.586 tors. eta vs tors. theta energy: -50.638 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: 2 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -569.657442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.657442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.892328 (E_RNA) where: Base-Base interactions energy: -426.196 where: short stacking energy: -163.184 Base-Backbone interact. energy: -0.239 local terms energy: -144.764840 where: bonds (distance) C4'-P energy: -19.753 bonds (distance) P-C4' energy: -30.374 flat angles C4'-P-C4' energy: -25.925 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -47.467 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.307 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -549.740668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.740668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.933896 (E_RNA) where: Base-Base interactions energy: -419.298 where: short stacking energy: -153.596 Base-Backbone interact. energy: 3.363 local terms energy: -133.999052 where: bonds (distance) C4'-P energy: -27.783 bonds (distance) P-C4' energy: -18.372 flat angles C4'-P-C4' energy: -29.229 flat angles P-C4'-P energy: -21.160 tors. eta vs tors. theta energy: -37.455 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -572.771065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.771065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.348575 (E_RNA) where: Base-Base interactions energy: -420.493 where: short stacking energy: -160.306 Base-Backbone interact. energy: -0.002 local terms energy: -153.225694 where: bonds (distance) C4'-P energy: -29.571 bonds (distance) P-C4' energy: -26.754 flat angles C4'-P-C4' energy: -29.364 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -46.240 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -520.428363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.428363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.266834 (E_RNA) where: Base-Base interactions energy: -394.778 where: short stacking energy: -146.962 Base-Backbone interact. energy: 2.098 local terms energy: -128.586704 where: bonds (distance) C4'-P energy: -25.788 bonds (distance) P-C4' energy: -21.467 flat angles C4'-P-C4' energy: -27.976 flat angles P-C4'-P energy: -13.615 tors. eta vs tors. theta energy: -39.742 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -519.841201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.841201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.462580 (E_RNA) where: Base-Base interactions energy: -395.373 where: short stacking energy: -142.469 Base-Backbone interact. energy: -0.264 local terms energy: -125.794359 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -21.284 flat angles C4'-P-C4' energy: -26.652 flat angles P-C4'-P energy: -17.368 tors. eta vs tors. theta energy: -36.844 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.969 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -472.097053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.097053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.084597 (E_RNA) where: Base-Base interactions energy: -366.700 where: short stacking energy: -138.955 Base-Backbone interact. energy: -0.358 local terms energy: -108.026934 where: bonds (distance) C4'-P energy: -19.604 bonds (distance) P-C4' energy: -23.848 flat angles C4'-P-C4' energy: -17.946 flat angles P-C4'-P energy: -12.972 tors. eta vs tors. theta energy: -33.657 Dist. restrs. and SS energy: 2.988 (S_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: 95 Temperature: 1.350000 Total energy: -434.435557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.435557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.961111 (E_RNA) where: Base-Base interactions energy: -319.880 where: short stacking energy: -117.217 Base-Backbone interact. energy: -0.781 local terms energy: -125.299690 where: bonds (distance) C4'-P energy: -26.786 bonds (distance) P-C4' energy: -23.410 flat angles C4'-P-C4' energy: -24.452 flat angles P-C4'-P energy: -13.866 tors. eta vs tors. theta energy: -36.786 Dist. restrs. and SS energy: 11.526 (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: 8 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -594.668783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.668783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.855388 (E_RNA) where: Base-Base interactions energy: -432.997 where: short stacking energy: -167.526 Base-Backbone interact. energy: -0.033 local terms energy: -162.415782 where: bonds (distance) C4'-P energy: -29.989 bonds (distance) P-C4' energy: -25.360 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -24.982 tors. eta vs tors. theta energy: -50.514 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.590 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -600.782960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.782960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.143664 (E_RNA) where: Base-Base interactions energy: -432.983 where: short stacking energy: -165.110 Base-Backbone interact. energy: -0.001 local terms energy: -168.159436 where: bonds (distance) C4'-P energy: -34.353 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -32.555 flat angles P-C4'-P energy: -25.206 tors. eta vs tors. theta energy: -51.172 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -585.461411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.461411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.520382 (E_RNA) where: Base-Base interactions energy: -427.066 where: short stacking energy: -161.080 Base-Backbone interact. energy: -0.123 local terms energy: -158.331068 where: bonds (distance) C4'-P energy: -25.764 bonds (distance) P-C4' energy: -31.346 flat angles C4'-P-C4' energy: -27.047 flat angles P-C4'-P energy: -24.413 tors. eta vs tors. theta energy: -49.761 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: 2 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -588.433809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.433809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.559443 (E_RNA) where: Base-Base interactions energy: -424.629 where: short stacking energy: -161.477 Base-Backbone interact. energy: -0.002 local terms energy: -163.928787 where: bonds (distance) C4'-P energy: -25.747 bonds (distance) P-C4' energy: -26.878 flat angles C4'-P-C4' energy: -33.991 flat angles P-C4'-P energy: -25.987 tors. eta vs tors. theta energy: -51.325 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -572.697550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.697550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.851854 (E_RNA) where: Base-Base interactions energy: -437.279 where: short stacking energy: -169.212 Base-Backbone interact. energy: -0.009 local terms energy: -135.954588 where: bonds (distance) C4'-P energy: -12.524 bonds (distance) P-C4' energy: -21.981 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -20.233 tors. eta vs tors. theta energy: -49.758 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -527.027107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.027107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.776958 (E_RNA) where: Base-Base interactions energy: -385.991 where: short stacking energy: -149.779 Base-Backbone interact. energy: 0.480 local terms energy: -146.265363 where: bonds (distance) C4'-P energy: -28.511 bonds (distance) P-C4' energy: -27.395 flat angles C4'-P-C4' energy: -27.728 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -39.990 Dist. restrs. and SS energy: 4.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -542.096163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.096163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.736404 (E_RNA) where: Base-Base interactions energy: -411.946 where: short stacking energy: -150.163 Base-Backbone interact. energy: -0.582 local terms energy: -131.863557 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -27.901 flat angles C4'-P-C4' energy: -23.092 flat angles P-C4'-P energy: -19.459 tors. eta vs tors. theta energy: -38.045 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.655 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -519.101952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.101952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.542117 (E_RNA) where: Base-Base interactions energy: -387.904 where: short stacking energy: -141.645 Base-Backbone interact. energy: 0.864 local terms energy: -133.501547 where: bonds (distance) C4'-P energy: -25.089 bonds (distance) P-C4' energy: -27.884 flat angles C4'-P-C4' energy: -25.497 flat angles P-C4'-P energy: -17.171 tors. eta vs tors. theta energy: -37.861 Dist. restrs. and SS energy: 1.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -441.135714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.135714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.254361 (E_RNA) where: Base-Base interactions energy: -331.775 where: short stacking energy: -127.134 Base-Backbone interact. energy: -1.023 local terms energy: -122.455728 where: bonds (distance) C4'-P energy: -23.586 bonds (distance) P-C4' energy: -23.337 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -17.015 tors. eta vs tors. theta energy: -27.826 Dist. restrs. and SS energy: 14.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -471.056190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.056190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.477360 (E_RNA) where: Base-Base interactions energy: -339.552 where: short stacking energy: -121.208 Base-Backbone interact. energy: -0.968 local terms energy: -133.958253 where: bonds (distance) C4'-P energy: -27.298 bonds (distance) P-C4' energy: -26.384 flat angles C4'-P-C4' energy: -26.399 flat angles P-C4'-P energy: -17.931 tors. eta vs tors. theta energy: -35.947 Dist. restrs. and SS energy: 3.421 (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: 97 Temperature: 0.900000 Total energy: -605.533483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.533483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.706678 (E_RNA) where: Base-Base interactions energy: -438.199 where: short stacking energy: -169.702 Base-Backbone interact. energy: -0.006 local terms energy: -167.501960 where: bonds (distance) C4'-P energy: -31.518 bonds (distance) P-C4' energy: -29.655 flat angles C4'-P-C4' energy: -34.046 flat angles P-C4'-P energy: -24.861 tors. eta vs tors. theta energy: -47.421 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: 4 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -600.046432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.046432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.174137 (E_RNA) where: Base-Base interactions energy: -435.758 where: short stacking energy: -164.979 Base-Backbone interact. energy: -0.001 local terms energy: -164.414761 where: bonds (distance) C4'-P energy: -28.735 bonds (distance) P-C4' energy: -28.851 flat angles C4'-P-C4' energy: -30.666 flat angles P-C4'-P energy: -25.444 tors. eta vs tors. theta energy: -50.719 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -586.781420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.781420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.048515 (E_RNA) where: Base-Base interactions energy: -438.316 where: short stacking energy: -167.568 Base-Backbone interact. energy: -0.043 local terms energy: -148.805630 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -20.878 flat angles C4'-P-C4' energy: -29.495 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -50.023 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -584.237748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.237748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.601619 (E_RNA) where: Base-Base interactions energy: -425.450 where: short stacking energy: -158.153 Base-Backbone interact. energy: -0.007 local terms energy: -159.144450 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -26.624 flat angles C4'-P-C4' energy: -35.480 flat angles P-C4'-P energy: -24.373 tors. eta vs tors. theta energy: -49.911 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -574.567954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.567954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.069629 (E_RNA) where: Base-Base interactions energy: -427.327 where: short stacking energy: -160.441 Base-Backbone interact. energy: -0.006 local terms energy: -147.736376 where: bonds (distance) C4'-P energy: -13.414 bonds (distance) P-C4' energy: -30.005 flat angles C4'-P-C4' energy: -31.396 flat angles P-C4'-P energy: -26.903 tors. eta vs tors. theta energy: -46.018 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: 9 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -535.946867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.946867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.743837 (E_RNA) where: Base-Base interactions energy: -393.358 where: short stacking energy: -145.362 Base-Backbone interact. energy: -1.504 local terms energy: -141.997546 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -28.243 flat angles P-C4'-P energy: -25.375 tors. eta vs tors. theta energy: -37.574 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -532.328710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.328710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.979807 (E_RNA) where: Base-Base interactions energy: -404.432 where: short stacking energy: -145.104 Base-Backbone interact. energy: 3.683 local terms energy: -132.230275 where: bonds (distance) C4'-P energy: -19.257 bonds (distance) P-C4' energy: -19.908 flat angles C4'-P-C4' energy: -29.823 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: -40.535 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: 10 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -504.295706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.295706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.827588 (E_RNA) where: Base-Base interactions energy: -372.924 where: short stacking energy: -133.219 Base-Backbone interact. energy: 2.618 local terms energy: -136.521057 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -20.540 flat angles C4'-P-C4' energy: -33.198 flat angles P-C4'-P energy: -17.210 tors. eta vs tors. theta energy: -38.598 Dist. restrs. and SS energy: 2.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -444.551097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.551097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.702196 (E_RNA) where: Base-Base interactions energy: -344.496 where: short stacking energy: -123.359 Base-Backbone interact. energy: -1.076 local terms energy: -106.130303 where: bonds (distance) C4'-P energy: -20.422 bonds (distance) P-C4' energy: -17.630 flat angles C4'-P-C4' energy: -19.261 flat angles P-C4'-P energy: -14.479 tors. eta vs tors. theta energy: -34.339 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: 10, replica: 7 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -464.903181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.903181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.102508 (E_RNA) where: Base-Base interactions energy: -345.887 where: short stacking energy: -123.882 Base-Backbone interact. energy: 1.015 local terms energy: -125.230180 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -24.152 flat angles C4'-P-C4' energy: -28.082 flat angles P-C4'-P energy: -14.799 tors. eta vs tors. theta energy: -30.825 Dist. restrs. and SS energy: 5.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -601.080691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.080691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.249190 (E_RNA) where: Base-Base interactions energy: -440.545 where: short stacking energy: -168.726 Base-Backbone interact. energy: -0.051 local terms energy: -161.074929 where: bonds (distance) C4'-P energy: -20.080 bonds (distance) P-C4' energy: -32.120 flat angles C4'-P-C4' energy: -33.541 flat angles P-C4'-P energy: -25.342 tors. eta vs tors. theta energy: -49.993 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -603.823029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.823029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.125196 (E_RNA) where: Base-Base interactions energy: -438.424 where: short stacking energy: -167.114 Base-Backbone interact. energy: -0.000 local terms energy: -165.700936 where: bonds (distance) C4'-P energy: -28.532 bonds (distance) P-C4' energy: -29.257 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -25.434 tors. eta vs tors. theta energy: -50.971 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: 3 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -594.333184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.333184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.700100 (E_RNA) where: Base-Base interactions energy: -437.389 where: short stacking energy: -169.202 Base-Backbone interact. energy: -0.043 local terms energy: -157.268474 where: bonds (distance) C4'-P energy: -19.522 bonds (distance) P-C4' energy: -31.939 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -51.799 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: 98 Temperature: 1.050000 Total energy: -579.920510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.920510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.212934 (E_RNA) where: Base-Base interactions energy: -419.639 where: short stacking energy: -164.130 Base-Backbone interact. energy: -0.003 local terms energy: -160.571629 where: bonds (distance) C4'-P energy: -28.595 bonds (distance) P-C4' energy: -27.647 flat angles C4'-P-C4' energy: -30.321 flat angles P-C4'-P energy: -23.606 tors. eta vs tors. theta energy: -50.403 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -575.814507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.814507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.888133 (E_RNA) where: Base-Base interactions energy: -416.983 where: short stacking energy: -160.191 Base-Backbone interact. energy: -0.002 local terms energy: -158.902356 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -26.460 flat angles C4'-P-C4' energy: -36.182 flat angles P-C4'-P energy: -19.466 tors. eta vs tors. theta energy: -51.819 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -533.762137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.762137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.686988 (E_RNA) where: Base-Base interactions energy: -398.419 where: short stacking energy: -139.079 Base-Backbone interact. energy: -0.421 local terms energy: -135.846919 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -30.437 flat angles C4'-P-C4' energy: -26.163 flat angles P-C4'-P energy: -19.874 tors. eta vs tors. theta energy: -36.305 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: 7, replica: 10 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -524.641173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.641173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.841387 (E_RNA) where: Base-Base interactions energy: -388.791 where: short stacking energy: -139.506 Base-Backbone interact. energy: 0.090 local terms energy: -137.140172 where: bonds (distance) C4'-P energy: -20.509 bonds (distance) P-C4' energy: -23.823 flat angles C4'-P-C4' energy: -26.910 flat angles P-C4'-P energy: -25.355 tors. eta vs tors. theta energy: -40.543 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: 8, replica: 1 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -531.168173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.168173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.618474 (E_RNA) where: Base-Base interactions energy: -394.325 where: short stacking energy: -142.666 Base-Backbone interact. energy: 2.674 local terms energy: -139.966546 where: bonds (distance) C4'-P energy: -14.644 bonds (distance) P-C4' energy: -27.766 flat angles C4'-P-C4' energy: -32.072 flat angles P-C4'-P energy: -22.972 tors. eta vs tors. theta energy: -42.513 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -476.850109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.850109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.970705 (E_RNA) where: Base-Base interactions energy: -357.596 where: short stacking energy: -131.313 Base-Backbone interact. energy: -0.087 local terms energy: -122.287285 where: bonds (distance) C4'-P energy: -26.306 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -25.062 flat angles P-C4'-P energy: -12.072 tors. eta vs tors. theta energy: -33.442 Dist. restrs. and SS energy: 3.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -438.283370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.283370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.534837 (E_RNA) where: Base-Base interactions energy: -324.739 where: short stacking energy: -127.826 Base-Backbone interact. energy: 3.839 local terms energy: -125.634984 where: bonds (distance) C4'-P energy: -19.604 bonds (distance) P-C4' energy: -26.164 flat angles C4'-P-C4' energy: -28.343 flat angles P-C4'-P energy: -17.721 tors. eta vs tors. theta energy: -33.803 Dist. restrs. and SS energy: 8.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -596.441293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.441293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.685910 (E_RNA) where: Base-Base interactions energy: -444.768 where: short stacking energy: -170.253 Base-Backbone interact. energy: -0.076 local terms energy: -153.017350 where: bonds (distance) C4'-P energy: -21.895 bonds (distance) P-C4' energy: -29.570 flat angles C4'-P-C4' energy: -32.604 flat angles P-C4'-P energy: -19.758 tors. eta vs tors. theta energy: -49.191 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.175 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -597.930441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.930441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.118714 (E_RNA) where: Base-Base interactions energy: -437.102 where: short stacking energy: -165.673 Base-Backbone interact. energy: -0.000 local terms energy: -163.058707 where: bonds (distance) C4'-P energy: -30.891 bonds (distance) P-C4' energy: -25.637 flat angles C4'-P-C4' energy: -33.115 flat angles P-C4'-P energy: -22.233 tors. eta vs tors. theta energy: -51.183 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.043 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -592.568234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.568234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.058280 (E_RNA) where: Base-Base interactions energy: -431.422 where: short stacking energy: -160.578 Base-Backbone interact. energy: -0.009 local terms energy: -161.804164 where: bonds (distance) C4'-P energy: -28.221 bonds (distance) P-C4' energy: -30.396 flat angles C4'-P-C4' energy: -31.560 flat angles P-C4'-P energy: -21.095 tors. eta vs tors. theta energy: -50.532 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -580.827584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.827584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.598422 (E_RNA) where: Base-Base interactions energy: -426.806 where: short stacking energy: -163.753 Base-Backbone interact. energy: -0.001 local terms energy: -154.790973 where: bonds (distance) C4'-P energy: -26.538 bonds (distance) P-C4' energy: -25.305 flat angles C4'-P-C4' energy: -31.738 flat angles P-C4'-P energy: -23.823 tors. eta vs tors. theta energy: -47.388 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: 5, replica: 2 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -571.494975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.494975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.687231 (E_RNA) where: Base-Base interactions energy: -425.101 where: short stacking energy: -156.778 Base-Backbone interact. energy: -0.001 local terms energy: -146.947390 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -25.461 flat angles C4'-P-C4' energy: -30.087 flat angles P-C4'-P energy: -18.193 tors. eta vs tors. theta energy: -48.007 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -535.185557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.185557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.792189 (E_RNA) where: Base-Base interactions energy: -399.681 where: short stacking energy: -149.863 Base-Backbone interact. energy: 1.461 local terms energy: -137.572642 where: bonds (distance) C4'-P energy: -29.248 bonds (distance) P-C4' energy: -23.364 flat angles C4'-P-C4' energy: -28.496 flat angles P-C4'-P energy: -16.703 tors. eta vs tors. theta energy: -39.762 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -523.123386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.123386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.174725 (E_RNA) where: Base-Base interactions energy: -383.118 where: short stacking energy: -144.452 Base-Backbone interact. energy: -1.081 local terms energy: -143.975311 where: bonds (distance) C4'-P energy: -28.196 bonds (distance) P-C4' energy: -22.168 flat angles C4'-P-C4' energy: -32.079 flat angles P-C4'-P energy: -22.798 tors. eta vs tors. theta energy: -38.735 Dist. restrs. and SS energy: 5.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -525.982153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.982153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.076282 (E_RNA) where: Base-Base interactions energy: -390.530 where: short stacking energy: -142.477 Base-Backbone interact. energy: -0.584 local terms energy: -135.961902 where: bonds (distance) C4'-P energy: -20.926 bonds (distance) P-C4' energy: -23.636 flat angles C4'-P-C4' energy: -30.583 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: -39.310 Dist. restrs. and SS energy: 1.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -482.267720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.267720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.636780 (E_RNA) where: Base-Base interactions energy: -349.323 where: short stacking energy: -129.211 Base-Backbone interact. energy: -0.047 local terms energy: -135.267175 where: bonds (distance) C4'-P energy: -24.026 bonds (distance) P-C4' energy: -24.563 flat angles C4'-P-C4' energy: -28.707 flat angles P-C4'-P energy: -18.237 tors. eta vs tors. theta energy: -39.735 Dist. restrs. and SS energy: 2.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -448.001242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.001242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.098234 (E_RNA) where: Base-Base interactions energy: -336.067 where: short stacking energy: -125.141 Base-Backbone interact. energy: -0.360 local terms energy: -119.670984 where: bonds (distance) C4'-P energy: -13.802 bonds (distance) P-C4' energy: -24.055 flat angles C4'-P-C4' energy: -30.480 flat angles P-C4'-P energy: -14.587 tors. eta vs tors. theta energy: -36.747 Dist. restrs. and SS energy: 8.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -604.347309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.347309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.407191 (E_RNA) where: Base-Base interactions energy: -447.021 where: short stacking energy: -170.372 Base-Backbone interact. energy: -0.001 local terms energy: -158.577470 where: bonds (distance) C4'-P energy: -26.803 bonds (distance) P-C4' energy: -28.727 flat angles C4'-P-C4' energy: -33.302 flat angles P-C4'-P energy: -21.392 tors. eta vs tors. theta energy: -48.354 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.192 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -586.338941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.338941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.369746 (E_RNA) where: Base-Base interactions energy: -439.666 where: short stacking energy: -159.539 Base-Backbone interact. energy: -0.000 local terms energy: -147.439913 where: bonds (distance) C4'-P energy: -23.342 bonds (distance) P-C4' energy: -24.769 flat angles C4'-P-C4' energy: -31.869 flat angles P-C4'-P energy: -20.755 tors. eta vs tors. theta energy: -46.704 Dist. restrs. and SS energy: 0.031 (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: 5 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -588.651362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.651362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.880668 (E_RNA) where: Base-Base interactions energy: -430.234 where: short stacking energy: -159.110 Base-Backbone interact. energy: -0.001 local terms energy: -158.646217 where: bonds (distance) C4'-P energy: -21.275 bonds (distance) P-C4' energy: -32.129 flat angles C4'-P-C4' energy: -31.472 flat angles P-C4'-P energy: -25.547 tors. eta vs tors. theta energy: -48.223 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: 100 Temperature: 1.050000 Total energy: -576.853763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.853763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.262848 (E_RNA) where: Base-Base interactions energy: -425.762 where: short stacking energy: -164.903 Base-Backbone interact. energy: -0.245 local terms energy: -152.028614 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -29.398 flat angles C4'-P-C4' energy: -29.354 flat angles P-C4'-P energy: -19.938 tors. eta vs tors. theta energy: -50.417 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.774 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -570.125934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.125934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.436184 (E_RNA) where: Base-Base interactions energy: -421.249 where: short stacking energy: -160.022 Base-Backbone interact. energy: -0.011 local terms energy: -149.492886 where: bonds (distance) C4'-P energy: -23.599 bonds (distance) P-C4' energy: -22.237 flat angles C4'-P-C4' energy: -29.554 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -52.109 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -533.598060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.598060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.788195 (E_RNA) where: Base-Base interactions energy: -402.683 where: short stacking energy: -145.656 Base-Backbone interact. energy: 5.520 local terms energy: -137.625052 where: bonds (distance) C4'-P energy: -21.450 bonds (distance) P-C4' energy: -30.301 flat angles C4'-P-C4' energy: -33.194 flat angles P-C4'-P energy: -13.813 tors. eta vs tors. theta energy: -38.867 Dist. restrs. and SS energy: 1.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -530.325327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.325327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.814370 (E_RNA) where: Base-Base interactions energy: -390.577 where: short stacking energy: -138.759 Base-Backbone interact. energy: 0.499 local terms energy: -140.736423 where: bonds (distance) C4'-P energy: -24.881 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -27.595 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -38.888 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -510.355537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.355537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.128761 (E_RNA) where: Base-Base interactions energy: -384.432 where: short stacking energy: -140.059 Base-Backbone interact. energy: -0.753 local terms energy: -125.943727 where: bonds (distance) C4'-P energy: -19.763 bonds (distance) P-C4' energy: -19.305 flat angles C4'-P-C4' energy: -27.337 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -37.891 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -499.378071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.378071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.685194 (E_RNA) where: Base-Base interactions energy: -377.273 where: short stacking energy: -134.056 Base-Backbone interact. energy: -0.028 local terms energy: -125.384554 where: bonds (distance) C4'-P energy: -21.373 bonds (distance) P-C4' energy: -27.821 flat angles C4'-P-C4' energy: -29.561 flat angles P-C4'-P energy: -10.123 tors. eta vs tors. theta energy: -36.506 Dist. restrs. and SS energy: 3.307 (S_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: 100 Temperature: 1.350000 Total energy: -413.804889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.804889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.502324 (E_RNA) where: Base-Base interactions energy: -297.206 where: short stacking energy: -110.550 Base-Backbone interact. energy: -1.288 local terms energy: -127.008655 where: bonds (distance) C4'-P energy: -20.606 bonds (distance) P-C4' energy: -28.910 flat angles C4'-P-C4' energy: -31.489 flat angles P-C4'-P energy: -12.793 tors. eta vs tors. theta energy: -33.210 Dist. restrs. and SS energy: 11.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -609.888030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.888030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.199005 (E_RNA) where: Base-Base interactions energy: -444.852 where: short stacking energy: -170.952 Base-Backbone interact. energy: -0.281 local terms energy: -165.796566 where: bonds (distance) C4'-P energy: -30.714 bonds (distance) P-C4' energy: -29.263 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -24.692 tors. eta vs tors. theta energy: -48.552 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.730 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -596.159176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.159176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.286407 (E_RNA) where: Base-Base interactions energy: -436.273 where: short stacking energy: -163.424 Base-Backbone interact. energy: -0.000 local terms energy: -160.218219 where: bonds (distance) C4'-P energy: -29.401 bonds (distance) P-C4' energy: -29.481 flat angles C4'-P-C4' energy: -30.800 flat angles P-C4'-P energy: -20.752 tors. eta vs tors. theta energy: -49.785 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -589.827672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.827672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.176879 (E_RNA) where: Base-Base interactions energy: -442.025 where: short stacking energy: -174.828 Base-Backbone interact. energy: -0.001 local terms energy: -149.335455 where: bonds (distance) C4'-P energy: -16.512 bonds (distance) P-C4' energy: -30.451 flat angles C4'-P-C4' energy: -29.349 flat angles P-C4'-P energy: -23.524 tors. eta vs tors. theta energy: -49.499 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.185 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -571.404241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.404241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.616941 (E_RNA) where: Base-Base interactions energy: -417.599 where: short stacking energy: -153.650 Base-Backbone interact. energy: -0.048 local terms energy: -153.970014 where: bonds (distance) C4'-P energy: -27.879 bonds (distance) P-C4' energy: -24.125 flat angles C4'-P-C4' energy: -30.182 flat angles P-C4'-P energy: -23.204 tors. eta vs tors. theta energy: -48.580 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -571.254398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.254398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.747012 (E_RNA) where: Base-Base interactions energy: -418.537 where: short stacking energy: -157.705 Base-Backbone interact. energy: -0.002 local terms energy: -153.210563 where: bonds (distance) C4'-P energy: -20.702 bonds (distance) P-C4' energy: -28.907 flat angles C4'-P-C4' energy: -32.469 flat angles P-C4'-P energy: -21.914 tors. eta vs tors. theta energy: -49.219 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -533.195527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.195527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.554795 (E_RNA) where: Base-Base interactions energy: -401.906 where: short stacking energy: -142.530 Base-Backbone interact. energy: 0.179 local terms energy: -132.827941 where: bonds (distance) C4'-P energy: -15.574 bonds (distance) P-C4' energy: -23.957 flat angles C4'-P-C4' energy: -31.711 flat angles P-C4'-P energy: -22.002 tors. eta vs tors. theta energy: -39.583 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: 101 Temperature: 1.200000 Total energy: -521.611892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.611892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.567816 (E_RNA) where: Base-Base interactions energy: -387.461 where: short stacking energy: -144.529 Base-Backbone interact. energy: 0.292 local terms energy: -135.399432 where: bonds (distance) C4'-P energy: -17.524 bonds (distance) P-C4' energy: -26.082 flat angles C4'-P-C4' energy: -30.796 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -38.626 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -506.893275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.893275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.715600 (E_RNA) where: Base-Base interactions energy: -384.393 where: short stacking energy: -144.930 Base-Backbone interact. energy: -0.883 local terms energy: -122.439021 where: bonds (distance) C4'-P energy: -22.892 bonds (distance) P-C4' energy: -24.528 flat angles C4'-P-C4' energy: -25.469 flat angles P-C4'-P energy: -11.192 tors. eta vs tors. theta energy: -38.358 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -479.903286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.903286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.063846 (E_RNA) where: Base-Base interactions energy: -352.205 where: short stacking energy: -128.287 Base-Backbone interact. energy: 0.365 local terms energy: -129.223723 where: bonds (distance) C4'-P energy: -19.704 bonds (distance) P-C4' energy: -26.986 flat angles C4'-P-C4' energy: -31.948 flat angles P-C4'-P energy: -13.770 tors. eta vs tors. theta energy: -36.816 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -427.326609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.326609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.744549 (E_RNA) where: Base-Base interactions energy: -324.583 where: short stacking energy: -118.735 Base-Backbone interact. energy: -1.686 local terms energy: -112.475299 where: bonds (distance) C4'-P energy: -13.374 bonds (distance) P-C4' energy: -27.437 flat angles C4'-P-C4' energy: -29.850 flat angles P-C4'-P energy: -6.956 tors. eta vs tors. theta energy: -34.858 Dist. restrs. and SS energy: 11.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -602.330562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.330562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.917352 (E_RNA) where: Base-Base interactions energy: -438.363 where: short stacking energy: -166.349 Base-Backbone interact. energy: -0.001 local terms energy: -164.552966 where: bonds (distance) C4'-P energy: -25.234 bonds (distance) P-C4' energy: -31.421 flat angles C4'-P-C4' energy: -34.966 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -49.967 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -601.357351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.357351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.515648 (E_RNA) where: Base-Base interactions energy: -434.931 where: short stacking energy: -166.579 Base-Backbone interact. energy: -0.001 local terms energy: -166.583384 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -32.158 flat angles C4'-P-C4' energy: -30.723 flat angles P-C4'-P energy: -24.960 tors. eta vs tors. theta energy: -52.773 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -587.282942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.282942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.348334 (E_RNA) where: Base-Base interactions energy: -432.477 where: short stacking energy: -162.723 Base-Backbone interact. energy: -0.046 local terms energy: -154.824656 where: bonds (distance) C4'-P energy: -27.857 bonds (distance) P-C4' energy: -25.620 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -21.330 tors. eta vs tors. theta energy: -50.120 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -576.196483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.196483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.462015 (E_RNA) where: Base-Base interactions energy: -424.791 where: short stacking energy: -162.410 Base-Backbone interact. energy: -0.009 local terms energy: -151.661812 where: bonds (distance) C4'-P energy: -22.322 bonds (distance) P-C4' energy: -24.502 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -25.672 tors. eta vs tors. theta energy: -48.184 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -534.918502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.918502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.550218 (E_RNA) where: Base-Base interactions energy: -393.847 where: short stacking energy: -141.188 Base-Backbone interact. energy: -0.492 local terms energy: -141.210782 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -28.531 flat angles C4'-P-C4' energy: -30.674 flat angles P-C4'-P energy: -20.444 tors. eta vs tors. theta energy: -39.303 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -568.114849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.114849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.438975 (E_RNA) where: Base-Base interactions energy: -424.475 where: short stacking energy: -160.815 Base-Backbone interact. energy: -0.291 local terms energy: -144.507017 where: bonds (distance) C4'-P energy: -13.931 bonds (distance) P-C4' energy: -23.473 flat angles C4'-P-C4' energy: -31.392 flat angles P-C4'-P energy: -25.933 tors. eta vs tors. theta energy: -49.778 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.834 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -528.734131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.734131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.271253 (E_RNA) where: Base-Base interactions energy: -396.165 where: short stacking energy: -148.214 Base-Backbone interact. energy: -0.591 local terms energy: -133.514677 where: bonds (distance) C4'-P energy: -28.109 bonds (distance) P-C4' energy: -22.434 flat angles C4'-P-C4' energy: -28.617 flat angles P-C4'-P energy: -16.231 tors. eta vs tors. theta energy: -38.124 Dist. restrs. and SS energy: 1.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -518.580702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.580702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.900485 (E_RNA) where: Base-Base interactions energy: -395.018 where: short stacking energy: -147.007 Base-Backbone interact. energy: -0.820 local terms energy: -123.062416 where: bonds (distance) C4'-P energy: -22.130 bonds (distance) P-C4' energy: -14.331 flat angles C4'-P-C4' energy: -29.365 flat angles P-C4'-P energy: -16.711 tors. eta vs tors. theta energy: -40.526 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -488.157635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.157635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.994579 (E_RNA) where: Base-Base interactions energy: -357.790 where: short stacking energy: -127.892 Base-Backbone interact. energy: -0.214 local terms energy: -133.990902 where: bonds (distance) C4'-P energy: -14.470 bonds (distance) P-C4' energy: -30.585 flat angles C4'-P-C4' energy: -26.613 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: -38.805 Dist. restrs. and SS energy: 3.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -427.771090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.771090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.140103 (E_RNA) where: Base-Base interactions energy: -313.281 where: short stacking energy: -121.924 Base-Backbone interact. energy: 0.865 local terms energy: -128.724258 where: bonds (distance) C4'-P energy: -27.344 bonds (distance) P-C4' energy: -28.437 flat angles C4'-P-C4' energy: -20.669 flat angles P-C4'-P energy: -19.659 tors. eta vs tors. theta energy: -32.616 Dist. restrs. and SS energy: 13.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -593.779751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.779751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.489171 (E_RNA) where: Base-Base interactions energy: -424.034 where: short stacking energy: -166.517 Base-Backbone interact. energy: -0.003 local terms energy: -170.452113 where: bonds (distance) C4'-P energy: -30.292 bonds (distance) P-C4' energy: -33.440 flat angles C4'-P-C4' energy: -33.466 flat angles P-C4'-P energy: -24.817 tors. eta vs tors. theta energy: -48.437 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -596.512379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.512379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.703379 (E_RNA) where: Base-Base interactions energy: -435.855 where: short stacking energy: -163.531 Base-Backbone interact. energy: -0.003 local terms energy: -160.845906 where: bonds (distance) C4'-P energy: -23.296 bonds (distance) P-C4' energy: -29.444 flat angles C4'-P-C4' energy: -34.305 flat angles P-C4'-P energy: -25.563 tors. eta vs tors. theta energy: -48.238 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: 3 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -600.865557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.865557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.057880 (E_RNA) where: Base-Base interactions energy: -440.768 where: short stacking energy: -168.516 Base-Backbone interact. energy: -0.123 local terms energy: -160.167422 where: bonds (distance) C4'-P energy: -28.341 bonds (distance) P-C4' energy: -26.552 flat angles C4'-P-C4' energy: -32.772 flat angles P-C4'-P energy: -23.750 tors. eta vs tors. theta energy: -48.753 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -552.501143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.501143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.696251 (E_RNA) where: Base-Base interactions energy: -408.105 where: short stacking energy: -149.959 Base-Backbone interact. energy: 4.141 local terms energy: -149.732255 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -30.791 flat angles C4'-P-C4' energy: -30.802 flat angles P-C4'-P energy: -26.367 tors. eta vs tors. theta energy: -39.756 Dist. restrs. and SS energy: 1.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -584.345015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.345015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.648951 (E_RNA) where: Base-Base interactions energy: -432.584 where: short stacking energy: -162.561 Base-Backbone interact. energy: -0.041 local terms energy: -152.023255 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -24.532 flat angles C4'-P-C4' energy: -29.721 flat angles P-C4'-P energy: -24.869 tors. eta vs tors. theta energy: -46.832 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -566.198922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.198922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.552433 (E_RNA) where: Base-Base interactions energy: -421.517 where: short stacking energy: -163.353 Base-Backbone interact. energy: -0.575 local terms energy: -144.460965 where: bonds (distance) C4'-P energy: -20.526 bonds (distance) P-C4' energy: -21.696 flat angles C4'-P-C4' energy: -31.158 flat angles P-C4'-P energy: -23.136 tors. eta vs tors. theta energy: -47.944 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -511.714832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.714832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.810328 (E_RNA) where: Base-Base interactions energy: -383.724 where: short stacking energy: -138.227 Base-Backbone interact. energy: 0.832 local terms energy: -133.917765 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -18.226 flat angles C4'-P-C4' energy: -28.826 flat angles P-C4'-P energy: -23.593 tors. eta vs tors. theta energy: -38.490 Dist. restrs. and SS energy: 5.095 (S_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: 103 Temperature: 1.250000 Total energy: -516.673320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.673320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.508813 (E_RNA) where: Base-Base interactions energy: -376.308 where: short stacking energy: -137.102 Base-Backbone interact. energy: 0.888 local terms energy: -142.089178 where: bonds (distance) C4'-P energy: -26.321 bonds (distance) P-C4' energy: -27.324 flat angles C4'-P-C4' energy: -28.781 flat angles P-C4'-P energy: -16.637 tors. eta vs tors. theta energy: -43.026 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -503.843410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.843410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.774045 (E_RNA) where: Base-Base interactions energy: -376.608 where: short stacking energy: -145.688 Base-Backbone interact. energy: 0.813 local terms energy: -129.978868 where: bonds (distance) C4'-P energy: -18.048 bonds (distance) P-C4' energy: -26.742 flat angles C4'-P-C4' energy: -23.285 flat angles P-C4'-P energy: -24.564 tors. eta vs tors. theta energy: -37.340 Dist. restrs. and SS energy: 1.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -426.513243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.513243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.622102 (E_RNA) where: Base-Base interactions energy: -317.811 where: short stacking energy: -116.434 Base-Backbone interact. energy: -0.315 local terms energy: -117.495144 where: bonds (distance) C4'-P energy: -15.396 bonds (distance) P-C4' energy: -23.523 flat angles C4'-P-C4' energy: -21.867 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -33.546 Dist. restrs. and SS energy: 9.109 (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: 8 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -607.174083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.174083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.316640 (E_RNA) where: Base-Base interactions energy: -436.485 where: short stacking energy: -168.519 Base-Backbone interact. energy: -0.041 local terms energy: -170.789743 where: bonds (distance) C4'-P energy: -27.797 bonds (distance) P-C4' energy: -32.502 flat angles C4'-P-C4' energy: -33.958 flat angles P-C4'-P energy: -26.503 tors. eta vs tors. theta energy: -50.030 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -595.517823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.517823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.627088 (E_RNA) where: Base-Base interactions energy: -436.545 where: short stacking energy: -160.777 Base-Backbone interact. energy: -0.006 local terms energy: -159.075901 where: bonds (distance) C4'-P energy: -26.407 bonds (distance) P-C4' energy: -25.591 flat angles C4'-P-C4' energy: -32.985 flat angles P-C4'-P energy: -25.517 tors. eta vs tors. theta energy: -48.577 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: 3 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -595.302942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.302942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.624498 (E_RNA) where: Base-Base interactions energy: -431.552 where: short stacking energy: -166.509 Base-Backbone interact. energy: -0.001 local terms energy: -164.071190 where: bonds (distance) C4'-P energy: -27.602 bonds (distance) P-C4' energy: -29.826 flat angles C4'-P-C4' energy: -32.984 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: -49.850 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: 104 Temperature: 1.050000 Total energy: -538.516550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.516550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.794541 (E_RNA) where: Base-Base interactions energy: -400.954 where: short stacking energy: -151.500 Base-Backbone interact. energy: -0.220 local terms energy: -137.620483 where: bonds (distance) C4'-P energy: -26.383 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -27.902 flat angles P-C4'-P energy: -18.612 tors. eta vs tors. theta energy: -39.169 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: 2 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -574.103369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.103369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.794225 (E_RNA) where: Base-Base interactions energy: -417.066 where: short stacking energy: -154.085 Base-Backbone interact. energy: -0.004 local terms energy: -157.724184 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -28.220 flat angles C4'-P-C4' energy: -31.183 flat angles P-C4'-P energy: -22.782 tors. eta vs tors. theta energy: -50.326 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: 6, replica: 4 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -574.662510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.662510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.892756 (E_RNA) where: Base-Base interactions energy: -416.693 where: short stacking energy: -155.057 Base-Backbone interact. energy: 0.223 local terms energy: -158.423014 where: bonds (distance) C4'-P energy: -22.520 bonds (distance) P-C4' energy: -29.721 flat angles C4'-P-C4' energy: -32.628 flat angles P-C4'-P energy: -24.222 tors. eta vs tors. theta energy: -49.332 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: 10 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -517.585031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.585031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.290048 (E_RNA) where: Base-Base interactions energy: -391.497 where: short stacking energy: -143.970 Base-Backbone interact. energy: -0.276 local terms energy: -126.517657 where: bonds (distance) C4'-P energy: -18.966 bonds (distance) P-C4' energy: -18.280 flat angles C4'-P-C4' energy: -26.205 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: -38.858 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: 9 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -516.305766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.305766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.764917 (E_RNA) where: Base-Base interactions energy: -383.553 where: short stacking energy: -142.074 Base-Backbone interact. energy: -0.108 local terms energy: -134.104032 where: bonds (distance) C4'-P energy: -25.135 bonds (distance) P-C4' energy: -22.043 flat angles C4'-P-C4' energy: -27.462 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -39.479 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: 7 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -481.399342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.399342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.970831 (E_RNA) where: Base-Base interactions energy: -353.642 where: short stacking energy: -135.051 Base-Backbone interact. energy: -0.419 local terms energy: -132.910147 where: bonds (distance) C4'-P energy: -27.674 bonds (distance) P-C4' energy: -22.099 flat angles C4'-P-C4' energy: -23.129 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -36.027 Dist. restrs. and SS energy: 5.571 (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: 6 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -427.741573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.741573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.728448 (E_RNA) where: Base-Base interactions energy: -311.744 where: short stacking energy: -111.957 Base-Backbone interact. energy: -1.674 local terms energy: -127.309854 where: bonds (distance) C4'-P energy: -25.839 bonds (distance) P-C4' energy: -23.031 flat angles C4'-P-C4' energy: -30.062 flat angles P-C4'-P energy: -14.393 tors. eta vs tors. theta energy: -33.986 Dist. restrs. and SS energy: 12.987 (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: 8 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -604.699365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.699365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.818120 (E_RNA) where: Base-Base interactions energy: -440.949 where: short stacking energy: -168.543 Base-Backbone interact. energy: -0.634 local terms energy: -163.234681 where: bonds (distance) C4'-P energy: -28.483 bonds (distance) P-C4' energy: -31.345 flat angles C4'-P-C4' energy: -31.926 flat angles P-C4'-P energy: -20.839 tors. eta vs tors. theta energy: -50.642 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: 3 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -594.935071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.935071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.031492 (E_RNA) where: Base-Base interactions energy: -441.506 where: short stacking energy: -164.055 Base-Backbone interact. energy: -0.002 local terms energy: -153.522816 where: bonds (distance) C4'-P energy: -19.176 bonds (distance) P-C4' energy: -25.345 flat angles C4'-P-C4' energy: -34.474 flat angles P-C4'-P energy: -24.285 tors. eta vs tors. theta energy: -50.243 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -592.300847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.300847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.906694 (E_RNA) where: Base-Base interactions energy: -427.508 where: short stacking energy: -169.850 Base-Backbone interact. energy: 0.060 local terms energy: -166.367919 where: bonds (distance) C4'-P energy: -31.769 bonds (distance) P-C4' energy: -28.353 flat angles C4'-P-C4' energy: -31.341 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -51.410 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.910 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -581.838947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.838947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.990527 (E_RNA) where: Base-Base interactions energy: -426.541 where: short stacking energy: -160.509 Base-Backbone interact. energy: -0.166 local terms energy: -155.283821 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -24.617 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -24.732 tors. eta vs tors. theta energy: -50.814 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: 105 Temperature: 1.100000 Total energy: -518.185921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.185921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.310822 (E_RNA) where: Base-Base interactions energy: -385.647 where: short stacking energy: -141.108 Base-Backbone interact. energy: -0.194 local terms energy: -134.469006 where: bonds (distance) C4'-P energy: -29.862 bonds (distance) P-C4' energy: -27.628 flat angles C4'-P-C4' energy: -24.696 flat angles P-C4'-P energy: -13.422 tors. eta vs tors. theta energy: -38.862 Dist. restrs. and SS energy: 2.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -564.428018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.428018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.730467 (E_RNA) where: Base-Base interactions energy: -412.864 where: short stacking energy: -155.185 Base-Backbone interact. energy: 0.988 local terms energy: -152.854880 where: bonds (distance) C4'-P energy: -20.031 bonds (distance) P-C4' energy: -30.502 flat angles C4'-P-C4' energy: -31.318 flat angles P-C4'-P energy: -24.828 tors. eta vs tors. theta energy: -46.176 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: 10 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -517.441121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.441121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.757372 (E_RNA) where: Base-Base interactions energy: -388.420 where: short stacking energy: -139.637 Base-Backbone interact. energy: -0.258 local terms energy: -130.079636 where: bonds (distance) C4'-P energy: -19.437 bonds (distance) P-C4' energy: -26.443 flat angles C4'-P-C4' energy: -25.368 flat angles P-C4'-P energy: -18.549 tors. eta vs tors. theta energy: -40.282 Dist. restrs. and SS energy: 1.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -493.848304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.848304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.947695 (E_RNA) where: Base-Base interactions energy: -364.398 where: short stacking energy: -139.271 Base-Backbone interact. energy: -0.914 local terms energy: -130.635809 where: bonds (distance) C4'-P energy: -20.125 bonds (distance) P-C4' energy: -26.473 flat angles C4'-P-C4' energy: -29.488 flat angles P-C4'-P energy: -15.494 tors. eta vs tors. theta energy: -39.057 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: 9 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -493.014274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.014274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.820741 (E_RNA) where: Base-Base interactions energy: -382.848 where: short stacking energy: -138.369 Base-Backbone interact. energy: -0.032 local terms energy: -112.992203 where: bonds (distance) C4'-P energy: -18.010 bonds (distance) P-C4' energy: -27.985 flat angles C4'-P-C4' energy: -14.608 flat angles P-C4'-P energy: -18.122 tors. eta vs tors. theta energy: -34.267 Dist. restrs. and SS energy: 2.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -423.042447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.042447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.471007 (E_RNA) where: Base-Base interactions energy: -327.495 where: short stacking energy: -118.233 Base-Backbone interact. energy: 0.067 local terms energy: -105.043385 where: bonds (distance) C4'-P energy: -10.719 bonds (distance) P-C4' energy: -22.600 flat angles C4'-P-C4' energy: -23.054 flat angles P-C4'-P energy: -14.680 tors. eta vs tors. theta energy: -33.990 Dist. restrs. and SS energy: 9.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -604.066422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.066422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.159616 (E_RNA) where: Base-Base interactions energy: -437.680 where: short stacking energy: -166.761 Base-Backbone interact. energy: -0.001 local terms energy: -166.478425 where: bonds (distance) C4'-P energy: -26.037 bonds (distance) P-C4' energy: -31.954 flat angles C4'-P-C4' energy: -30.245 flat angles P-C4'-P energy: -28.556 tors. eta vs tors. theta energy: -49.687 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: 8 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -597.519056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.519056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.678881 (E_RNA) where: Base-Base interactions energy: -431.661 where: short stacking energy: -161.584 Base-Backbone interact. energy: -0.000 local terms energy: -166.017836 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -33.207 flat angles C4'-P-C4' energy: -31.062 flat angles P-C4'-P energy: -24.415 tors. eta vs tors. theta energy: -48.905 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -585.816969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.816969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.996975 (E_RNA) where: Base-Base interactions energy: -433.247 where: short stacking energy: -165.334 Base-Backbone interact. energy: -0.042 local terms energy: -153.629128 where: bonds (distance) C4'-P energy: -27.788 bonds (distance) P-C4' energy: -22.427 flat angles C4'-P-C4' energy: -34.243 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: -47.650 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.920 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -579.785347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.785347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.117920 (E_RNA) where: Base-Base interactions energy: -421.353 where: short stacking energy: -162.204 Base-Backbone interact. energy: -0.001 local terms energy: -158.763914 where: bonds (distance) C4'-P energy: -30.862 bonds (distance) P-C4' energy: -25.418 flat angles C4'-P-C4' energy: -31.504 flat angles P-C4'-P energy: -20.954 tors. eta vs tors. theta energy: -50.027 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: 4 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -583.715142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.715142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.418875 (E_RNA) where: Base-Base interactions energy: -422.381 where: short stacking energy: -157.217 Base-Backbone interact. energy: -0.003 local terms energy: -162.497658 where: bonds (distance) C4'-P energy: -31.496 bonds (distance) P-C4' energy: -28.307 flat angles C4'-P-C4' energy: -31.950 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -49.459 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -522.147652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.147652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.855035 (E_RNA) where: Base-Base interactions energy: -392.150 where: short stacking energy: -148.087 Base-Backbone interact. energy: -0.740 local terms energy: -129.965503 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -29.221 flat angles C4'-P-C4' energy: -28.836 flat angles P-C4'-P energy: -15.713 tors. eta vs tors. theta energy: -34.577 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: 106 Temperature: 1.200000 Total energy: -528.485648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.485648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.116890 (E_RNA) where: Base-Base interactions energy: -393.396 where: short stacking energy: -141.668 Base-Backbone interact. energy: 0.402 local terms energy: -136.123750 where: bonds (distance) C4'-P energy: -26.791 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -25.579 flat angles P-C4'-P energy: -17.852 tors. eta vs tors. theta energy: -41.106 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: 8, replica: 7 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -489.904213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.904213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.270302 (E_RNA) where: Base-Base interactions energy: -360.580 where: short stacking energy: -133.318 Base-Backbone interact. energy: -0.442 local terms energy: -130.249023 where: bonds (distance) C4'-P energy: -21.504 bonds (distance) P-C4' energy: -27.920 flat angles C4'-P-C4' energy: -29.104 flat angles P-C4'-P energy: -17.195 tors. eta vs tors. theta energy: -34.526 Dist. restrs. and SS energy: 1.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -502.778758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.778758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.611583 (E_RNA) where: Base-Base interactions energy: -379.943 where: short stacking energy: -137.327 Base-Backbone interact. energy: -0.354 local terms energy: -126.314425 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -23.961 flat angles C4'-P-C4' energy: -29.837 flat angles P-C4'-P energy: -15.089 tors. eta vs tors. theta energy: -34.322 Dist. restrs. and SS energy: 3.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -445.261566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.261566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.973920 (E_RNA) where: Base-Base interactions energy: -325.960 where: short stacking energy: -120.829 Base-Backbone interact. energy: 2.963 local terms energy: -131.976293 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -18.456 tors. eta vs tors. theta energy: -32.965 Dist. restrs. and SS energy: 9.712 (S_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: 107 Temperature: 0.900000 Total energy: -613.326905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.326905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.609674 (E_RNA) where: Base-Base interactions energy: -436.704 where: short stacking energy: -166.936 Base-Backbone interact. energy: 0.324 local terms energy: -177.230165 where: bonds (distance) C4'-P energy: -31.620 bonds (distance) P-C4' energy: -31.523 flat angles C4'-P-C4' energy: -36.226 flat angles P-C4'-P energy: -25.133 tors. eta vs tors. theta energy: -52.727 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -595.508141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.508141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.794646 (E_RNA) where: Base-Base interactions energy: -435.214 where: short stacking energy: -164.575 Base-Backbone interact. energy: -0.015 local terms energy: -160.565441 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -25.124 flat angles C4'-P-C4' energy: -34.955 flat angles P-C4'-P energy: -24.933 tors. eta vs tors. theta energy: -48.747 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -595.594328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.594328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.839129 (E_RNA) where: Base-Base interactions energy: -430.889 where: short stacking energy: -164.995 Base-Backbone interact. energy: -0.003 local terms energy: -165.374618 where: bonds (distance) C4'-P energy: -30.570 bonds (distance) P-C4' energy: -31.171 flat angles C4'-P-C4' energy: -32.656 flat angles P-C4'-P energy: -20.239 tors. eta vs tors. theta energy: -50.739 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.428 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -586.496601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.496601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.719394 (E_RNA) where: Base-Base interactions energy: -426.311 where: short stacking energy: -163.180 Base-Backbone interact. energy: -0.004 local terms energy: -160.404329 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -27.354 flat angles C4'-P-C4' energy: -32.468 flat angles P-C4'-P energy: -24.551 tors. eta vs tors. theta energy: -51.582 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -576.747077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.747077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.828976 (E_RNA) where: Base-Base interactions energy: -432.951 where: short stacking energy: -163.129 Base-Backbone interact. energy: -0.222 local terms energy: -145.343292 where: bonds (distance) C4'-P energy: -22.019 bonds (distance) P-C4' energy: -27.161 flat angles C4'-P-C4' energy: -27.211 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -48.758 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.688 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -544.509769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.509769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.342450 (E_RNA) where: Base-Base interactions energy: -412.131 where: short stacking energy: -148.881 Base-Backbone interact. energy: -0.456 local terms energy: -132.755844 where: bonds (distance) C4'-P energy: -24.957 bonds (distance) P-C4' energy: -23.050 flat angles C4'-P-C4' energy: -32.882 flat angles P-C4'-P energy: -13.706 tors. eta vs tors. theta energy: -38.161 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -505.994016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.994016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.931221 (E_RNA) where: Base-Base interactions energy: -373.420 where: short stacking energy: -138.008 Base-Backbone interact. energy: 0.814 local terms energy: -136.325303 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -27.153 flat angles C4'-P-C4' energy: -26.870 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -38.376 Dist. restrs. and SS energy: 2.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -502.350019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.350019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.164119 (E_RNA) where: Base-Base interactions energy: -370.213 where: short stacking energy: -127.806 Base-Backbone interact. energy: 1.171 local terms energy: -137.122125 where: bonds (distance) C4'-P energy: -17.590 bonds (distance) P-C4' energy: -27.002 flat angles C4'-P-C4' energy: -33.304 flat angles P-C4'-P energy: -20.839 tors. eta vs tors. theta energy: -38.387 Dist. restrs. and SS energy: 3.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -502.563160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.563160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.567939 (E_RNA) where: Base-Base interactions energy: -375.794 where: short stacking energy: -134.685 Base-Backbone interact. energy: -0.816 local terms energy: -126.957919 where: bonds (distance) C4'-P energy: -25.563 bonds (distance) P-C4' energy: -20.060 flat angles C4'-P-C4' energy: -27.504 flat angles P-C4'-P energy: -13.962 tors. eta vs tors. theta energy: -39.868 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -410.116804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.116804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.888351 (E_RNA) where: Base-Base interactions energy: -315.654 where: short stacking energy: -113.769 Base-Backbone interact. energy: -0.435 local terms energy: -101.799540 where: bonds (distance) C4'-P energy: -27.213 bonds (distance) P-C4' energy: -21.700 flat angles C4'-P-C4' energy: -15.763 flat angles P-C4'-P energy: -11.436 tors. eta vs tors. theta energy: -25.687 Dist. restrs. and SS energy: 7.772 (S_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: 108 Temperature: 0.900000 Total energy: -598.281976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.281976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.574870 (E_RNA) where: Base-Base interactions energy: -435.996 where: short stacking energy: -167.997 Base-Backbone interact. energy: -0.084 local terms energy: -162.495108 where: bonds (distance) C4'-P energy: -27.673 bonds (distance) P-C4' energy: -30.302 flat angles C4'-P-C4' energy: -31.108 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: -51.670 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -595.334200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.334200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.544602 (E_RNA) where: Base-Base interactions energy: -436.521 where: short stacking energy: -164.014 Base-Backbone interact. energy: -0.006 local terms energy: -159.017170 where: bonds (distance) C4'-P energy: -23.347 bonds (distance) P-C4' energy: -29.311 flat angles C4'-P-C4' energy: -34.396 flat angles P-C4'-P energy: -24.223 tors. eta vs tors. theta energy: -47.741 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: 5 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -589.805909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.805909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.974997 (E_RNA) where: Base-Base interactions energy: -439.096 where: short stacking energy: -165.725 Base-Backbone interact. energy: -0.003 local terms energy: -150.876024 where: bonds (distance) C4'-P energy: -20.217 bonds (distance) P-C4' energy: -21.258 flat angles C4'-P-C4' energy: -32.118 flat angles P-C4'-P energy: -27.029 tors. eta vs tors. theta energy: -50.254 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -583.331173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.331173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.520791 (E_RNA) where: Base-Base interactions energy: -418.280 where: short stacking energy: -160.598 Base-Backbone interact. energy: -0.009 local terms energy: -165.231842 where: bonds (distance) C4'-P energy: -30.901 bonds (distance) P-C4' energy: -28.214 flat angles C4'-P-C4' energy: -31.478 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -52.292 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: 4 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -574.648542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.648542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.988773 (E_RNA) where: Base-Base interactions energy: -418.253 where: short stacking energy: -160.187 Base-Backbone interact. energy: 0.675 local terms energy: -157.410963 where: bonds (distance) C4'-P energy: -28.707 bonds (distance) P-C4' energy: -26.794 flat angles C4'-P-C4' energy: -33.305 flat angles P-C4'-P energy: -20.156 tors. eta vs tors. theta energy: -48.449 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: 10 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -521.740112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.740112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.885385 (E_RNA) where: Base-Base interactions energy: -391.763 where: short stacking energy: -144.484 Base-Backbone interact. energy: 0.133 local terms energy: -131.255811 where: bonds (distance) C4'-P energy: -17.309 bonds (distance) P-C4' energy: -24.245 flat angles C4'-P-C4' energy: -30.766 flat angles P-C4'-P energy: -18.457 tors. eta vs tors. theta energy: -40.479 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -520.284038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.284038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.562489 (E_RNA) where: Base-Base interactions energy: -378.315 where: short stacking energy: -142.346 Base-Backbone interact. energy: -0.311 local terms energy: -143.936601 where: bonds (distance) C4'-P energy: -30.751 bonds (distance) P-C4' energy: -24.489 flat angles C4'-P-C4' energy: -23.393 flat angles P-C4'-P energy: -25.160 tors. eta vs tors. theta energy: -40.145 Dist. restrs. and SS energy: 2.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -523.027307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.027307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.018845 (E_RNA) where: Base-Base interactions energy: -385.559 where: short stacking energy: -141.769 Base-Backbone interact. energy: -0.601 local terms energy: -137.858892 where: bonds (distance) C4'-P energy: -19.790 bonds (distance) P-C4' energy: -25.691 flat angles C4'-P-C4' energy: -28.430 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -39.709 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -424.941296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.941296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.936094 (E_RNA) where: Base-Base interactions energy: -323.610 where: short stacking energy: -122.327 Base-Backbone interact. energy: 1.541 local terms energy: -114.867792 where: bonds (distance) C4'-P energy: -20.556 bonds (distance) P-C4' energy: -21.758 flat angles C4'-P-C4' energy: -25.911 flat angles P-C4'-P energy: -16.418 tors. eta vs tors. theta energy: -30.224 Dist. restrs. and SS energy: 11.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -493.162197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.162197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.648962 (E_RNA) where: Base-Base interactions energy: -381.457 where: short stacking energy: -143.673 Base-Backbone interact. energy: -0.071 local terms energy: -113.121439 where: bonds (distance) C4'-P energy: -9.756 bonds (distance) P-C4' energy: -20.598 flat angles C4'-P-C4' energy: -26.461 flat angles P-C4'-P energy: -19.567 tors. eta vs tors. theta energy: -36.738 Dist. restrs. and SS energy: 1.487 (S_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: 109 Temperature: 0.900000 Total energy: -606.806127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.806127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.882742 (E_RNA) where: Base-Base interactions energy: -437.186 where: short stacking energy: -166.045 Base-Backbone interact. energy: -0.004 local terms energy: -169.692225 where: bonds (distance) C4'-P energy: -29.368 bonds (distance) P-C4' energy: -33.418 flat angles C4'-P-C4' energy: -33.876 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -50.076 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: 5 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -593.751141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.751141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.939803 (E_RNA) where: Base-Base interactions energy: -429.283 where: short stacking energy: -160.967 Base-Backbone interact. energy: -0.160 local terms energy: -164.497236 where: bonds (distance) C4'-P energy: -28.661 bonds (distance) P-C4' energy: -31.301 flat angles C4'-P-C4' energy: -33.488 flat angles P-C4'-P energy: -23.784 tors. eta vs tors. theta energy: -47.264 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -600.100644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.100644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.342512 (E_RNA) where: Base-Base interactions energy: -438.625 where: short stacking energy: -166.762 Base-Backbone interact. energy: -0.001 local terms energy: -161.716322 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -28.579 flat angles C4'-P-C4' energy: -33.536 flat angles P-C4'-P energy: -24.913 tors. eta vs tors. theta energy: -50.628 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: 4 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -581.656857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.656857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.818042 (E_RNA) where: Base-Base interactions energy: -430.826 where: short stacking energy: -166.173 Base-Backbone interact. energy: -0.000 local terms energy: -151.280600 where: bonds (distance) C4'-P energy: -22.646 bonds (distance) P-C4' energy: -25.265 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -23.503 tors. eta vs tors. theta energy: -48.637 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -578.411111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.411111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.904014 (E_RNA) where: Base-Base interactions energy: -419.982 where: short stacking energy: -160.763 Base-Backbone interact. energy: -0.002 local terms energy: -158.919996 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -27.059 flat angles C4'-P-C4' energy: -30.876 flat angles P-C4'-P energy: -23.691 tors. eta vs tors. theta energy: -50.190 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -524.994486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.994486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.398765 (E_RNA) where: Base-Base interactions energy: -392.330 where: short stacking energy: -142.830 Base-Backbone interact. energy: 0.004 local terms energy: -136.072860 where: bonds (distance) C4'-P energy: -20.807 bonds (distance) P-C4' energy: -26.116 flat angles C4'-P-C4' energy: -27.660 flat angles P-C4'-P energy: -24.545 tors. eta vs tors. theta energy: -36.945 Dist. restrs. and SS energy: 3.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -514.068324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.068324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.619974 (E_RNA) where: Base-Base interactions energy: -382.650 where: short stacking energy: -141.517 Base-Backbone interact. energy: 2.827 local terms energy: -136.796974 where: bonds (distance) C4'-P energy: -27.756 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -26.458 flat angles P-C4'-P energy: -20.773 tors. eta vs tors. theta energy: -37.171 Dist. restrs. and SS energy: 2.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -506.351818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.351818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.586172 (E_RNA) where: Base-Base interactions energy: -380.965 where: short stacking energy: -138.537 Base-Backbone interact. energy: -0.571 local terms energy: -127.050470 where: bonds (distance) C4'-P energy: -21.599 bonds (distance) P-C4' energy: -15.210 flat angles C4'-P-C4' energy: -29.212 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -37.958 Dist. restrs. and SS energy: 2.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -443.236727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.236727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.822498 (E_RNA) where: Base-Base interactions energy: -329.903 where: short stacking energy: -116.654 Base-Backbone interact. energy: -0.967 local terms energy: -123.952291 where: bonds (distance) C4'-P energy: -23.554 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -27.176 flat angles P-C4'-P energy: -14.566 tors. eta vs tors. theta energy: -33.419 Dist. restrs. and SS energy: 11.586 (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: 7 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -483.397390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.397390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.798010 (E_RNA) where: Base-Base interactions energy: -358.103 where: short stacking energy: -131.545 Base-Backbone interact. energy: 0.606 local terms energy: -128.301455 where: bonds (distance) C4'-P energy: -12.591 bonds (distance) P-C4' energy: -24.597 flat angles C4'-P-C4' energy: -28.096 flat angles P-C4'-P energy: -24.211 tors. eta vs tors. theta energy: -38.807 Dist. restrs. and SS energy: 2.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -604.806977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.806977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.921064 (E_RNA) where: Base-Base interactions energy: -446.582 where: short stacking energy: -171.930 Base-Backbone interact. energy: -0.004 local terms energy: -158.335284 where: bonds (distance) C4'-P energy: -26.854 bonds (distance) P-C4' energy: -27.545 flat angles C4'-P-C4' energy: -33.738 flat angles P-C4'-P energy: -19.333 tors. eta vs tors. theta energy: -50.866 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -602.032152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.032152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.325542 (E_RNA) where: Base-Base interactions energy: -438.869 where: short stacking energy: -166.667 Base-Backbone interact. energy: -0.159 local terms energy: -163.297626 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -26.777 flat angles C4'-P-C4' energy: -34.625 flat angles P-C4'-P energy: -24.617 tors. eta vs tors. theta energy: -50.854 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -595.220596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.220596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.390180 (E_RNA) where: Base-Base interactions energy: -442.379 where: short stacking energy: -168.535 Base-Backbone interact. energy: -0.002 local terms energy: -153.009467 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -27.952 flat angles C4'-P-C4' energy: -31.890 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: -48.971 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -578.854515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.854515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.061849 (E_RNA) where: Base-Base interactions energy: -430.447 where: short stacking energy: -164.171 Base-Backbone interact. energy: -0.002 local terms energy: -150.287099 where: bonds (distance) C4'-P energy: -20.922 bonds (distance) P-C4' energy: -24.732 flat angles C4'-P-C4' energy: -31.212 flat angles P-C4'-P energy: -24.097 tors. eta vs tors. theta energy: -49.324 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.674 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -592.301703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.301703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.612415 (E_RNA) where: Base-Base interactions energy: -435.826 where: short stacking energy: -161.400 Base-Backbone interact. energy: -0.001 local terms energy: -156.785457 where: bonds (distance) C4'-P energy: -21.593 bonds (distance) P-C4' energy: -33.710 flat angles C4'-P-C4' energy: -29.688 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -50.303 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -518.558742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.558742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.521643 (E_RNA) where: Base-Base interactions energy: -386.823 where: short stacking energy: -140.724 Base-Backbone interact. energy: -0.978 local terms energy: -131.721206 where: bonds (distance) C4'-P energy: -28.223 bonds (distance) P-C4' energy: -15.059 flat angles C4'-P-C4' energy: -26.915 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -38.582 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -537.395335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.395335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.106696 (E_RNA) where: Base-Base interactions energy: -399.548 where: short stacking energy: -143.425 Base-Backbone interact. energy: -1.309 local terms energy: -137.249801 where: bonds (distance) C4'-P energy: -26.824 bonds (distance) P-C4' energy: -24.646 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -14.536 tors. eta vs tors. theta energy: -39.683 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -505.023868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.023868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.869017 (E_RNA) where: Base-Base interactions energy: -370.339 where: short stacking energy: -133.365 Base-Backbone interact. energy: -0.266 local terms energy: -135.263716 where: bonds (distance) C4'-P energy: -17.942 bonds (distance) P-C4' energy: -24.416 flat angles C4'-P-C4' energy: -32.557 flat angles P-C4'-P energy: -23.513 tors. eta vs tors. theta energy: -36.836 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -498.350155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.350155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.616978 (E_RNA) where: Base-Base interactions energy: -368.068 where: short stacking energy: -129.436 Base-Backbone interact. energy: -0.358 local terms energy: -132.190667 where: bonds (distance) C4'-P energy: -21.325 bonds (distance) P-C4' energy: -24.595 flat angles C4'-P-C4' energy: -29.108 flat angles P-C4'-P energy: -18.478 tors. eta vs tors. theta energy: -38.685 Dist. restrs. and SS energy: 2.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -410.294071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.294071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.037441 (E_RNA) where: Base-Base interactions energy: -307.282 where: short stacking energy: -118.531 Base-Backbone interact. energy: -2.495 local terms energy: -113.260181 where: bonds (distance) C4'-P energy: -17.097 bonds (distance) P-C4' energy: -30.335 flat angles C4'-P-C4' energy: -20.377 flat angles P-C4'-P energy: -16.033 tors. eta vs tors. theta energy: -29.417 Dist. restrs. and SS energy: 12.743 (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: 5 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -611.726829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.726829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.036340 (E_RNA) where: Base-Base interactions energy: -441.134 where: short stacking energy: -170.061 Base-Backbone interact. energy: -0.005 local terms energy: -171.129317 where: bonds (distance) C4'-P energy: -32.193 bonds (distance) P-C4' energy: -28.798 flat angles C4'-P-C4' energy: -32.314 flat angles P-C4'-P energy: -25.061 tors. eta vs tors. theta energy: -52.763 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -604.553668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.553668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.738585 (E_RNA) where: Base-Base interactions energy: -432.820 where: short stacking energy: -160.305 Base-Backbone interact. energy: -0.001 local terms energy: -173.813049 where: bonds (distance) C4'-P energy: -34.130 bonds (distance) P-C4' energy: -29.865 flat angles C4'-P-C4' energy: -32.696 flat angles P-C4'-P energy: -26.699 tors. eta vs tors. theta energy: -50.424 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.896 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -588.667966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.667966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.071582 (E_RNA) where: Base-Base interactions energy: -429.563 where: short stacking energy: -163.793 Base-Backbone interact. energy: -0.001 local terms energy: -160.558237 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -28.921 flat angles C4'-P-C4' energy: -31.004 flat angles P-C4'-P energy: -26.194 tors. eta vs tors. theta energy: -47.588 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.051 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -596.424070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.424070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.762575 (E_RNA) where: Base-Base interactions energy: -434.273 where: short stacking energy: -165.247 Base-Backbone interact. energy: -0.000 local terms energy: -162.489208 where: bonds (distance) C4'-P energy: -21.692 bonds (distance) P-C4' energy: -32.372 flat angles C4'-P-C4' energy: -34.017 flat angles P-C4'-P energy: -23.821 tors. eta vs tors. theta energy: -50.587 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: 2 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -569.256142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.256142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.570169 (E_RNA) where: Base-Base interactions energy: -419.135 where: short stacking energy: -159.203 Base-Backbone interact. energy: -0.001 local terms energy: -150.434550 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -27.668 flat angles C4'-P-C4' energy: -30.676 flat angles P-C4'-P energy: -20.146 tors. eta vs tors. theta energy: -49.598 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: 9 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -534.080034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.080034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.605877 (E_RNA) where: Base-Base interactions energy: -387.933 where: short stacking energy: -138.210 Base-Backbone interact. energy: -0.626 local terms energy: -146.046775 where: bonds (distance) C4'-P energy: -25.924 bonds (distance) P-C4' energy: -26.514 flat angles C4'-P-C4' energy: -32.481 flat angles P-C4'-P energy: -21.752 tors. eta vs tors. theta energy: -39.374 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: 10 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -526.031447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.031447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.266748 (E_RNA) where: Base-Base interactions energy: -389.700 where: short stacking energy: -140.123 Base-Backbone interact. energy: 1.252 local terms energy: -137.819496 where: bonds (distance) C4'-P energy: -18.712 bonds (distance) P-C4' energy: -28.579 flat angles C4'-P-C4' energy: -27.674 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -39.171 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -485.135738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.135738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.064847 (E_RNA) where: Base-Base interactions energy: -356.347 where: short stacking energy: -128.764 Base-Backbone interact. energy: 1.336 local terms energy: -131.053134 where: bonds (distance) C4'-P energy: -21.888 bonds (distance) P-C4' energy: -22.680 flat angles C4'-P-C4' energy: -30.420 flat angles P-C4'-P energy: -17.935 tors. eta vs tors. theta energy: -38.130 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: 1 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -488.206076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.206076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.948623 (E_RNA) where: Base-Base interactions energy: -370.774 where: short stacking energy: -138.252 Base-Backbone interact. energy: 2.138 local terms energy: -121.312032 where: bonds (distance) C4'-P energy: -20.053 bonds (distance) P-C4' energy: -19.496 flat angles C4'-P-C4' energy: -28.005 flat angles P-C4'-P energy: -17.526 tors. eta vs tors. theta energy: -36.232 Dist. restrs. and SS energy: 1.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -437.516449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.516449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.041838 (E_RNA) where: Base-Base interactions energy: -322.083 where: short stacking energy: -117.468 Base-Backbone interact. energy: -1.272 local terms energy: -123.687381 where: bonds (distance) C4'-P energy: -23.877 bonds (distance) P-C4' energy: -23.414 flat angles C4'-P-C4' energy: -23.773 flat angles P-C4'-P energy: -18.286 tors. eta vs tors. theta energy: -34.338 Dist. restrs. and SS energy: 9.525 (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: 3 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -603.408593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.408593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.655696 (E_RNA) where: Base-Base interactions energy: -440.404 where: short stacking energy: -166.282 Base-Backbone interact. energy: -0.001 local terms energy: -163.630929 where: bonds (distance) C4'-P energy: -22.691 bonds (distance) P-C4' energy: -30.205 flat angles C4'-P-C4' energy: -35.740 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -51.312 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -595.136551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.136551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.279659 (E_RNA) where: Base-Base interactions energy: -437.721 where: short stacking energy: -169.334 Base-Backbone interact. energy: -0.003 local terms energy: -157.555397 where: bonds (distance) C4'-P energy: -21.337 bonds (distance) P-C4' energy: -33.682 flat angles C4'-P-C4' energy: -32.487 flat angles P-C4'-P energy: -19.407 tors. eta vs tors. theta energy: -50.642 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -605.697696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.697696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.800332 (E_RNA) where: Base-Base interactions energy: -437.138 where: short stacking energy: -166.810 Base-Backbone interact. energy: -0.002 local terms energy: -169.601669 where: bonds (distance) C4'-P energy: -29.311 bonds (distance) P-C4' energy: -27.453 flat angles C4'-P-C4' energy: -35.611 flat angles P-C4'-P energy: -27.154 tors. eta vs tors. theta energy: -50.073 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.942 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -586.478396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.478396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.955335 (E_RNA) where: Base-Base interactions energy: -429.974 where: short stacking energy: -160.875 Base-Backbone interact. energy: -0.002 local terms energy: -156.978975 where: bonds (distance) C4'-P energy: -23.211 bonds (distance) P-C4' energy: -26.958 flat angles C4'-P-C4' energy: -34.821 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -49.343 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: 2 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -569.736784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.736784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.094252 (E_RNA) where: Base-Base interactions energy: -413.437 where: short stacking energy: -156.869 Base-Backbone interact. energy: -0.125 local terms energy: -156.531736 where: bonds (distance) C4'-P energy: -29.493 bonds (distance) P-C4' energy: -30.082 flat angles C4'-P-C4' energy: -27.816 flat angles P-C4'-P energy: -20.594 tors. eta vs tors. theta energy: -48.546 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: 9 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -532.613610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.613610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.454235 (E_RNA) where: Base-Base interactions energy: -410.924 where: short stacking energy: -150.958 Base-Backbone interact. energy: 0.305 local terms energy: -122.835084 where: bonds (distance) C4'-P energy: -22.114 bonds (distance) P-C4' energy: -11.064 flat angles C4'-P-C4' energy: -29.228 flat angles P-C4'-P energy: -18.269 tors. eta vs tors. theta energy: -42.160 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: 7, replica: 10 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -507.110943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.110943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.641971 (E_RNA) where: Base-Base interactions energy: -381.082 where: short stacking energy: -137.808 Base-Backbone interact. energy: 1.523 local terms energy: -130.083768 where: bonds (distance) C4'-P energy: -21.135 bonds (distance) P-C4' energy: -25.099 flat angles C4'-P-C4' energy: -25.689 flat angles P-C4'-P energy: -18.174 tors. eta vs tors. theta energy: -39.987 Dist. restrs. and SS energy: 2.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -492.048618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.048618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.116933 (E_RNA) where: Base-Base interactions energy: -383.174 where: short stacking energy: -150.026 Base-Backbone interact. energy: 0.448 local terms energy: -111.390937 where: bonds (distance) C4'-P energy: -16.237 bonds (distance) P-C4' energy: -20.799 flat angles C4'-P-C4' energy: -27.930 flat angles P-C4'-P energy: -11.364 tors. eta vs tors. theta energy: -35.062 Dist. restrs. and SS energy: 2.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -495.972830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.972830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.221522 (E_RNA) where: Base-Base interactions energy: -382.746 where: short stacking energy: -141.285 Base-Backbone interact. energy: -0.606 local terms energy: -114.870068 where: bonds (distance) C4'-P energy: -21.692 bonds (distance) P-C4' energy: -23.075 flat angles C4'-P-C4' energy: -22.638 flat angles P-C4'-P energy: -13.438 tors. eta vs tors. theta energy: -34.026 Dist. restrs. and SS energy: 2.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -465.755675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.755675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.722879 (E_RNA) where: Base-Base interactions energy: -346.350 where: short stacking energy: -131.228 Base-Backbone interact. energy: -0.422 local terms energy: -124.414470 where: bonds (distance) C4'-P energy: -23.546 bonds (distance) P-C4' energy: -22.360 flat angles C4'-P-C4' energy: -20.489 flat angles P-C4'-P energy: -20.527 tors. eta vs tors. theta energy: -37.492 Dist. restrs. and SS energy: 4.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -607.114337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.114337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.295812 (E_RNA) where: Base-Base interactions energy: -446.432 where: short stacking energy: -168.701 Base-Backbone interact. energy: -0.001 local terms energy: -160.862506 where: bonds (distance) C4'-P energy: -26.105 bonds (distance) P-C4' energy: -25.188 flat angles C4'-P-C4' energy: -34.304 flat angles P-C4'-P energy: -27.075 tors. eta vs tors. theta energy: -48.190 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -597.374497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.374497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.607120 (E_RNA) where: Base-Base interactions energy: -429.180 where: short stacking energy: -166.363 Base-Backbone interact. energy: -0.008 local terms energy: -168.418958 where: bonds (distance) C4'-P energy: -29.714 bonds (distance) P-C4' energy: -32.529 flat angles C4'-P-C4' energy: -29.554 flat angles P-C4'-P energy: -24.248 tors. eta vs tors. theta energy: -52.374 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: 5 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -586.973923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.973923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.405182 (E_RNA) where: Base-Base interactions energy: -424.457 where: short stacking energy: -162.521 Base-Backbone interact. energy: -0.056 local terms energy: -162.935352 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -29.753 flat angles C4'-P-C4' energy: -34.832 flat angles P-C4'-P energy: -23.154 tors. eta vs tors. theta energy: -50.133 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -583.952227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.952227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.216726 (E_RNA) where: Base-Base interactions energy: -422.905 where: short stacking energy: -159.294 Base-Backbone interact. energy: -0.042 local terms energy: -161.269506 where: bonds (distance) C4'-P energy: -26.626 bonds (distance) P-C4' energy: -30.065 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -21.707 tors. eta vs tors. theta energy: -51.192 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: 8 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -582.953248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.953248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.093336 (E_RNA) where: Base-Base interactions energy: -432.552 where: short stacking energy: -162.581 Base-Backbone interact. energy: -0.156 local terms energy: -150.384742 where: bonds (distance) C4'-P energy: -17.275 bonds (distance) P-C4' energy: -28.375 flat angles C4'-P-C4' energy: -29.044 flat angles P-C4'-P energy: -24.586 tors. eta vs tors. theta energy: -51.105 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -538.507039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.507039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.160150 (E_RNA) where: Base-Base interactions energy: -393.534 where: short stacking energy: -147.745 Base-Backbone interact. energy: -0.299 local terms energy: -146.327260 where: bonds (distance) C4'-P energy: -27.471 bonds (distance) P-C4' energy: -27.301 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -38.293 Dist. restrs. and SS energy: 1.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -527.252648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.252648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.674912 (E_RNA) where: Base-Base interactions energy: -396.272 where: short stacking energy: -141.191 Base-Backbone interact. energy: 4.163 local terms energy: -136.565643 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -22.688 flat angles C4'-P-C4' energy: -29.199 flat angles P-C4'-P energy: -20.896 tors. eta vs tors. theta energy: -42.483 Dist. restrs. and SS energy: 1.422 (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: 1 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -498.888681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.888681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.122713 (E_RNA) where: Base-Base interactions energy: -366.007 where: short stacking energy: -135.756 Base-Backbone interact. energy: 0.666 local terms energy: -134.781915 where: bonds (distance) C4'-P energy: -28.321 bonds (distance) P-C4' energy: -27.419 flat angles C4'-P-C4' energy: -25.328 flat angles P-C4'-P energy: -17.586 tors. eta vs tors. theta energy: -36.128 Dist. restrs. and SS energy: 1.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -494.779326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.779326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.179154 (E_RNA) where: Base-Base interactions energy: -367.151 where: short stacking energy: -137.432 Base-Backbone interact. energy: 0.579 local terms energy: -130.608010 where: bonds (distance) C4'-P energy: -21.700 bonds (distance) P-C4' energy: -24.925 flat angles C4'-P-C4' energy: -28.758 flat angles P-C4'-P energy: -18.461 tors. eta vs tors. theta energy: -36.765 Dist. restrs. and SS energy: 2.400 (S_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: 113 Temperature: 1.350000 Total energy: -449.184971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.184971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.255802 (E_RNA) where: Base-Base interactions energy: -346.244 where: short stacking energy: -124.432 Base-Backbone interact. energy: -0.232 local terms energy: -109.132125 where: bonds (distance) C4'-P energy: -13.287 bonds (distance) P-C4' energy: -23.904 flat angles C4'-P-C4' energy: -24.359 flat angles P-C4'-P energy: -11.575 tors. eta vs tors. theta energy: -36.006 Dist. restrs. and SS energy: 6.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -601.593481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.593481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.065156 (E_RNA) where: Base-Base interactions energy: -435.961 where: short stacking energy: -165.503 Base-Backbone interact. energy: -0.123 local terms energy: -165.981494 where: bonds (distance) C4'-P energy: -30.884 bonds (distance) P-C4' energy: -26.413 flat angles C4'-P-C4' energy: -30.778 flat angles P-C4'-P energy: -26.515 tors. eta vs tors. theta energy: -51.391 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -596.523644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.523644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.011068 (E_RNA) where: Base-Base interactions energy: -426.840 where: short stacking energy: -166.362 Base-Backbone interact. energy: -0.003 local terms energy: -170.168110 where: bonds (distance) C4'-P energy: -29.649 bonds (distance) P-C4' energy: -32.784 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -25.527 tors. eta vs tors. theta energy: -51.462 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -592.072043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.072043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.397287 (E_RNA) where: Base-Base interactions energy: -432.832 where: short stacking energy: -163.581 Base-Backbone interact. energy: -0.003 local terms energy: -159.562545 where: bonds (distance) C4'-P energy: -19.679 bonds (distance) P-C4' energy: -28.250 flat angles C4'-P-C4' energy: -34.044 flat angles P-C4'-P energy: -25.424 tors. eta vs tors. theta energy: -52.165 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -588.037624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.037624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.557572 (E_RNA) where: Base-Base interactions energy: -426.695 where: short stacking energy: -158.466 Base-Backbone interact. energy: -0.178 local terms energy: -162.359130 where: bonds (distance) C4'-P energy: -27.557 bonds (distance) P-C4' energy: -21.659 flat angles C4'-P-C4' energy: -35.034 flat angles P-C4'-P energy: -26.234 tors. eta vs tors. theta energy: -51.876 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.674 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -587.811326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.811326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.419367 (E_RNA) where: Base-Base interactions energy: -432.077 where: short stacking energy: -169.631 Base-Backbone interact. energy: -0.000 local terms energy: -156.341739 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -23.733 flat angles C4'-P-C4' energy: -31.685 flat angles P-C4'-P energy: -23.668 tors. eta vs tors. theta energy: -51.666 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: 6, replica: 10 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -549.470654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.470654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.862399 (E_RNA) where: Base-Base interactions energy: -402.180 where: short stacking energy: -148.039 Base-Backbone interact. energy: -1.375 local terms energy: -147.342195 where: bonds (distance) C4'-P energy: -29.422 bonds (distance) P-C4' energy: -28.094 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -18.758 tors. eta vs tors. theta energy: -38.721 Dist. restrs. and SS energy: 1.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -501.442406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.442406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.331769 (E_RNA) where: Base-Base interactions energy: -373.650 where: short stacking energy: -129.037 Base-Backbone interact. energy: 2.506 local terms energy: -131.186919 where: bonds (distance) C4'-P energy: -22.514 bonds (distance) P-C4' energy: -28.503 flat angles C4'-P-C4' energy: -31.006 flat angles P-C4'-P energy: -17.591 tors. eta vs tors. theta energy: -31.574 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: 8, replica: 9 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -522.368638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.368638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.505878 (E_RNA) where: Base-Base interactions energy: -396.878 where: short stacking energy: -141.754 Base-Backbone interact. energy: 0.158 local terms energy: -125.785299 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -23.721 flat angles C4'-P-C4' energy: -23.220 flat angles P-C4'-P energy: -18.129 tors. eta vs tors. theta energy: -37.527 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: 9, replica: 7 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -500.503976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.503976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.301350 (E_RNA) where: Base-Base interactions energy: -372.294 where: short stacking energy: -135.169 Base-Backbone interact. energy: -0.950 local terms energy: -128.057787 where: bonds (distance) C4'-P energy: -27.211 bonds (distance) P-C4' energy: -27.808 flat angles C4'-P-C4' energy: -24.264 flat angles P-C4'-P energy: -13.147 tors. eta vs tors. theta energy: -35.628 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -459.735986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.735986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.120316 (E_RNA) where: Base-Base interactions energy: -337.406 where: short stacking energy: -122.881 Base-Backbone interact. energy: -0.116 local terms energy: -128.058781 where: bonds (distance) C4'-P energy: -19.959 bonds (distance) P-C4' energy: -26.118 flat angles C4'-P-C4' energy: -31.618 flat angles P-C4'-P energy: -12.915 tors. eta vs tors. theta energy: -37.449 Dist. restrs. and SS energy: 5.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -606.122618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.122618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.432584 (E_RNA) where: Base-Base interactions energy: -433.319 where: short stacking energy: -164.572 Base-Backbone interact. energy: 0.585 local terms energy: -175.465512 where: bonds (distance) C4'-P energy: -30.652 bonds (distance) P-C4' energy: -29.727 flat angles C4'-P-C4' energy: -35.189 flat angles P-C4'-P energy: -27.921 tors. eta vs tors. theta energy: -51.977 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.767 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -608.246066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.246066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.375701 (E_RNA) where: Base-Base interactions energy: -443.984 where: short stacking energy: -164.725 Base-Backbone interact. energy: -0.001 local terms energy: -164.422079 where: bonds (distance) C4'-P energy: -27.743 bonds (distance) P-C4' energy: -30.503 flat angles C4'-P-C4' energy: -31.814 flat angles P-C4'-P energy: -25.037 tors. eta vs tors. theta energy: -49.326 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -582.810725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.810725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.425945 (E_RNA) where: Base-Base interactions energy: -423.169 where: short stacking energy: -159.604 Base-Backbone interact. energy: -0.007 local terms energy: -160.250401 where: bonds (distance) C4'-P energy: -28.106 bonds (distance) P-C4' energy: -28.240 flat angles C4'-P-C4' energy: -34.095 flat angles P-C4'-P energy: -19.456 tors. eta vs tors. theta energy: -50.355 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: 4, replica: 2 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -590.268003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.268003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.615985 (E_RNA) where: Base-Base interactions energy: -428.018 where: short stacking energy: -165.085 Base-Backbone interact. energy: -0.005 local terms energy: -162.592240 where: bonds (distance) C4'-P energy: -22.947 bonds (distance) P-C4' energy: -34.819 flat angles C4'-P-C4' energy: -29.682 flat angles P-C4'-P energy: -27.434 tors. eta vs tors. theta energy: -47.710 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -571.602074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.602074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.800195 (E_RNA) where: Base-Base interactions energy: -417.962 where: short stacking energy: -156.144 Base-Backbone interact. energy: 0.196 local terms energy: -154.033772 where: bonds (distance) C4'-P energy: -24.958 bonds (distance) P-C4' energy: -30.551 flat angles C4'-P-C4' energy: -28.703 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -46.284 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -550.611749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.611749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.508076 (E_RNA) where: Base-Base interactions energy: -408.097 where: short stacking energy: -145.933 Base-Backbone interact. energy: 4.201 local terms energy: -149.292549 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -25.317 flat angles C4'-P-C4' energy: -31.814 flat angles P-C4'-P energy: -25.602 tors. eta vs tors. theta energy: -38.412 Dist. restrs. and SS energy: 1.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.681 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -514.554095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.554095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.637587 (E_RNA) where: Base-Base interactions energy: -377.835 where: short stacking energy: -139.241 Base-Backbone interact. energy: 0.221 local terms energy: -139.023559 where: bonds (distance) C4'-P energy: -29.916 bonds (distance) P-C4' energy: -25.156 flat angles C4'-P-C4' energy: -30.637 flat angles P-C4'-P energy: -16.183 tors. eta vs tors. theta energy: -37.132 Dist. restrs. and SS energy: 2.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -511.809613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.809613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.773085 (E_RNA) where: Base-Base interactions energy: -383.733 where: short stacking energy: -137.026 Base-Backbone interact. energy: -0.846 local terms energy: -128.194166 where: bonds (distance) C4'-P energy: -18.192 bonds (distance) P-C4' energy: -26.365 flat angles C4'-P-C4' energy: -27.412 flat angles P-C4'-P energy: -18.535 tors. eta vs tors. theta energy: -37.691 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -497.081370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.081370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.538984 (E_RNA) where: Base-Base interactions energy: -370.255 where: short stacking energy: -128.147 Base-Backbone interact. energy: 0.635 local terms energy: -128.919190 where: bonds (distance) C4'-P energy: -25.418 bonds (distance) P-C4' energy: -25.904 flat angles C4'-P-C4' energy: -23.210 flat angles P-C4'-P energy: -18.680 tors. eta vs tors. theta energy: -35.707 Dist. restrs. and SS energy: 1.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -455.510767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.510767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.165982 (E_RNA) where: Base-Base interactions energy: -362.592 where: short stacking energy: -133.553 Base-Backbone interact. energy: -0.131 local terms energy: -95.830798 where: bonds (distance) C4'-P energy: -18.801 bonds (distance) P-C4' energy: -16.949 flat angles C4'-P-C4' energy: -16.379 flat angles P-C4'-P energy: -10.350 tors. eta vs tors. theta energy: -33.352 Dist. restrs. and SS energy: 2.655 (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: 4 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -604.483708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.483708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.522005 (E_RNA) where: Base-Base interactions energy: -441.673 where: short stacking energy: -167.177 Base-Backbone interact. energy: -0.172 local terms energy: -163.392216 where: bonds (distance) C4'-P energy: -28.168 bonds (distance) P-C4' energy: -27.475 flat angles C4'-P-C4' energy: -33.349 flat angles P-C4'-P energy: -22.345 tors. eta vs tors. theta energy: -52.055 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.716 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -600.889378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.889378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.061152 (E_RNA) where: Base-Base interactions energy: -429.528 where: short stacking energy: -160.017 Base-Backbone interact. energy: -0.000 local terms energy: -171.532567 where: bonds (distance) C4'-P energy: -31.257 bonds (distance) P-C4' energy: -33.451 flat angles C4'-P-C4' energy: -32.543 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -50.083 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: 2 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -588.175317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.175317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.270253 (E_RNA) where: Base-Base interactions energy: -428.266 where: short stacking energy: -160.434 Base-Backbone interact. energy: -0.280 local terms energy: -159.723689 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -32.796 flat angles C4'-P-C4' energy: -29.872 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: -47.700 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: 5 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -581.005803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.005803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.227375 (E_RNA) where: Base-Base interactions energy: -423.771 where: short stacking energy: -165.753 Base-Backbone interact. energy: -0.004 local terms energy: -157.452409 where: bonds (distance) C4'-P energy: -26.449 bonds (distance) P-C4' energy: -29.894 flat angles C4'-P-C4' energy: -28.884 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -49.235 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: 8 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -581.699653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.699653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.968345 (E_RNA) where: Base-Base interactions energy: -421.170 where: short stacking energy: -160.799 Base-Backbone interact. energy: -0.000 local terms energy: -160.798582 where: bonds (distance) C4'-P energy: -20.743 bonds (distance) P-C4' energy: -28.342 flat angles C4'-P-C4' energy: -34.256 flat angles P-C4'-P energy: -25.932 tors. eta vs tors. theta energy: -51.526 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -555.838427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.838427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.150776 (E_RNA) where: Base-Base interactions energy: -417.657 where: short stacking energy: -150.637 Base-Backbone interact. energy: 0.257 local terms energy: -139.751036 where: bonds (distance) C4'-P energy: -25.999 bonds (distance) P-C4' energy: -24.864 flat angles C4'-P-C4' energy: -28.842 flat angles P-C4'-P energy: -20.470 tors. eta vs tors. theta energy: -39.576 Dist. restrs. and SS energy: 1.312 (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: 9 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -508.322645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.322645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.789658 (E_RNA) where: Base-Base interactions energy: -388.362 where: short stacking energy: -141.075 Base-Backbone interact. energy: 5.285 local terms energy: -125.712629 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -19.274 flat angles C4'-P-C4' energy: -34.423 flat angles P-C4'-P energy: -16.011 tors. eta vs tors. theta energy: -30.788 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: 1 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -500.776016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.776016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.015907 (E_RNA) where: Base-Base interactions energy: -373.495 where: short stacking energy: -139.780 Base-Backbone interact. energy: 4.454 local terms energy: -132.974296 where: bonds (distance) C4'-P energy: -25.808 bonds (distance) P-C4' energy: -25.280 flat angles C4'-P-C4' energy: -30.673 flat angles P-C4'-P energy: -15.768 tors. eta vs tors. theta energy: -35.445 Dist. restrs. and SS energy: 1.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -464.546802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.546802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.415933 (E_RNA) where: Base-Base interactions energy: -351.180 where: short stacking energy: -130.296 Base-Backbone interact. energy: -0.624 local terms energy: -119.644140 where: bonds (distance) C4'-P energy: -27.778 bonds (distance) P-C4' energy: -20.558 flat angles C4'-P-C4' energy: -22.884 flat angles P-C4'-P energy: -15.747 tors. eta vs tors. theta energy: -32.678 Dist. restrs. and SS energy: 5.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.033 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -461.027925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.027925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.082386 (E_RNA) where: Base-Base interactions energy: -353.129 where: short stacking energy: -128.036 Base-Backbone interact. energy: -0.085 local terms energy: -110.868871 where: bonds (distance) C4'-P energy: -18.425 bonds (distance) P-C4' energy: -23.388 flat angles C4'-P-C4' energy: -16.836 flat angles P-C4'-P energy: -19.442 tors. eta vs tors. theta energy: -32.777 Dist. restrs. and SS energy: 3.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -603.279959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.279959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.582015 (E_RNA) where: Base-Base interactions energy: -440.789 where: short stacking energy: -165.438 Base-Backbone interact. energy: -0.001 local terms energy: -162.914718 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -33.557 flat angles C4'-P-C4' energy: -28.494 flat angles P-C4'-P energy: -22.112 tors. eta vs tors. theta energy: -51.573 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -587.709670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.709670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.828250 (E_RNA) where: Base-Base interactions energy: -434.032 where: short stacking energy: -162.592 Base-Backbone interact. energy: -0.001 local terms energy: -153.794936 where: bonds (distance) C4'-P energy: -20.721 bonds (distance) P-C4' energy: -27.665 flat angles C4'-P-C4' energy: -32.442 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -49.190 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: 3 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -585.230682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.230682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.428045 (E_RNA) where: Base-Base interactions energy: -428.746 where: short stacking energy: -154.778 Base-Backbone interact. energy: -0.002 local terms energy: -156.680100 where: bonds (distance) C4'-P energy: -27.254 bonds (distance) P-C4' energy: -27.846 flat angles C4'-P-C4' energy: -28.971 flat angles P-C4'-P energy: -25.715 tors. eta vs tors. theta energy: -46.894 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: 8 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -586.447137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.447137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.685427 (E_RNA) where: Base-Base interactions energy: -433.665 where: short stacking energy: -167.209 Base-Backbone interact. energy: -0.157 local terms energy: -152.863640 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -27.761 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -47.107 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: 5 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -577.745332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.745332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.971102 (E_RNA) where: Base-Base interactions energy: -424.071 where: short stacking energy: -159.313 Base-Backbone interact. energy: -0.004 local terms energy: -154.646878 where: bonds (distance) C4'-P energy: -21.866 bonds (distance) P-C4' energy: -29.237 flat angles C4'-P-C4' energy: -34.980 flat angles P-C4'-P energy: -19.255 tors. eta vs tors. theta energy: -49.310 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.751 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -554.143341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.143341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.949373 (E_RNA) where: Base-Base interactions energy: -405.611 where: short stacking energy: -149.315 Base-Backbone interact. energy: 0.557 local terms energy: -150.895453 where: bonds (distance) C4'-P energy: -25.042 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -31.664 flat angles P-C4'-P energy: -25.808 tors. eta vs tors. theta energy: -42.386 Dist. restrs. and SS energy: 1.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -527.244355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.244355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.111057 (E_RNA) where: Base-Base interactions energy: -386.506 where: short stacking energy: -140.821 Base-Backbone interact. energy: -0.316 local terms energy: -141.288908 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -17.286 flat angles C4'-P-C4' energy: -30.727 flat angles P-C4'-P energy: -22.962 tors. eta vs tors. theta energy: -42.089 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -490.751730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.751730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.969316 (E_RNA) where: Base-Base interactions energy: -372.192 where: short stacking energy: -133.031 Base-Backbone interact. energy: 0.475 local terms energy: -122.251967 where: bonds (distance) C4'-P energy: -16.165 bonds (distance) P-C4' energy: -24.082 flat angles C4'-P-C4' energy: -30.410 flat angles P-C4'-P energy: -16.247 tors. eta vs tors. theta energy: -35.348 Dist. restrs. and SS energy: 3.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -464.694622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.694622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.715096 (E_RNA) where: Base-Base interactions energy: -351.292 where: short stacking energy: -127.227 Base-Backbone interact. energy: -0.307 local terms energy: -118.116399 where: bonds (distance) C4'-P energy: -25.764 bonds (distance) P-C4' energy: -25.624 flat angles C4'-P-C4' energy: -23.412 flat angles P-C4'-P energy: -8.439 tors. eta vs tors. theta energy: -34.876 Dist. restrs. and SS energy: 5.020 (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: 7 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -476.487209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.487209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.890188 (E_RNA) where: Base-Base interactions energy: -357.489 where: short stacking energy: -130.828 Base-Backbone interact. energy: 0.339 local terms energy: -123.740500 where: bonds (distance) C4'-P energy: -27.877 bonds (distance) P-C4' energy: -25.855 flat angles C4'-P-C4' energy: -17.387 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: -32.511 Dist. restrs. and SS energy: 4.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -603.476743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.476743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.676421 (E_RNA) where: Base-Base interactions energy: -441.384 where: short stacking energy: -164.416 Base-Backbone interact. energy: -0.002 local terms energy: -162.450179 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -31.996 flat angles C4'-P-C4' energy: -31.260 flat angles P-C4'-P energy: -21.257 tors. eta vs tors. theta energy: -50.059 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -590.222273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.222273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.606081 (E_RNA) where: Base-Base interactions energy: -431.826 where: short stacking energy: -166.822 Base-Backbone interact. energy: -0.000 local terms energy: -159.478508 where: bonds (distance) C4'-P energy: -23.944 bonds (distance) P-C4' energy: -29.558 flat angles C4'-P-C4' energy: -32.849 flat angles P-C4'-P energy: -22.972 tors. eta vs tors. theta energy: -50.155 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.699 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -600.080254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.080254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.410521 (E_RNA) where: Base-Base interactions energy: -436.357 where: short stacking energy: -169.367 Base-Backbone interact. energy: -0.000 local terms energy: -164.052959 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -23.046 flat angles C4'-P-C4' energy: -35.619 flat angles P-C4'-P energy: -27.762 tors. eta vs tors. theta energy: -49.399 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -571.502856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.502856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.757087 (E_RNA) where: Base-Base interactions energy: -428.580 where: short stacking energy: -160.828 Base-Backbone interact. energy: -0.001 local terms energy: -143.176195 where: bonds (distance) C4'-P energy: -19.813 bonds (distance) P-C4' energy: -27.037 flat angles C4'-P-C4' energy: -28.520 flat angles P-C4'-P energy: -20.898 tors. eta vs tors. theta energy: -46.908 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -562.128964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.128964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.448146 (E_RNA) where: Base-Base interactions energy: -424.617 where: short stacking energy: -154.520 Base-Backbone interact. energy: -0.908 local terms energy: -137.923445 where: bonds (distance) C4'-P energy: -22.580 bonds (distance) P-C4' energy: -25.444 flat angles C4'-P-C4' energy: -28.382 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -41.159 Dist. restrs. and SS energy: 1.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -559.535621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.535621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.284668 (E_RNA) where: Base-Base interactions energy: -410.969 where: short stacking energy: -157.985 Base-Backbone interact. energy: -0.002 local terms energy: -149.313646 where: bonds (distance) C4'-P energy: -21.877 bonds (distance) P-C4' energy: -28.377 flat angles C4'-P-C4' energy: -27.051 flat angles P-C4'-P energy: -21.511 tors. eta vs tors. theta energy: -50.497 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: 7, replica: 9 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -529.169953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.169953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.239423 (E_RNA) where: Base-Base interactions energy: -391.355 where: short stacking energy: -145.017 Base-Backbone interact. energy: 0.032 local terms energy: -140.958458 where: bonds (distance) C4'-P energy: -24.638 bonds (distance) P-C4' energy: -28.376 flat angles C4'-P-C4' energy: -30.777 flat angles P-C4'-P energy: -18.659 tors. eta vs tors. theta energy: -38.509 Dist. restrs. and SS energy: 2.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.042 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -488.811441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.811441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.582650 (E_RNA) where: Base-Base interactions energy: -375.312 where: short stacking energy: -142.812 Base-Backbone interact. energy: -0.166 local terms energy: -115.104211 where: bonds (distance) C4'-P energy: -16.047 bonds (distance) P-C4' energy: -18.624 flat angles C4'-P-C4' energy: -29.516 flat angles P-C4'-P energy: -15.160 tors. eta vs tors. theta energy: -35.758 Dist. restrs. and SS energy: 1.771 (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: 7 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -485.295880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.295880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.763536 (E_RNA) where: Base-Base interactions energy: -372.428 where: short stacking energy: -135.388 Base-Backbone interact. energy: -0.102 local terms energy: -114.234212 where: bonds (distance) C4'-P energy: -20.647 bonds (distance) P-C4' energy: -17.254 flat angles C4'-P-C4' energy: -24.120 flat angles P-C4'-P energy: -16.898 tors. eta vs tors. theta energy: -35.315 Dist. restrs. and SS energy: 1.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -468.921250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.921250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.286639 (E_RNA) where: Base-Base interactions energy: -340.852 where: short stacking energy: -128.283 Base-Backbone interact. energy: 1.026 local terms energy: -132.460905 where: bonds (distance) C4'-P energy: -21.869 bonds (distance) P-C4' energy: -25.904 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -16.687 tors. eta vs tors. theta energy: -36.239 Dist. restrs. and SS energy: 3.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -612.455950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.455950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.748648 (E_RNA) where: Base-Base interactions energy: -449.777 where: short stacking energy: -169.986 Base-Backbone interact. energy: -0.001 local terms energy: -162.971091 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -28.281 flat angles C4'-P-C4' energy: -32.666 flat angles P-C4'-P energy: -25.174 tors. eta vs tors. theta energy: -52.059 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -599.348561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.348561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.594715 (E_RNA) where: Base-Base interactions energy: -432.103 where: short stacking energy: -164.747 Base-Backbone interact. energy: -0.006 local terms energy: -167.486601 where: bonds (distance) C4'-P energy: -30.624 bonds (distance) P-C4' energy: -32.383 flat angles C4'-P-C4' energy: -32.636 flat angles P-C4'-P energy: -22.635 tors. eta vs tors. theta energy: -49.208 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -587.638498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.638498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.867972 (E_RNA) where: Base-Base interactions energy: -430.881 where: short stacking energy: -161.033 Base-Backbone interact. energy: -0.001 local terms energy: -156.985844 where: bonds (distance) C4'-P energy: -26.786 bonds (distance) P-C4' energy: -28.156 flat angles C4'-P-C4' energy: -33.885 flat angles P-C4'-P energy: -20.351 tors. eta vs tors. theta energy: -47.809 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: 119 Temperature: 1.050000 Total energy: -572.675704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.675704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.915623 (E_RNA) where: Base-Base interactions energy: -424.771 where: short stacking energy: -164.490 Base-Backbone interact. energy: -0.867 local terms energy: -147.277274 where: bonds (distance) C4'-P energy: -28.235 bonds (distance) P-C4' energy: -25.785 flat angles C4'-P-C4' energy: -26.053 flat angles P-C4'-P energy: -18.845 tors. eta vs tors. theta energy: -48.359 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -537.033595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.033595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.370477 (E_RNA) where: Base-Base interactions energy: -401.858 where: short stacking energy: -158.920 Base-Backbone interact. energy: 0.539 local terms energy: -137.051122 where: bonds (distance) C4'-P energy: -17.742 bonds (distance) P-C4' energy: -30.945 flat angles C4'-P-C4' energy: -29.339 flat angles P-C4'-P energy: -18.840 tors. eta vs tors. theta energy: -40.185 Dist. restrs. and SS energy: 1.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -564.833339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.833339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.663787 (E_RNA) where: Base-Base interactions energy: -420.935 where: short stacking energy: -156.000 Base-Backbone interact. energy: -0.003 local terms energy: -144.725479 where: bonds (distance) C4'-P energy: -17.912 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -33.344 flat angles P-C4'-P energy: -20.459 tors. eta vs tors. theta energy: -48.023 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -516.889407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.889407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.775285 (E_RNA) where: Base-Base interactions energy: -384.563 where: short stacking energy: -138.132 Base-Backbone interact. energy: -0.628 local terms energy: -132.583794 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -24.554 flat angles C4'-P-C4' energy: -28.911 flat angles P-C4'-P energy: -15.502 tors. eta vs tors. theta energy: -38.251 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -495.007709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.007709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.743151 (E_RNA) where: Base-Base interactions energy: -378.380 where: short stacking energy: -132.638 Base-Backbone interact. energy: -0.024 local terms energy: -119.339504 where: bonds (distance) C4'-P energy: -10.851 bonds (distance) P-C4' energy: -25.600 flat angles C4'-P-C4' energy: -29.759 flat angles P-C4'-P energy: -15.991 tors. eta vs tors. theta energy: -37.137 Dist. restrs. and SS energy: 2.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -478.417130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.417130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.911655 (E_RNA) where: Base-Base interactions energy: -357.236 where: short stacking energy: -130.469 Base-Backbone interact. energy: -0.037 local terms energy: -123.638145 where: bonds (distance) C4'-P energy: -7.689 bonds (distance) P-C4' energy: -28.861 flat angles C4'-P-C4' energy: -30.802 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -37.090 Dist. restrs. and SS energy: 2.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -485.224695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.224695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.592895 (E_RNA) where: Base-Base interactions energy: -368.698 where: short stacking energy: -135.050 Base-Backbone interact. energy: 1.326 local terms energy: -120.680062 where: bonds (distance) C4'-P energy: -20.101 bonds (distance) P-C4' energy: -21.657 flat angles C4'-P-C4' energy: -31.908 flat angles P-C4'-P energy: -11.961 tors. eta vs tors. theta energy: -35.054 Dist. restrs. and SS energy: 2.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.459 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -605.953117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.953117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.021225 (E_RNA) where: Base-Base interactions energy: -434.646 where: short stacking energy: -163.676 Base-Backbone interact. energy: -0.000 local terms energy: -171.375376 where: bonds (distance) C4'-P energy: -32.301 bonds (distance) P-C4' energy: -26.775 flat angles C4'-P-C4' energy: -34.894 flat angles P-C4'-P energy: -26.765 tors. eta vs tors. theta energy: -50.641 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: 8 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -591.110490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.110490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.334233 (E_RNA) where: Base-Base interactions energy: -437.329 where: short stacking energy: -172.435 Base-Backbone interact. energy: -0.007 local terms energy: -153.997885 where: bonds (distance) C4'-P energy: -19.764 bonds (distance) P-C4' energy: -25.889 flat angles C4'-P-C4' energy: -33.958 flat angles P-C4'-P energy: -25.632 tors. eta vs tors. theta energy: -48.755 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: 120 Temperature: 1.000000 Total energy: -586.184769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.184769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.438181 (E_RNA) where: Base-Base interactions energy: -429.075 where: short stacking energy: -162.389 Base-Backbone interact. energy: -0.001 local terms energy: -157.551960 where: bonds (distance) C4'-P energy: -25.109 bonds (distance) P-C4' energy: -30.754 flat angles C4'-P-C4' energy: -30.498 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -49.782 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -577.571671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.571671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.689596 (E_RNA) where: Base-Base interactions energy: -427.452 where: short stacking energy: -158.477 Base-Backbone interact. energy: -0.001 local terms energy: -150.428247 where: bonds (distance) C4'-P energy: -21.154 bonds (distance) P-C4' energy: -29.849 flat angles C4'-P-C4' energy: -28.552 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: -48.813 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -573.340959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.340959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.326226 (E_RNA) where: Base-Base interactions energy: -420.558 where: short stacking energy: -163.012 Base-Backbone interact. energy: -0.007 local terms energy: -154.125878 where: bonds (distance) C4'-P energy: -28.305 bonds (distance) P-C4' energy: -24.079 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -23.448 tors. eta vs tors. theta energy: -48.638 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -539.967247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.967247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.228728 (E_RNA) where: Base-Base interactions energy: -404.567 where: short stacking energy: -153.183 Base-Backbone interact. energy: -1.847 local terms energy: -137.090125 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -23.479 flat angles C4'-P-C4' energy: -26.882 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -40.290 Dist. restrs. and SS energy: 3.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -507.653367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.653367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.202739 (E_RNA) where: Base-Base interactions energy: -378.920 where: short stacking energy: -145.191 Base-Backbone interact. energy: 4.455 local terms energy: -134.737875 where: bonds (distance) C4'-P energy: -21.739 bonds (distance) P-C4' energy: -23.584 flat angles C4'-P-C4' energy: -28.566 flat angles P-C4'-P energy: -21.411 tors. eta vs tors. theta energy: -39.437 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: 8, replica: 7 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -515.345240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.345240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.933258 (E_RNA) where: Base-Base interactions energy: -378.860 where: short stacking energy: -130.613 Base-Backbone interact. energy: 1.856 local terms energy: -138.929392 where: bonds (distance) C4'-P energy: -18.833 bonds (distance) P-C4' energy: -25.875 flat angles C4'-P-C4' energy: -32.449 flat angles P-C4'-P energy: -24.144 tors. eta vs tors. theta energy: -37.629 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -484.169704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.169704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.929188 (E_RNA) where: Base-Base interactions energy: -368.355 where: short stacking energy: -145.416 Base-Backbone interact. energy: -0.366 local terms energy: -119.208210 where: bonds (distance) C4'-P energy: -16.553 bonds (distance) P-C4' energy: -25.745 flat angles C4'-P-C4' energy: -24.131 flat angles P-C4'-P energy: -16.852 tors. eta vs tors. theta energy: -35.928 Dist. restrs. and SS energy: 3.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -481.150054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.150054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.465820 (E_RNA) where: Base-Base interactions energy: -361.130 where: short stacking energy: -129.380 Base-Backbone interact. energy: 2.098 local terms energy: -125.434297 where: bonds (distance) C4'-P energy: -26.401 bonds (distance) P-C4' energy: -27.678 flat angles C4'-P-C4' energy: -25.792 flat angles P-C4'-P energy: -12.347 tors. eta vs tors. theta energy: -33.216 Dist. restrs. and SS energy: 3.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -610.555854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.555854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.705624 (E_RNA) where: Base-Base interactions energy: -446.483 where: short stacking energy: -168.681 Base-Backbone interact. energy: -0.001 local terms energy: -164.221405 where: bonds (distance) C4'-P energy: -23.604 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -35.391 flat angles P-C4'-P energy: -26.870 tors. eta vs tors. theta energy: -51.989 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: 2 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -589.044129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.044129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.426040 (E_RNA) where: Base-Base interactions energy: -431.565 where: short stacking energy: -163.012 Base-Backbone interact. energy: -0.000 local terms energy: -157.860256 where: bonds (distance) C4'-P energy: -19.002 bonds (distance) P-C4' energy: -30.204 flat angles C4'-P-C4' energy: -32.615 flat angles P-C4'-P energy: -25.147 tors. eta vs tors. theta energy: -50.892 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: 8 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -590.944015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.944015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.069775 (E_RNA) where: Base-Base interactions energy: -436.840 where: short stacking energy: -168.411 Base-Backbone interact. energy: -0.004 local terms energy: -154.226299 where: bonds (distance) C4'-P energy: -24.105 bonds (distance) P-C4' energy: -27.935 flat angles C4'-P-C4' energy: -29.764 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -51.454 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -585.088137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.088137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.289614 (E_RNA) where: Base-Base interactions energy: -426.990 where: short stacking energy: -159.740 Base-Backbone interact. energy: -0.042 local terms energy: -158.258108 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -29.978 flat angles C4'-P-C4' energy: -29.686 flat angles P-C4'-P energy: -24.071 tors. eta vs tors. theta energy: -47.283 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: 3 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -569.548732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.548732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.863068 (E_RNA) where: Base-Base interactions energy: -424.975 where: short stacking energy: -161.941 Base-Backbone interact. energy: -0.002 local terms energy: -144.885761 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -28.527 flat angles P-C4'-P energy: -17.858 tors. eta vs tors. theta energy: -46.580 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: 9 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -514.996674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.996674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.592425 (E_RNA) where: Base-Base interactions energy: -379.369 where: short stacking energy: -137.590 Base-Backbone interact. energy: 0.879 local terms energy: -140.101995 where: bonds (distance) C4'-P energy: -19.226 bonds (distance) P-C4' energy: -32.854 flat angles C4'-P-C4' energy: -27.822 flat angles P-C4'-P energy: -19.901 tors. eta vs tors. theta energy: -40.299 Dist. restrs. and SS energy: 3.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -534.045216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.045216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.706505 (E_RNA) where: Base-Base interactions energy: -397.107 where: short stacking energy: -151.662 Base-Backbone interact. energy: -1.895 local terms energy: -136.704085 where: bonds (distance) C4'-P energy: -27.531 bonds (distance) P-C4' energy: -20.584 flat angles C4'-P-C4' energy: -26.690 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -37.710 Dist. restrs. and SS energy: 1.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -528.212088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.212088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.878572 (E_RNA) where: Base-Base interactions energy: -395.379 where: short stacking energy: -145.149 Base-Backbone interact. energy: -0.312 local terms energy: -133.187728 where: bonds (distance) C4'-P energy: -26.249 bonds (distance) P-C4' energy: -24.668 flat angles C4'-P-C4' energy: -25.645 flat angles P-C4'-P energy: -20.168 tors. eta vs tors. theta energy: -36.457 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -470.047642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.047642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.514391 (E_RNA) where: Base-Base interactions energy: -342.191 where: short stacking energy: -129.927 Base-Backbone interact. energy: -0.380 local terms energy: -129.943908 where: bonds (distance) C4'-P energy: -21.384 bonds (distance) P-C4' energy: -27.826 flat angles C4'-P-C4' energy: -22.397 flat angles P-C4'-P energy: -21.911 tors. eta vs tors. theta energy: -36.425 Dist. restrs. and SS energy: 2.467 (S_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: 121 Temperature: 1.350000 Total energy: -468.051559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.051559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.761140 (E_RNA) where: Base-Base interactions energy: -349.227 where: short stacking energy: -131.328 Base-Backbone interact. energy: 0.647 local terms energy: -122.181458 where: bonds (distance) C4'-P energy: -16.870 bonds (distance) P-C4' energy: -25.984 flat angles C4'-P-C4' energy: -26.391 flat angles P-C4'-P energy: -16.857 tors. eta vs tors. theta energy: -36.079 Dist. restrs. and SS energy: 2.710 (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: 2 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -601.782911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.782911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.050812 (E_RNA) where: Base-Base interactions energy: -441.379 where: short stacking energy: -165.105 Base-Backbone interact. energy: -0.001 local terms energy: -160.671059 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -28.645 flat angles C4'-P-C4' energy: -31.740 flat angles P-C4'-P energy: -26.035 tors. eta vs tors. theta energy: -49.817 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: 4 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -600.852619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.852619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.181351 (E_RNA) where: Base-Base interactions energy: -439.708 where: short stacking energy: -167.043 Base-Backbone interact. energy: -0.001 local terms energy: -161.472690 where: bonds (distance) C4'-P energy: -31.632 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -32.011 flat angles P-C4'-P energy: -20.336 tors. eta vs tors. theta energy: -50.878 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: 8 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -595.996584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.996584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.159061 (E_RNA) where: Base-Base interactions energy: -433.453 where: short stacking energy: -161.225 Base-Backbone interact. energy: -0.122 local terms energy: -162.583237 where: bonds (distance) C4'-P energy: -28.946 bonds (distance) P-C4' energy: -28.572 flat angles C4'-P-C4' energy: -31.431 flat angles P-C4'-P energy: -24.853 tors. eta vs tors. theta energy: -48.781 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -576.209626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.209626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.449471 (E_RNA) where: Base-Base interactions energy: -420.509 where: short stacking energy: -153.427 Base-Backbone interact. energy: -0.104 local terms energy: -155.836820 where: bonds (distance) C4'-P energy: -27.343 bonds (distance) P-C4' energy: -23.806 flat angles C4'-P-C4' energy: -33.435 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -49.464 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -546.750831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.750831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.188727 (E_RNA) where: Base-Base interactions energy: -403.954 where: short stacking energy: -143.338 Base-Backbone interact. energy: 1.458 local terms energy: -144.693073 where: bonds (distance) C4'-P energy: -24.857 bonds (distance) P-C4' energy: -19.614 flat angles C4'-P-C4' energy: -31.239 flat angles P-C4'-P energy: -27.415 tors. eta vs tors. theta energy: -41.567 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -565.325252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.325252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.392754 (E_RNA) where: Base-Base interactions energy: -418.289 where: short stacking energy: -155.248 Base-Backbone interact. energy: -0.002 local terms energy: -147.100917 where: bonds (distance) C4'-P energy: -24.968 bonds (distance) P-C4' energy: -22.636 flat angles C4'-P-C4' energy: -27.561 flat angles P-C4'-P energy: -24.401 tors. eta vs tors. theta energy: -47.535 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: 7, replica: 7 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -543.950083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.950083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.249631 (E_RNA) where: Base-Base interactions energy: -404.380 where: short stacking energy: -149.514 Base-Backbone interact. energy: 0.002 local terms energy: -139.871037 where: bonds (distance) C4'-P energy: -20.081 bonds (distance) P-C4' energy: -29.900 flat angles C4'-P-C4' energy: -28.063 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: -40.170 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -525.745952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.745952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.164707 (E_RNA) where: Base-Base interactions energy: -399.585 where: short stacking energy: -150.738 Base-Backbone interact. energy: 0.693 local terms energy: -129.226949 where: bonds (distance) C4'-P energy: -20.005 bonds (distance) P-C4' energy: -22.449 flat angles C4'-P-C4' energy: -24.005 flat angles P-C4'-P energy: -22.084 tors. eta vs tors. theta energy: -40.684 Dist. restrs. and SS energy: 1.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.955 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -493.815050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.815050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.285427 (E_RNA) where: Base-Base interactions energy: -356.088 where: short stacking energy: -135.500 Base-Backbone interact. energy: 1.200 local terms energy: -140.397201 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -22.272 flat angles C4'-P-C4' energy: -32.593 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -36.918 Dist. restrs. and SS energy: 1.470 (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: 1 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -465.936258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.936258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.568383 (E_RNA) where: Base-Base interactions energy: -342.672 where: short stacking energy: -123.330 Base-Backbone interact. energy: 1.607 local terms energy: -128.503059 where: bonds (distance) C4'-P energy: -22.708 bonds (distance) P-C4' energy: -29.338 flat angles C4'-P-C4' energy: -23.056 flat angles P-C4'-P energy: -14.749 tors. eta vs tors. theta energy: -38.653 Dist. restrs. and SS energy: 3.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -602.638117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.638117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.702387 (E_RNA) where: Base-Base interactions energy: -437.767 where: short stacking energy: -164.671 Base-Backbone interact. energy: -0.003 local terms energy: -165.985437 where: bonds (distance) C4'-P energy: -27.834 bonds (distance) P-C4' energy: -27.340 flat angles C4'-P-C4' energy: -34.271 flat angles P-C4'-P energy: -24.953 tors. eta vs tors. theta energy: -51.587 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.053 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -598.247808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.247808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.595783 (E_RNA) where: Base-Base interactions energy: -435.434 where: short stacking energy: -163.858 Base-Backbone interact. energy: -0.001 local terms energy: -163.161347 where: bonds (distance) C4'-P energy: -27.992 bonds (distance) P-C4' energy: -27.811 flat angles C4'-P-C4' energy: -34.175 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: -50.629 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: 8 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -587.771772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.771772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.060663 (E_RNA) where: Base-Base interactions energy: -423.316 where: short stacking energy: -157.790 Base-Backbone interact. energy: -0.001 local terms energy: -164.743738 where: bonds (distance) C4'-P energy: -24.599 bonds (distance) P-C4' energy: -29.521 flat angles C4'-P-C4' energy: -35.528 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -51.579 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: 9 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -550.101300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.101300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.734686 (E_RNA) where: Base-Base interactions energy: -397.559 where: short stacking energy: -146.264 Base-Backbone interact. energy: -0.474 local terms energy: -152.701196 where: bonds (distance) C4'-P energy: -28.664 bonds (distance) P-C4' energy: -25.775 flat angles C4'-P-C4' energy: -32.771 flat angles P-C4'-P energy: -25.067 tors. eta vs tors. theta energy: -40.424 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -562.704244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.704244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.140071 (E_RNA) where: Base-Base interactions energy: -414.272 where: short stacking energy: -156.590 Base-Backbone interact. energy: -0.002 local terms energy: -149.026628 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -25.890 flat angles C4'-P-C4' energy: -31.122 flat angles P-C4'-P energy: -19.029 tors. eta vs tors. theta energy: -48.633 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -565.497137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.497137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.626646 (E_RNA) where: Base-Base interactions energy: -414.809 where: short stacking energy: -155.757 Base-Backbone interact. energy: -0.013 local terms energy: -150.804380 where: bonds (distance) C4'-P energy: -17.677 bonds (distance) P-C4' energy: -31.319 flat angles C4'-P-C4' energy: -30.346 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: -49.685 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -540.463952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.463952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.755995 (E_RNA) where: Base-Base interactions energy: -408.905 where: short stacking energy: -144.782 Base-Backbone interact. energy: 1.138 local terms energy: -132.989183 where: bonds (distance) C4'-P energy: -21.786 bonds (distance) P-C4' energy: -25.090 flat angles C4'-P-C4' energy: -26.114 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -38.762 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: 8, replica: 6 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -515.006092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.006092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.380970 (E_RNA) where: Base-Base interactions energy: -380.830 where: short stacking energy: -139.566 Base-Backbone interact. energy: 0.001 local terms energy: -135.551972 where: bonds (distance) C4'-P energy: -27.375 bonds (distance) P-C4' energy: -21.122 flat angles C4'-P-C4' energy: -28.917 flat angles P-C4'-P energy: -19.415 tors. eta vs tors. theta energy: -38.723 Dist. restrs. and SS energy: 1.375 (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: 10 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -512.797154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.797154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.781068 (E_RNA) where: Base-Base interactions energy: -380.324 where: short stacking energy: -141.362 Base-Backbone interact. energy: -1.258 local terms energy: -132.199176 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -22.157 flat angles C4'-P-C4' energy: -31.000 flat angles P-C4'-P energy: -16.278 tors. eta vs tors. theta energy: -39.921 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -482.307353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.307353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.106503 (E_RNA) where: Base-Base interactions energy: -345.974 where: short stacking energy: -130.512 Base-Backbone interact. energy: -0.632 local terms energy: -139.499951 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -24.323 flat angles C4'-P-C4' energy: -29.273 flat angles P-C4'-P energy: -22.133 tors. eta vs tors. theta energy: -39.084 Dist. restrs. and SS energy: 3.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -608.550747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.550747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.807097 (E_RNA) where: Base-Base interactions energy: -441.885 where: short stacking energy: -167.917 Base-Backbone interact. energy: -0.166 local terms energy: -166.755603 where: bonds (distance) C4'-P energy: -26.470 bonds (distance) P-C4' energy: -31.852 flat angles C4'-P-C4' energy: -33.820 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -50.253 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -601.443399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.443399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.960279 (E_RNA) where: Base-Base interactions energy: -437.125 where: short stacking energy: -168.178 Base-Backbone interact. energy: -0.002 local terms energy: -165.505704 where: bonds (distance) C4'-P energy: -24.120 bonds (distance) P-C4' energy: -27.963 flat angles C4'-P-C4' energy: -34.948 flat angles P-C4'-P energy: -27.288 tors. eta vs tors. theta energy: -51.188 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.673 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -589.690402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.690402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.300476 (E_RNA) where: Base-Base interactions energy: -426.676 where: short stacking energy: -161.176 Base-Backbone interact. energy: -0.000 local terms energy: -163.624309 where: bonds (distance) C4'-P energy: -30.296 bonds (distance) P-C4' energy: -22.987 flat angles C4'-P-C4' energy: -32.258 flat angles P-C4'-P energy: -27.442 tors. eta vs tors. theta energy: -50.640 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -548.496673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.496673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.726422 (E_RNA) where: Base-Base interactions energy: -406.727 where: short stacking energy: -150.676 Base-Backbone interact. energy: 1.601 local terms energy: -144.601259 where: bonds (distance) C4'-P energy: -22.907 bonds (distance) P-C4' energy: -26.572 flat angles C4'-P-C4' energy: -30.594 flat angles P-C4'-P energy: -23.885 tors. eta vs tors. theta energy: -40.643 Dist. restrs. and SS energy: 1.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -567.766417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.766417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.907076 (E_RNA) where: Base-Base interactions energy: -417.474 where: short stacking energy: -155.980 Base-Backbone interact. energy: -0.000 local terms energy: -150.809998 where: bonds (distance) C4'-P energy: -23.980 bonds (distance) P-C4' energy: -25.530 flat angles C4'-P-C4' energy: -26.931 flat angles P-C4'-P energy: -27.181 tors. eta vs tors. theta energy: -47.188 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.377 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -563.050173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.050173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.349998 (E_RNA) where: Base-Base interactions energy: -412.004 where: short stacking energy: -151.753 Base-Backbone interact. energy: -0.000 local terms energy: -151.345488 where: bonds (distance) C4'-P energy: -26.688 bonds (distance) P-C4' energy: -23.322 flat angles C4'-P-C4' energy: -30.847 flat angles P-C4'-P energy: -23.092 tors. eta vs tors. theta energy: -47.396 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: 6 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -515.142240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.142240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.419382 (E_RNA) where: Base-Base interactions energy: -375.938 where: short stacking energy: -139.096 Base-Backbone interact. energy: -0.170 local terms energy: -140.310862 where: bonds (distance) C4'-P energy: -21.995 bonds (distance) P-C4' energy: -29.693 flat angles C4'-P-C4' energy: -30.583 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -39.087 Dist. restrs. and SS energy: 1.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -512.157303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.157303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.217100 (E_RNA) where: Base-Base interactions energy: -376.170 where: short stacking energy: -139.266 Base-Backbone interact. energy: -0.154 local terms energy: -136.892685 where: bonds (distance) C4'-P energy: -16.799 bonds (distance) P-C4' energy: -24.462 flat angles C4'-P-C4' energy: -32.573 flat angles P-C4'-P energy: -22.258 tors. eta vs tors. theta energy: -40.801 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -519.311173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.311173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.257810 (E_RNA) where: Base-Base interactions energy: -383.433 where: short stacking energy: -136.091 Base-Backbone interact. energy: 0.048 local terms energy: -137.873598 where: bonds (distance) C4'-P energy: -25.404 bonds (distance) P-C4' energy: -27.025 flat angles C4'-P-C4' energy: -30.143 flat angles P-C4'-P energy: -16.930 tors. eta vs tors. theta energy: -38.372 Dist. restrs. and SS energy: 1.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -476.086459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.086459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.533203 (E_RNA) where: Base-Base interactions energy: -353.836 where: short stacking energy: -132.441 Base-Backbone interact. energy: -0.229 local terms energy: -123.468119 where: bonds (distance) C4'-P energy: -16.068 bonds (distance) P-C4' energy: -30.864 flat angles C4'-P-C4' energy: -28.902 flat angles P-C4'-P energy: -11.620 tors. eta vs tors. theta energy: -36.014 Dist. restrs. and SS energy: 1.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -608.108678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.108678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.416607 (E_RNA) where: Base-Base interactions energy: -438.671 where: short stacking energy: -169.280 Base-Backbone interact. energy: -0.001 local terms energy: -169.744481 where: bonds (distance) C4'-P energy: -27.343 bonds (distance) P-C4' energy: -30.745 flat angles C4'-P-C4' energy: -36.084 flat angles P-C4'-P energy: -24.355 tors. eta vs tors. theta energy: -51.218 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: 8 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -598.126131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.126131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.243400 (E_RNA) where: Base-Base interactions energy: -432.080 where: short stacking energy: -165.846 Base-Backbone interact. energy: -0.000 local terms energy: -166.162541 where: bonds (distance) C4'-P energy: -28.642 bonds (distance) P-C4' energy: -29.272 flat angles C4'-P-C4' energy: -33.552 flat angles P-C4'-P energy: -25.578 tors. eta vs tors. theta energy: -49.119 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: 2 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -592.510325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.510325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.586460 (E_RNA) where: Base-Base interactions energy: -437.005 where: short stacking energy: -168.030 Base-Backbone interact. energy: 1.498 local terms energy: -157.079683 where: bonds (distance) C4'-P energy: -27.937 bonds (distance) P-C4' energy: -27.818 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -49.688 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -587.403060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.403060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.561540 (E_RNA) where: Base-Base interactions energy: -429.861 where: short stacking energy: -161.117 Base-Backbone interact. energy: -0.002 local terms energy: -158.796217 where: bonds (distance) C4'-P energy: -21.806 bonds (distance) P-C4' energy: -29.970 flat angles C4'-P-C4' energy: -31.652 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -51.278 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.097 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -539.633094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.633094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.101050 (E_RNA) where: Base-Base interactions energy: -403.992 where: short stacking energy: -144.402 Base-Backbone interact. energy: -0.175 local terms energy: -135.934499 where: bonds (distance) C4'-P energy: -26.245 bonds (distance) P-C4' energy: -22.570 flat angles C4'-P-C4' energy: -25.259 flat angles P-C4'-P energy: -22.135 tors. eta vs tors. theta energy: -39.725 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -521.466881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.466881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.198727 (E_RNA) where: Base-Base interactions energy: -384.270 where: short stacking energy: -136.678 Base-Backbone interact. energy: 0.473 local terms energy: -138.401568 where: bonds (distance) C4'-P energy: -21.374 bonds (distance) P-C4' energy: -30.522 flat angles C4'-P-C4' energy: -26.778 flat angles P-C4'-P energy: -23.410 tors. eta vs tors. theta energy: -36.318 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: 7, replica: 3 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -558.288877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.288877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.377271 (E_RNA) where: Base-Base interactions energy: -412.146 where: short stacking energy: -153.753 Base-Backbone interact. energy: -0.003 local terms energy: -146.228686 where: bonds (distance) C4'-P energy: -19.594 bonds (distance) P-C4' energy: -26.818 flat angles C4'-P-C4' energy: -33.138 flat angles P-C4'-P energy: -17.613 tors. eta vs tors. theta energy: -49.066 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -515.855634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.855634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.448352 (E_RNA) where: Base-Base interactions energy: -382.335 where: short stacking energy: -137.590 Base-Backbone interact. energy: 1.401 local terms energy: -137.513754 where: bonds (distance) C4'-P energy: -28.565 bonds (distance) P-C4' energy: -23.004 flat angles C4'-P-C4' energy: -28.884 flat angles P-C4'-P energy: -16.913 tors. eta vs tors. theta energy: -40.148 Dist. restrs. and SS energy: 2.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -500.851502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.851502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.424263 (E_RNA) where: Base-Base interactions energy: -383.087 where: short stacking energy: -130.571 Base-Backbone interact. energy: -0.731 local terms energy: -117.606237 where: bonds (distance) C4'-P energy: -11.997 bonds (distance) P-C4' energy: -17.871 flat angles C4'-P-C4' energy: -26.191 flat angles P-C4'-P energy: -24.558 tors. eta vs tors. theta energy: -36.989 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: 1 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -481.033945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.033945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.947851 (E_RNA) where: Base-Base interactions energy: -365.210 where: short stacking energy: -131.727 Base-Backbone interact. energy: 0.985 local terms energy: -118.723019 where: bonds (distance) C4'-P energy: -26.224 bonds (distance) P-C4' energy: -20.300 flat angles C4'-P-C4' energy: -28.374 flat angles P-C4'-P energy: -12.421 tors. eta vs tors. theta energy: -31.405 Dist. restrs. and SS energy: 1.914 (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: 8 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -608.265339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.265339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.608238 (E_RNA) where: Base-Base interactions energy: -437.231 where: short stacking energy: -168.315 Base-Backbone interact. energy: -0.002 local terms energy: -171.375153 where: bonds (distance) C4'-P energy: -30.306 bonds (distance) P-C4' energy: -31.857 flat angles C4'-P-C4' energy: -33.226 flat angles P-C4'-P energy: -26.447 tors. eta vs tors. theta energy: -49.540 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -596.708536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.708536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.960064 (E_RNA) where: Base-Base interactions energy: -423.411 where: short stacking energy: -165.955 Base-Backbone interact. energy: -0.158 local terms energy: -173.391513 where: bonds (distance) C4'-P energy: -28.281 bonds (distance) P-C4' energy: -33.739 flat angles C4'-P-C4' energy: -35.846 flat angles P-C4'-P energy: -26.214 tors. eta vs tors. theta energy: -49.312 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: 126 Temperature: 1.000000 Total energy: -592.127400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.127400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.203663 (E_RNA) where: Base-Base interactions energy: -423.953 where: short stacking energy: -162.306 Base-Backbone interact. energy: -0.002 local terms energy: -168.248702 where: bonds (distance) C4'-P energy: -28.425 bonds (distance) P-C4' energy: -29.252 flat angles C4'-P-C4' energy: -35.287 flat angles P-C4'-P energy: -25.611 tors. eta vs tors. theta energy: -49.674 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -577.886767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.886767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.062080 (E_RNA) where: Base-Base interactions energy: -428.055 where: short stacking energy: -159.435 Base-Backbone interact. energy: -0.042 local terms energy: -149.965083 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -23.560 flat angles C4'-P-C4' energy: -28.126 flat angles P-C4'-P energy: -24.402 tors. eta vs tors. theta energy: -50.661 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -548.636024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.636024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.838987 (E_RNA) where: Base-Base interactions energy: -411.339 where: short stacking energy: -150.845 Base-Backbone interact. energy: 2.338 local terms energy: -139.838667 where: bonds (distance) C4'-P energy: -28.314 bonds (distance) P-C4' energy: -18.672 flat angles C4'-P-C4' energy: -30.055 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -40.224 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -499.322623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.322623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.140280 (E_RNA) where: Base-Base interactions energy: -368.894 where: short stacking energy: -138.396 Base-Backbone interact. energy: -0.630 local terms energy: -131.615543 where: bonds (distance) C4'-P energy: -19.503 bonds (distance) P-C4' energy: -23.635 flat angles C4'-P-C4' energy: -32.220 flat angles P-C4'-P energy: -18.345 tors. eta vs tors. theta energy: -37.913 Dist. restrs. and SS energy: 1.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -531.037431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.037431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.095815 (E_RNA) where: Base-Base interactions energy: -404.597 where: short stacking energy: -143.823 Base-Backbone interact. energy: 2.755 local terms energy: -130.253853 where: bonds (distance) C4'-P energy: -17.589 bonds (distance) P-C4' energy: -24.409 flat angles C4'-P-C4' energy: -27.362 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: -38.262 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: 8, replica: 3 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -563.620849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.620849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.789649 (E_RNA) where: Base-Base interactions energy: -418.234 where: short stacking energy: -158.674 Base-Backbone interact. energy: -0.004 local terms energy: -145.551617 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -25.170 flat angles C4'-P-C4' energy: -27.808 flat angles P-C4'-P energy: -18.968 tors. eta vs tors. theta energy: -51.391 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: 126 Temperature: 1.300000 Total energy: -513.491640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.491640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.341183 (E_RNA) where: Base-Base interactions energy: -385.525 where: short stacking energy: -139.522 Base-Backbone interact. energy: 0.414 local terms energy: -129.230696 where: bonds (distance) C4'-P energy: -23.238 bonds (distance) P-C4' energy: -27.210 flat angles C4'-P-C4' energy: -26.224 flat angles P-C4'-P energy: -14.070 tors. eta vs tors. theta energy: -38.489 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -458.865203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.865203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.130793 (E_RNA) where: Base-Base interactions energy: -340.801 where: short stacking energy: -125.664 Base-Backbone interact. energy: -0.100 local terms energy: -120.229073 where: bonds (distance) C4'-P energy: -21.104 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -22.346 flat angles P-C4'-P energy: -14.386 tors. eta vs tors. theta energy: -35.144 Dist. restrs. and SS energy: 2.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -609.360461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.360461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.645088 (E_RNA) where: Base-Base interactions energy: -439.000 where: short stacking energy: -165.791 Base-Backbone interact. energy: -0.001 local terms energy: -170.644134 where: bonds (distance) C4'-P energy: -33.296 bonds (distance) P-C4' energy: -28.741 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -26.746 tors. eta vs tors. theta energy: -51.483 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -592.589380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.589380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.661383 (E_RNA) where: Base-Base interactions energy: -428.940 where: short stacking energy: -162.274 Base-Backbone interact. energy: -0.003 local terms energy: -163.717839 where: bonds (distance) C4'-P energy: -29.175 bonds (distance) P-C4' energy: -31.525 flat angles C4'-P-C4' energy: -34.296 flat angles P-C4'-P energy: -19.093 tors. eta vs tors. theta energy: -49.629 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -592.272830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.272830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.950828 (E_RNA) where: Base-Base interactions energy: -432.099 where: short stacking energy: -162.038 Base-Backbone interact. energy: -0.002 local terms energy: -160.849944 where: bonds (distance) C4'-P energy: -32.947 bonds (distance) P-C4' energy: -31.797 flat angles C4'-P-C4' energy: -27.150 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -47.959 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -580.378097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.378097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.823292 (E_RNA) where: Base-Base interactions energy: -431.422 where: short stacking energy: -163.092 Base-Backbone interact. energy: -0.618 local terms energy: -148.783078 where: bonds (distance) C4'-P energy: -25.262 bonds (distance) P-C4' energy: -22.735 flat angles C4'-P-C4' energy: -27.308 flat angles P-C4'-P energy: -24.569 tors. eta vs tors. theta energy: -48.910 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: 5, replica: 9 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -533.404011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.404011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.006372 (E_RNA) where: Base-Base interactions energy: -393.447 where: short stacking energy: -143.847 Base-Backbone interact. energy: 1.507 local terms energy: -142.066096 where: bonds (distance) C4'-P energy: -21.009 bonds (distance) P-C4' energy: -29.549 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -18.805 tors. eta vs tors. theta energy: -41.978 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: 7 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -532.684586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.684586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.387587 (E_RNA) where: Base-Base interactions energy: -395.058 where: short stacking energy: -141.910 Base-Backbone interact. energy: 1.171 local terms energy: -139.501146 where: bonds (distance) C4'-P energy: -26.559 bonds (distance) P-C4' energy: -28.808 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -15.395 tors. eta vs tors. theta energy: -37.348 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: 7, replica: 6 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -501.194484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.194484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.191062 (E_RNA) where: Base-Base interactions energy: -366.887 where: short stacking energy: -137.627 Base-Backbone interact. energy: 6.509 local terms energy: -142.812838 where: bonds (distance) C4'-P energy: -20.881 bonds (distance) P-C4' energy: -28.670 flat angles C4'-P-C4' energy: -28.041 flat angles P-C4'-P energy: -28.339 tors. eta vs tors. theta energy: -36.882 Dist. restrs. and SS energy: 1.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -552.510050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.510050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.904673 (E_RNA) where: Base-Base interactions energy: -414.424 where: short stacking energy: -157.382 Base-Backbone interact. energy: -0.001 local terms energy: -138.888738 where: bonds (distance) C4'-P energy: -19.819 bonds (distance) P-C4' energy: -22.336 flat angles C4'-P-C4' energy: -29.473 flat angles P-C4'-P energy: -19.043 tors. eta vs tors. theta energy: -48.218 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -522.203158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.203158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.784879 (E_RNA) where: Base-Base interactions energy: -397.484 where: short stacking energy: -142.850 Base-Backbone interact. energy: 1.406 local terms energy: -126.707006 where: bonds (distance) C4'-P energy: -22.825 bonds (distance) P-C4' energy: -21.208 flat angles C4'-P-C4' energy: -30.313 flat angles P-C4'-P energy: -14.484 tors. eta vs tors. theta energy: -37.877 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -482.692220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.692220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.445637 (E_RNA) where: Base-Base interactions energy: -362.679 where: short stacking energy: -130.783 Base-Backbone interact. energy: -0.042 local terms energy: -121.724934 where: bonds (distance) C4'-P energy: -18.192 bonds (distance) P-C4' energy: -25.520 flat angles C4'-P-C4' energy: -28.222 flat angles P-C4'-P energy: -18.156 tors. eta vs tors. theta energy: -31.635 Dist. restrs. and SS energy: 1.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -606.939910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.939910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.225860 (E_RNA) where: Base-Base interactions energy: -442.680 where: short stacking energy: -169.521 Base-Backbone interact. energy: -0.001 local terms energy: -164.544928 where: bonds (distance) C4'-P energy: -30.134 bonds (distance) P-C4' energy: -25.165 flat angles C4'-P-C4' energy: -30.191 flat angles P-C4'-P energy: -28.160 tors. eta vs tors. theta energy: -50.894 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -592.619844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.619844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.874487 (E_RNA) where: Base-Base interactions energy: -431.849 where: short stacking energy: -167.437 Base-Backbone interact. energy: 0.095 local terms energy: -161.119801 where: bonds (distance) C4'-P energy: -23.872 bonds (distance) P-C4' energy: -31.615 flat angles C4'-P-C4' energy: -28.992 flat angles P-C4'-P energy: -26.502 tors. eta vs tors. theta energy: -50.140 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: 128 Temperature: 1.000000 Total energy: -585.602809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.602809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.699790 (E_RNA) where: Base-Base interactions energy: -426.966 where: short stacking energy: -163.447 Base-Backbone interact. energy: -0.001 local terms energy: -158.732903 where: bonds (distance) C4'-P energy: -22.290 bonds (distance) P-C4' energy: -27.956 flat angles C4'-P-C4' energy: -32.262 flat angles P-C4'-P energy: -26.453 tors. eta vs tors. theta energy: -49.772 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -589.743483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.743483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.082661 (E_RNA) where: Base-Base interactions energy: -433.446 where: short stacking energy: -165.568 Base-Backbone interact. energy: -0.042 local terms energy: -156.594887 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -28.487 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -23.459 tors. eta vs tors. theta energy: -50.012 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: 7 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -555.730994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.730994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.650711 (E_RNA) where: Base-Base interactions energy: -414.207 where: short stacking energy: -152.577 Base-Backbone interact. energy: -0.437 local terms energy: -142.006806 where: bonds (distance) C4'-P energy: -20.300 bonds (distance) P-C4' energy: -28.151 flat angles C4'-P-C4' energy: -32.745 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -38.986 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -523.613324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.613324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.858544 (E_RNA) where: Base-Base interactions energy: -383.398 where: short stacking energy: -146.897 Base-Backbone interact. energy: -0.573 local terms energy: -140.888391 where: bonds (distance) C4'-P energy: -20.737 bonds (distance) P-C4' energy: -32.247 flat angles C4'-P-C4' energy: -27.946 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -39.540 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: 7, replica: 3 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -566.160761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.160761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.663569 (E_RNA) where: Base-Base interactions energy: -418.385 where: short stacking energy: -162.316 Base-Backbone interact. energy: -0.281 local terms energy: -147.997994 where: bonds (distance) C4'-P energy: -25.834 bonds (distance) P-C4' energy: -22.065 flat angles C4'-P-C4' energy: -33.414 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -44.767 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: 6 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -503.195515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.195515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.890041 (E_RNA) where: Base-Base interactions energy: -372.134 where: short stacking energy: -129.660 Base-Backbone interact. energy: 0.309 local terms energy: -133.065098 where: bonds (distance) C4'-P energy: -23.849 bonds (distance) P-C4' energy: -26.461 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -15.246 tors. eta vs tors. theta energy: -37.132 Dist. restrs. and SS energy: 1.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -507.455459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.455459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.153187 (E_RNA) where: Base-Base interactions energy: -381.717 where: short stacking energy: -136.180 Base-Backbone interact. energy: 1.643 local terms energy: -132.079064 where: bonds (distance) C4'-P energy: -20.634 bonds (distance) P-C4' energy: -26.551 flat angles C4'-P-C4' energy: -27.146 flat angles P-C4'-P energy: -20.475 tors. eta vs tors. theta energy: -37.274 Dist. restrs. and SS energy: 4.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -478.501859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.501859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.558475 (E_RNA) where: Base-Base interactions energy: -354.996 where: short stacking energy: -138.208 Base-Backbone interact. energy: -1.172 local terms energy: -127.390152 where: bonds (distance) C4'-P energy: -24.220 bonds (distance) P-C4' energy: -23.472 flat angles C4'-P-C4' energy: -24.857 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: -35.862 Dist. restrs. and SS energy: 5.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -610.652146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.652146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.892914 (E_RNA) where: Base-Base interactions energy: -441.136 where: short stacking energy: -170.010 Base-Backbone interact. energy: -0.001 local terms energy: -169.755528 where: bonds (distance) C4'-P energy: -29.095 bonds (distance) P-C4' energy: -29.736 flat angles C4'-P-C4' energy: -31.336 flat angles P-C4'-P energy: -28.226 tors. eta vs tors. theta energy: -51.362 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -595.946429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.946429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.058664 (E_RNA) where: Base-Base interactions energy: -439.232 where: short stacking energy: -164.726 Base-Backbone interact. energy: -0.001 local terms energy: -156.825584 where: bonds (distance) C4'-P energy: -25.385 bonds (distance) P-C4' energy: -24.919 flat angles C4'-P-C4' energy: -30.896 flat angles P-C4'-P energy: -25.540 tors. eta vs tors. theta energy: -50.086 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -589.334624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.334624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.614993 (E_RNA) where: Base-Base interactions energy: -424.964 where: short stacking energy: -165.239 Base-Backbone interact. energy: -0.128 local terms energy: -164.522556 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -29.509 flat angles C4'-P-C4' energy: -35.054 flat angles P-C4'-P energy: -23.411 tors. eta vs tors. theta energy: -51.489 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: 7 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -548.143082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.143082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.506076 (E_RNA) where: Base-Base interactions energy: -402.610 where: short stacking energy: -151.632 Base-Backbone interact. energy: -0.700 local terms energy: -145.195273 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -29.463 flat angles C4'-P-C4' energy: -27.896 flat angles P-C4'-P energy: -22.546 tors. eta vs tors. theta energy: -42.383 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -579.520409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.520409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.039649 (E_RNA) where: Base-Base interactions energy: -419.830 where: short stacking energy: -158.298 Base-Backbone interact. energy: -0.001 local terms energy: -160.208757 where: bonds (distance) C4'-P energy: -29.571 bonds (distance) P-C4' energy: -31.982 flat angles C4'-P-C4' energy: -28.718 flat angles P-C4'-P energy: -21.690 tors. eta vs tors. theta energy: -48.248 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -578.005799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.005799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.253046 (E_RNA) where: Base-Base interactions energy: -421.931 where: short stacking energy: -162.068 Base-Backbone interact. energy: -0.001 local terms energy: -156.320656 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -32.805 flat angles P-C4'-P energy: -26.251 tors. eta vs tors. theta energy: -48.909 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: 9 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -520.282367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.282367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.504006 (E_RNA) where: Base-Base interactions energy: -379.373 where: short stacking energy: -138.962 Base-Backbone interact. energy: 0.646 local terms energy: -143.776353 where: bonds (distance) C4'-P energy: -24.683 bonds (distance) P-C4' energy: -26.537 flat angles C4'-P-C4' energy: -25.938 flat angles P-C4'-P energy: -25.125 tors. eta vs tors. theta energy: -41.494 Dist. restrs. and SS energy: 2.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -509.138664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.138664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.253101 (E_RNA) where: Base-Base interactions energy: -390.531 where: short stacking energy: -141.511 Base-Backbone interact. energy: -0.061 local terms energy: -119.661013 where: bonds (distance) C4'-P energy: -17.056 bonds (distance) P-C4' energy: -11.048 flat angles C4'-P-C4' energy: -30.628 flat angles P-C4'-P energy: -22.817 tors. eta vs tors. theta energy: -38.113 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -500.513241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.513241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.985190 (E_RNA) where: Base-Base interactions energy: -376.672 where: short stacking energy: -132.453 Base-Backbone interact. energy: 2.475 local terms energy: -126.788525 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -25.435 flat angles C4'-P-C4' energy: -24.755 flat angles P-C4'-P energy: -16.999 tors. eta vs tors. theta energy: -35.848 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: 10, replica: 1 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -464.774416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.774416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.988219 (E_RNA) where: Base-Base interactions energy: -367.436 where: short stacking energy: -129.187 Base-Backbone interact. energy: -0.401 local terms energy: -101.150762 where: bonds (distance) C4'-P energy: -14.851 bonds (distance) P-C4' energy: -24.227 flat angles C4'-P-C4' energy: -18.334 flat angles P-C4'-P energy: -10.205 tors. eta vs tors. theta energy: -33.535 Dist. restrs. and SS energy: 4.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -606.590311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.590311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.660736 (E_RNA) where: Base-Base interactions energy: -434.323 where: short stacking energy: -165.927 Base-Backbone interact. energy: -0.000 local terms energy: -172.337177 where: bonds (distance) C4'-P energy: -32.374 bonds (distance) P-C4' energy: -26.930 flat angles C4'-P-C4' energy: -34.749 flat angles P-C4'-P energy: -28.560 tors. eta vs tors. theta energy: -49.725 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -591.949955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.949955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.131474 (E_RNA) where: Base-Base interactions energy: -444.188 where: short stacking energy: -170.962 Base-Backbone interact. energy: -0.014 local terms energy: -147.929439 where: bonds (distance) C4'-P energy: -26.321 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -27.205 flat angles P-C4'-P energy: -20.369 tors. eta vs tors. theta energy: -47.794 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: 130 Temperature: 1.000000 Total energy: -597.935464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.935464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.511657 (E_RNA) where: Base-Base interactions energy: -434.118 where: short stacking energy: -168.264 Base-Backbone interact. energy: -0.000 local terms energy: -164.392927 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -29.165 flat angles C4'-P-C4' energy: -33.299 flat angles P-C4'-P energy: -29.437 tors. eta vs tors. theta energy: -48.107 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: 4, replica: 7 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -552.655332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.655332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.903452 (E_RNA) where: Base-Base interactions energy: -410.493 where: short stacking energy: -152.616 Base-Backbone interact. energy: 1.364 local terms energy: -143.774355 where: bonds (distance) C4'-P energy: -24.073 bonds (distance) P-C4' energy: -25.258 flat angles C4'-P-C4' energy: -32.874 flat angles P-C4'-P energy: -19.854 tors. eta vs tors. theta energy: -41.715 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: 130 Temperature: 1.100000 Total energy: -576.349068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.349068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.786246 (E_RNA) where: Base-Base interactions energy: -427.798 where: short stacking energy: -166.227 Base-Backbone interact. energy: -0.042 local terms energy: -148.946786 where: bonds (distance) C4'-P energy: -22.004 bonds (distance) P-C4' energy: -23.593 flat angles C4'-P-C4' energy: -31.343 flat angles P-C4'-P energy: -22.901 tors. eta vs tors. theta energy: -49.106 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -577.181506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.181506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.290636 (E_RNA) where: Base-Base interactions energy: -430.817 where: short stacking energy: -162.765 Base-Backbone interact. energy: -0.002 local terms energy: -146.471690 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -25.188 flat angles C4'-P-C4' energy: -29.755 flat angles P-C4'-P energy: -18.843 tors. eta vs tors. theta energy: -47.764 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: 9 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -531.890128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.890128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.661582 (E_RNA) where: Base-Base interactions energy: -405.123 where: short stacking energy: -140.069 Base-Backbone interact. energy: 2.275 local terms energy: -129.813379 where: bonds (distance) C4'-P energy: -19.684 bonds (distance) P-C4' energy: -22.789 flat angles C4'-P-C4' energy: -29.132 flat angles P-C4'-P energy: -19.297 tors. eta vs tors. theta energy: -38.911 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -505.399219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.399219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.472933 (E_RNA) where: Base-Base interactions energy: -383.999 where: short stacking energy: -143.744 Base-Backbone interact. energy: 5.222 local terms energy: -128.696581 where: bonds (distance) C4'-P energy: -29.244 bonds (distance) P-C4' energy: -20.829 flat angles C4'-P-C4' energy: -25.220 flat angles P-C4'-P energy: -15.388 tors. eta vs tors. theta energy: -38.016 Dist. restrs. and SS energy: 2.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -493.568118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.568118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.082844 (E_RNA) where: Base-Base interactions energy: -365.057 where: short stacking energy: -128.646 Base-Backbone interact. energy: 0.713 local terms energy: -131.738630 where: bonds (distance) C4'-P energy: -24.265 bonds (distance) P-C4' energy: -28.303 flat angles C4'-P-C4' energy: -22.890 flat angles P-C4'-P energy: -18.689 tors. eta vs tors. theta energy: -37.591 Dist. restrs. and SS energy: 2.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -457.441084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.441084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.065346 (E_RNA) where: Base-Base interactions energy: -342.778 where: short stacking energy: -128.410 Base-Backbone interact. energy: -0.204 local terms energy: -119.083347 where: bonds (distance) C4'-P energy: -26.569 bonds (distance) P-C4' energy: -15.267 flat angles C4'-P-C4' energy: -28.145 flat angles P-C4'-P energy: -16.107 tors. eta vs tors. theta energy: -32.994 Dist. restrs. and SS energy: 4.624 (S_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: 131 Temperature: 0.900000 Total energy: -605.477829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.477829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.798475 (E_RNA) where: Base-Base interactions energy: -442.306 where: short stacking energy: -167.783 Base-Backbone interact. energy: -0.046 local terms energy: -163.446679 where: bonds (distance) C4'-P energy: -30.965 bonds (distance) P-C4' energy: -27.387 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -22.649 tors. eta vs tors. theta energy: -52.674 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: 2 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -594.646408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.646408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.060610 (E_RNA) where: Base-Base interactions energy: -430.789 where: short stacking energy: -162.789 Base-Backbone interact. energy: -0.000 local terms energy: -164.271226 where: bonds (distance) C4'-P energy: -29.402 bonds (distance) P-C4' energy: -25.127 flat angles C4'-P-C4' energy: -33.764 flat angles P-C4'-P energy: -24.506 tors. eta vs tors. theta energy: -51.472 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -589.461500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.461500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.559852 (E_RNA) where: Base-Base interactions energy: -427.140 where: short stacking energy: -156.390 Base-Backbone interact. energy: -0.004 local terms energy: -162.416263 where: bonds (distance) C4'-P energy: -18.634 bonds (distance) P-C4' energy: -32.967 flat angles C4'-P-C4' energy: -32.495 flat angles P-C4'-P energy: -25.457 tors. eta vs tors. theta energy: -52.863 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: 4, replica: 3 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -583.624198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.624198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.069570 (E_RNA) where: Base-Base interactions energy: -432.235 where: short stacking energy: -165.613 Base-Backbone interact. energy: -0.002 local terms energy: -151.832969 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -28.510 flat angles C4'-P-C4' energy: -27.882 flat angles P-C4'-P energy: -24.265 tors. eta vs tors. theta energy: -47.408 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: 5, replica: 7 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -536.892800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.892800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.324061 (E_RNA) where: Base-Base interactions energy: -396.804 where: short stacking energy: -140.168 Base-Backbone interact. energy: -0.275 local terms energy: -141.245472 where: bonds (distance) C4'-P energy: -28.830 bonds (distance) P-C4' energy: -19.279 flat angles C4'-P-C4' energy: -29.743 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -40.826 Dist. restrs. and SS energy: 1.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -581.175281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.175281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.628860 (E_RNA) where: Base-Base interactions energy: -423.465 where: short stacking energy: -163.108 Base-Backbone interact. energy: -0.157 local terms energy: -158.006957 where: bonds (distance) C4'-P energy: -23.603 bonds (distance) P-C4' energy: -24.335 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -27.947 tors. eta vs tors. theta energy: -50.535 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -525.005384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.005384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.303842 (E_RNA) where: Base-Base interactions energy: -399.137 where: short stacking energy: -144.260 Base-Backbone interact. energy: -1.869 local terms energy: -126.047566 where: bonds (distance) C4'-P energy: -20.918 bonds (distance) P-C4' energy: -28.142 flat angles C4'-P-C4' energy: -21.903 flat angles P-C4'-P energy: -16.901 tors. eta vs tors. theta energy: -38.184 Dist. restrs. and SS energy: 1.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.750 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -499.983669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.983669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.954720 (E_RNA) where: Base-Base interactions energy: -383.235 where: short stacking energy: -149.525 Base-Backbone interact. energy: -0.072 local terms energy: -119.647130 where: bonds (distance) C4'-P energy: -21.646 bonds (distance) P-C4' energy: -20.822 flat angles C4'-P-C4' energy: -23.785 flat angles P-C4'-P energy: -15.626 tors. eta vs tors. theta energy: -37.768 Dist. restrs. and SS energy: 2.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -500.659236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.659236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.050018 (E_RNA) where: Base-Base interactions energy: -372.440 where: short stacking energy: -137.645 Base-Backbone interact. energy: 1.446 local terms energy: -133.894269 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -19.962 flat angles C4'-P-C4' energy: -31.005 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -35.740 Dist. restrs. and SS energy: 2.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.839 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -460.686558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.686558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.197876 (E_RNA) where: Base-Base interactions energy: -336.000 where: short stacking energy: -124.722 Base-Backbone interact. energy: 0.944 local terms energy: -129.141714 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -27.946 flat angles C4'-P-C4' energy: -22.021 flat angles P-C4'-P energy: -19.144 tors. eta vs tors. theta energy: -33.816 Dist. restrs. and SS energy: 3.511 (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: 2 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -599.745969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.745969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.234560 (E_RNA) where: Base-Base interactions energy: -440.847 where: short stacking energy: -167.948 Base-Backbone interact. energy: -0.042 local terms energy: -159.344924 where: bonds (distance) C4'-P energy: -29.711 bonds (distance) P-C4' energy: -27.723 flat angles C4'-P-C4' energy: -31.890 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -47.018 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: 2, replica: 8 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -592.604190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.604190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.743918 (E_RNA) where: Base-Base interactions energy: -433.248 where: short stacking energy: -160.973 Base-Backbone interact. energy: -0.000 local terms energy: -159.495231 where: bonds (distance) C4'-P energy: -30.047 bonds (distance) P-C4' energy: -32.021 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -15.982 tors. eta vs tors. theta energy: -49.751 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -592.822695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.822695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.194718 (E_RNA) where: Base-Base interactions energy: -424.775 where: short stacking energy: -161.722 Base-Backbone interact. energy: -0.001 local terms energy: -168.419082 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -33.992 flat angles C4'-P-C4' energy: -33.980 flat angles P-C4'-P energy: -23.274 tors. eta vs tors. theta energy: -50.830 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -583.008366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.008366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.348444 (E_RNA) where: Base-Base interactions energy: -428.027 where: short stacking energy: -167.477 Base-Backbone interact. energy: -0.003 local terms energy: -155.318694 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -23.558 flat angles C4'-P-C4' energy: -35.875 flat angles P-C4'-P energy: -24.963 tors. eta vs tors. theta energy: -47.962 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: 4 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -584.350340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.350340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.666107 (E_RNA) where: Base-Base interactions energy: -421.834 where: short stacking energy: -159.126 Base-Backbone interact. energy: -0.043 local terms energy: -162.789242 where: bonds (distance) C4'-P energy: -28.566 bonds (distance) P-C4' energy: -29.445 flat angles C4'-P-C4' energy: -29.651 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -51.009 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -546.168592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.168592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.563622 (E_RNA) where: Base-Base interactions energy: -410.668 where: short stacking energy: -148.307 Base-Backbone interact. energy: 1.510 local terms energy: -137.405109 where: bonds (distance) C4'-P energy: -21.492 bonds (distance) P-C4' energy: -19.484 flat angles C4'-P-C4' energy: -32.571 flat angles P-C4'-P energy: -25.170 tors. eta vs tors. theta energy: -38.688 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -520.750187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.750187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.296234 (E_RNA) where: Base-Base interactions energy: -390.206 where: short stacking energy: -144.459 Base-Backbone interact. energy: 0.091 local terms energy: -133.381997 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -23.541 flat angles C4'-P-C4' energy: -28.490 flat angles P-C4'-P energy: -17.137 tors. eta vs tors. theta energy: -41.333 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.201 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -489.485808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.485808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.648101 (E_RNA) where: Base-Base interactions energy: -358.355 where: short stacking energy: -127.915 Base-Backbone interact. energy: -1.216 local terms energy: -133.076347 where: bonds (distance) C4'-P energy: -26.465 bonds (distance) P-C4' energy: -18.473 flat angles C4'-P-C4' energy: -29.938 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: -38.490 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: 9, replica: 10 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -497.297274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.297274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.380136 (E_RNA) where: Base-Base interactions energy: -381.171 where: short stacking energy: -137.296 Base-Backbone interact. energy: 2.310 local terms energy: -122.159281 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -20.192 flat angles C4'-P-C4' energy: -26.956 flat angles P-C4'-P energy: -15.220 tors. eta vs tors. theta energy: -37.362 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.640 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -469.387406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.387406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.826055 (E_RNA) where: Base-Base interactions energy: -351.164 where: short stacking energy: -130.816 Base-Backbone interact. energy: -0.006 local terms energy: -119.655969 where: bonds (distance) C4'-P energy: -19.774 bonds (distance) P-C4' energy: -20.884 flat angles C4'-P-C4' energy: -25.976 flat angles P-C4'-P energy: -15.316 tors. eta vs tors. theta energy: -37.706 Dist. restrs. and SS energy: 1.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -603.437504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.437504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.541328 (E_RNA) where: Base-Base interactions energy: -440.241 where: short stacking energy: -167.791 Base-Backbone interact. energy: -0.003 local terms energy: -163.297597 where: bonds (distance) C4'-P energy: -25.231 bonds (distance) P-C4' energy: -32.113 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -24.303 tors. eta vs tors. theta energy: -50.685 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: 133 Temperature: 0.950000 Total energy: -587.405194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.405194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.494077 (E_RNA) where: Base-Base interactions energy: -428.171 where: short stacking energy: -164.532 Base-Backbone interact. energy: -0.330 local terms energy: -158.992861 where: bonds (distance) C4'-P energy: -25.811 bonds (distance) P-C4' energy: -25.128 flat angles C4'-P-C4' energy: -33.882 flat angles P-C4'-P energy: -25.161 tors. eta vs tors. theta energy: -49.011 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: 5 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -590.544271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.544271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.144041 (E_RNA) where: Base-Base interactions energy: -429.025 where: short stacking energy: -167.382 Base-Backbone interact. energy: -0.003 local terms energy: -162.116151 where: bonds (distance) C4'-P energy: -26.569 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -27.567 tors. eta vs tors. theta energy: -51.327 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: 4, replica: 4 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -584.707435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.707435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.005318 (E_RNA) where: Base-Base interactions energy: -430.393 where: short stacking energy: -164.117 Base-Backbone interact. energy: -0.292 local terms energy: -154.320132 where: bonds (distance) C4'-P energy: -18.213 bonds (distance) P-C4' energy: -29.004 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -27.105 tors. eta vs tors. theta energy: -49.501 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -573.328434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.328434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.786370 (E_RNA) where: Base-Base interactions energy: -419.171 where: short stacking energy: -161.639 Base-Backbone interact. energy: -0.002 local terms energy: -154.613473 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -25.647 flat angles C4'-P-C4' energy: -31.930 flat angles P-C4'-P energy: -22.147 tors. eta vs tors. theta energy: -50.432 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: 7 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -530.858031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.858031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.299383 (E_RNA) where: Base-Base interactions energy: -395.891 where: short stacking energy: -146.929 Base-Backbone interact. energy: -0.149 local terms energy: -136.259688 where: bonds (distance) C4'-P energy: -23.608 bonds (distance) P-C4' energy: -27.206 flat angles C4'-P-C4' energy: -26.100 flat angles P-C4'-P energy: -19.464 tors. eta vs tors. theta energy: -39.881 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: 7, replica: 9 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -536.350199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.350199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.869438 (E_RNA) where: Base-Base interactions energy: -403.293 where: short stacking energy: -145.524 Base-Backbone interact. energy: 2.790 local terms energy: -137.962495 where: bonds (distance) C4'-P energy: -19.292 bonds (distance) P-C4' energy: -23.678 flat angles C4'-P-C4' energy: -33.000 flat angles P-C4'-P energy: -21.733 tors. eta vs tors. theta energy: -40.259 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.596 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -498.734135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.734135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.193095 (E_RNA) where: Base-Base interactions energy: -373.593 where: short stacking energy: -137.957 Base-Backbone interact. energy: -0.508 local terms energy: -130.435950 where: bonds (distance) C4'-P energy: -19.800 bonds (distance) P-C4' energy: -30.985 flat angles C4'-P-C4' energy: -22.398 flat angles P-C4'-P energy: -19.977 tors. eta vs tors. theta energy: -37.275 Dist. restrs. and SS energy: 3.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.344 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -479.975121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.975121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.710661 (E_RNA) where: Base-Base interactions energy: -357.869 where: short stacking energy: -135.389 Base-Backbone interact. energy: 0.730 local terms energy: -126.571136 where: bonds (distance) C4'-P energy: -22.088 bonds (distance) P-C4' energy: -23.849 flat angles C4'-P-C4' energy: -23.991 flat angles P-C4'-P energy: -20.105 tors. eta vs tors. theta energy: -36.538 Dist. restrs. and SS energy: 3.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -468.409818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.409818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.847433 (E_RNA) where: Base-Base interactions energy: -349.535 where: short stacking energy: -131.576 Base-Backbone interact. energy: -0.292 local terms energy: -120.020089 where: bonds (distance) C4'-P energy: -13.086 bonds (distance) P-C4' energy: -24.298 flat angles C4'-P-C4' energy: -32.441 flat angles P-C4'-P energy: -15.980 tors. eta vs tors. theta energy: -34.215 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: 1, replica: 2 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -605.977739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.977739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.997960 (E_RNA) where: Base-Base interactions energy: -439.747 where: short stacking energy: -169.535 Base-Backbone interact. energy: -0.002 local terms energy: -166.248889 where: bonds (distance) C4'-P energy: -26.303 bonds (distance) P-C4' energy: -27.149 flat angles C4'-P-C4' energy: -33.874 flat angles P-C4'-P energy: -27.313 tors. eta vs tors. theta energy: -51.610 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -592.144690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.144690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.294661 (E_RNA) where: Base-Base interactions energy: -434.494 where: short stacking energy: -168.026 Base-Backbone interact. energy: -0.000 local terms energy: -157.800691 where: bonds (distance) C4'-P energy: -26.327 bonds (distance) P-C4' energy: -26.920 flat angles C4'-P-C4' energy: -33.688 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -49.246 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -590.921358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.921358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.077271 (E_RNA) where: Base-Base interactions energy: -429.506 where: short stacking energy: -163.930 Base-Backbone interact. energy: -0.002 local terms energy: -161.569161 where: bonds (distance) C4'-P energy: -24.265 bonds (distance) P-C4' energy: -28.851 flat angles C4'-P-C4' energy: -31.924 flat angles P-C4'-P energy: -25.195 tors. eta vs tors. theta energy: -51.334 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: 5 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -588.243040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.243040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.572364 (E_RNA) where: Base-Base interactions energy: -420.643 where: short stacking energy: -157.664 Base-Backbone interact. energy: -0.046 local terms energy: -167.884011 where: bonds (distance) C4'-P energy: -30.895 bonds (distance) P-C4' energy: -26.831 flat angles C4'-P-C4' energy: -33.784 flat angles P-C4'-P energy: -24.389 tors. eta vs tors. theta energy: -51.985 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -582.964671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.964671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.330648 (E_RNA) where: Base-Base interactions energy: -423.312 where: short stacking energy: -166.760 Base-Backbone interact. energy: -0.122 local terms energy: -159.896279 where: bonds (distance) C4'-P energy: -27.441 bonds (distance) P-C4' energy: -26.390 flat angles C4'-P-C4' energy: -29.423 flat angles P-C4'-P energy: -25.019 tors. eta vs tors. theta energy: -51.623 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: 134 Temperature: 1.150000 Total energy: -534.909248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.909248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.781282 (E_RNA) where: Base-Base interactions energy: -396.361 where: short stacking energy: -161.562 Base-Backbone interact. energy: 0.500 local terms energy: -140.919921 where: bonds (distance) C4'-P energy: -26.469 bonds (distance) P-C4' energy: -20.231 flat angles C4'-P-C4' energy: -30.251 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -40.434 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: 7, replica: 9 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -514.226331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.226331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.907685 (E_RNA) where: Base-Base interactions energy: -391.144 where: short stacking energy: -140.358 Base-Backbone interact. energy: 0.517 local terms energy: -125.280951 where: bonds (distance) C4'-P energy: -21.582 bonds (distance) P-C4' energy: -18.632 flat angles C4'-P-C4' energy: -26.815 flat angles P-C4'-P energy: -19.908 tors. eta vs tors. theta energy: -38.344 Dist. restrs. and SS energy: 1.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -493.782332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.782332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.143026 (E_RNA) where: Base-Base interactions energy: -372.741 where: short stacking energy: -135.604 Base-Backbone interact. energy: -0.495 local terms energy: -124.931220 where: bonds (distance) C4'-P energy: -22.428 bonds (distance) P-C4' energy: -16.633 flat angles C4'-P-C4' energy: -29.625 flat angles P-C4'-P energy: -18.633 tors. eta vs tors. theta energy: -37.612 Dist. restrs. and SS energy: 2.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.025 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -503.216399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.216399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.822307 (E_RNA) where: Base-Base interactions energy: -372.967 where: short stacking energy: -138.620 Base-Backbone interact. energy: 2.353 local terms energy: -134.208458 where: bonds (distance) C4'-P energy: -27.376 bonds (distance) P-C4' energy: -26.877 flat angles C4'-P-C4' energy: -24.849 flat angles P-C4'-P energy: -19.557 tors. eta vs tors. theta energy: -35.550 Dist. restrs. and SS energy: 1.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -460.064735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.064735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.662020 (E_RNA) where: Base-Base interactions energy: -366.344 where: short stacking energy: -131.348 Base-Backbone interact. energy: -0.029 local terms energy: -96.289232 where: bonds (distance) C4'-P energy: -18.232 bonds (distance) P-C4' energy: -15.890 flat angles C4'-P-C4' energy: -22.020 flat angles P-C4'-P energy: -4.470 tors. eta vs tors. theta energy: -35.678 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: 1, replica: 2 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -598.523254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.523254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.823395 (E_RNA) where: Base-Base interactions energy: -438.423 where: short stacking energy: -166.797 Base-Backbone interact. energy: -0.001 local terms energy: -160.399385 where: bonds (distance) C4'-P energy: -27.103 bonds (distance) P-C4' energy: -28.426 flat angles C4'-P-C4' energy: -33.048 flat angles P-C4'-P energy: -22.009 tors. eta vs tors. theta energy: -49.814 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: 4 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -603.911807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.911807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.047852 (E_RNA) where: Base-Base interactions energy: -439.131 where: short stacking energy: -164.087 Base-Backbone interact. energy: -0.361 local terms energy: -164.555235 where: bonds (distance) C4'-P energy: -26.899 bonds (distance) P-C4' energy: -31.106 flat angles C4'-P-C4' energy: -29.768 flat angles P-C4'-P energy: -25.746 tors. eta vs tors. theta energy: -51.036 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: 8 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -585.217834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.217834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.408985 (E_RNA) where: Base-Base interactions energy: -427.972 where: short stacking energy: -155.675 Base-Backbone interact. energy: -0.001 local terms energy: -157.436626 where: bonds (distance) C4'-P energy: -31.448 bonds (distance) P-C4' energy: -29.454 flat angles C4'-P-C4' energy: -27.775 flat angles P-C4'-P energy: -18.617 tors. eta vs tors. theta energy: -50.143 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: 3 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -580.642221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.642221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.858806 (E_RNA) where: Base-Base interactions energy: -424.829 where: short stacking energy: -157.455 Base-Backbone interact. energy: -0.000 local terms energy: -156.029003 where: bonds (distance) C4'-P energy: -27.825 bonds (distance) P-C4' energy: -26.017 flat angles C4'-P-C4' energy: -29.811 flat angles P-C4'-P energy: -23.291 tors. eta vs tors. theta energy: -49.085 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -581.424601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.424601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.621793 (E_RNA) where: Base-Base interactions energy: -419.964 where: short stacking energy: -161.487 Base-Backbone interact. energy: -0.018 local terms energy: -162.639203 where: bonds (distance) C4'-P energy: -30.569 bonds (distance) P-C4' energy: -28.113 flat angles C4'-P-C4' energy: -33.816 flat angles P-C4'-P energy: -20.814 tors. eta vs tors. theta energy: -49.328 Dist. restrs. and SS energy: 1.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -539.071744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.071744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.353658 (E_RNA) where: Base-Base interactions energy: -404.087 where: short stacking energy: -149.766 Base-Backbone interact. energy: 2.159 local terms energy: -138.425014 where: bonds (distance) C4'-P energy: -19.482 bonds (distance) P-C4' energy: -25.690 flat angles C4'-P-C4' energy: -31.682 flat angles P-C4'-P energy: -21.482 tors. eta vs tors. theta energy: -40.089 Dist. restrs. and SS energy: 1.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -528.276996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.276996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.308660 (E_RNA) where: Base-Base interactions energy: -404.418 where: short stacking energy: -146.303 Base-Backbone interact. energy: 0.571 local terms energy: -125.462391 where: bonds (distance) C4'-P energy: -17.344 bonds (distance) P-C4' energy: -16.234 flat angles C4'-P-C4' energy: -29.325 flat angles P-C4'-P energy: -24.480 tors. eta vs tors. theta energy: -38.079 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -501.051467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.051467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.149755 (E_RNA) where: Base-Base interactions energy: -371.332 where: short stacking energy: -141.708 Base-Backbone interact. energy: -0.411 local terms energy: -131.407556 where: bonds (distance) C4'-P energy: -22.020 bonds (distance) P-C4' energy: -23.401 flat angles C4'-P-C4' energy: -30.983 flat angles P-C4'-P energy: -19.126 tors. eta vs tors. theta energy: -35.877 Dist. restrs. and SS energy: 2.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -489.121143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.121143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.561929 (E_RNA) where: Base-Base interactions energy: -381.405 where: short stacking energy: -134.219 Base-Backbone interact. energy: 3.222 local terms energy: -111.817059 where: bonds (distance) C4'-P energy: -23.529 bonds (distance) P-C4' energy: -25.641 flat angles C4'-P-C4' energy: -18.834 flat angles P-C4'-P energy: -12.068 tors. eta vs tors. theta energy: -31.745 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.438 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -476.711461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.711461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.917745 (E_RNA) where: Base-Base interactions energy: -353.107 where: short stacking energy: -128.753 Base-Backbone interact. energy: -0.062 local terms energy: -128.038201 where: bonds (distance) C4'-P energy: -21.667 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -22.762 flat angles P-C4'-P energy: -19.921 tors. eta vs tors. theta energy: -36.985 Dist. restrs. and SS energy: 3.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.290 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -606.954064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.954064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.990942 (E_RNA) where: Base-Base interactions energy: -434.920 where: short stacking energy: -166.957 Base-Backbone interact. energy: -0.000 local terms energy: -172.071100 where: bonds (distance) C4'-P energy: -29.568 bonds (distance) P-C4' energy: -31.933 flat angles C4'-P-C4' energy: -32.933 flat angles P-C4'-P energy: -28.778 tors. eta vs tors. theta energy: -48.858 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -594.129282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.129282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.388169 (E_RNA) where: Base-Base interactions energy: -430.694 where: short stacking energy: -163.853 Base-Backbone interact. energy: -0.052 local terms energy: -163.642892 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -28.602 flat angles C4'-P-C4' energy: -32.286 flat angles P-C4'-P energy: -26.673 tors. eta vs tors. theta energy: -50.399 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: 8 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -587.266126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.266126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.533216 (E_RNA) where: Base-Base interactions energy: -427.843 where: short stacking energy: -161.042 Base-Backbone interact. energy: -0.215 local terms energy: -159.475648 where: bonds (distance) C4'-P energy: -31.220 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -31.226 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -50.344 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -587.015769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.015769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.391895 (E_RNA) where: Base-Base interactions energy: -435.859 where: short stacking energy: -165.664 Base-Backbone interact. energy: -0.027 local terms energy: -151.506087 where: bonds (distance) C4'-P energy: -31.190 bonds (distance) P-C4' energy: -23.520 flat angles C4'-P-C4' energy: -28.057 flat angles P-C4'-P energy: -20.570 tors. eta vs tors. theta energy: -48.170 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -548.985819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.985819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.144450 (E_RNA) where: Base-Base interactions energy: -409.943 where: short stacking energy: -150.002 Base-Backbone interact. energy: 0.039 local terms energy: -141.132684 where: bonds (distance) C4'-P energy: -18.131 bonds (distance) P-C4' energy: -26.714 flat angles C4'-P-C4' energy: -32.967 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -40.439 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.892 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -560.766675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.766675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.462570 (E_RNA) where: Base-Base interactions energy: -413.954 where: short stacking energy: -155.707 Base-Backbone interact. energy: -0.002 local terms energy: -147.506887 where: bonds (distance) C4'-P energy: -16.627 bonds (distance) P-C4' energy: -29.291 flat angles C4'-P-C4' energy: -31.069 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -47.315 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -514.180567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.180567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.982846 (E_RNA) where: Base-Base interactions energy: -389.844 where: short stacking energy: -147.502 Base-Backbone interact. energy: 0.449 local terms energy: -126.587119 where: bonds (distance) C4'-P energy: -22.527 bonds (distance) P-C4' energy: -24.770 flat angles C4'-P-C4' energy: -23.829 flat angles P-C4'-P energy: -14.076 tors. eta vs tors. theta energy: -41.385 Dist. restrs. and SS energy: 1.802 (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: 6 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -497.053247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.053247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.959254 (E_RNA) where: Base-Base interactions energy: -375.263 where: short stacking energy: -134.121 Base-Backbone interact. energy: -0.764 local terms energy: -122.931438 where: bonds (distance) C4'-P energy: -12.835 bonds (distance) P-C4' energy: -23.575 flat angles C4'-P-C4' energy: -33.366 flat angles P-C4'-P energy: -19.025 tors. eta vs tors. theta energy: -34.130 Dist. restrs. and SS energy: 1.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -485.160758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.160758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.165248 (E_RNA) where: Base-Base interactions energy: -351.363 where: short stacking energy: -121.587 Base-Backbone interact. energy: -0.186 local terms energy: -135.616444 where: bonds (distance) C4'-P energy: -29.146 bonds (distance) P-C4' energy: -23.462 flat angles C4'-P-C4' energy: -28.873 flat angles P-C4'-P energy: -18.006 tors. eta vs tors. theta energy: -36.129 Dist. restrs. and SS energy: 2.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -483.965553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.965553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.539152 (E_RNA) where: Base-Base interactions energy: -363.961 where: short stacking energy: -124.920 Base-Backbone interact. energy: 0.212 local terms energy: -124.790716 where: bonds (distance) C4'-P energy: -21.569 bonds (distance) P-C4' energy: -21.658 flat angles C4'-P-C4' energy: -22.445 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -38.387 Dist. restrs. and SS energy: 4.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -607.735355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.735355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.884684 (E_RNA) where: Base-Base interactions energy: -440.154 where: short stacking energy: -169.097 Base-Backbone interact. energy: -0.001 local terms energy: -167.730252 where: bonds (distance) C4'-P energy: -29.551 bonds (distance) P-C4' energy: -29.222 flat angles C4'-P-C4' energy: -35.191 flat angles P-C4'-P energy: -23.416 tors. eta vs tors. theta energy: -50.349 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -595.350294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.350294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.630005 (E_RNA) where: Base-Base interactions energy: -428.819 where: short stacking energy: -159.422 Base-Backbone interact. energy: -0.239 local terms energy: -166.571520 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -30.120 flat angles C4'-P-C4' energy: -33.812 flat angles P-C4'-P energy: -26.294 tors. eta vs tors. theta energy: -50.524 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: 2 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -596.582756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.582756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.876798 (E_RNA) where: Base-Base interactions energy: -432.476 where: short stacking energy: -163.864 Base-Backbone interact. energy: -0.000 local terms energy: -164.400645 where: bonds (distance) C4'-P energy: -31.307 bonds (distance) P-C4' energy: -29.953 flat angles C4'-P-C4' energy: -29.888 flat angles P-C4'-P energy: -23.338 tors. eta vs tors. theta energy: -49.914 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -579.772410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.772410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.104221 (E_RNA) where: Base-Base interactions energy: -419.589 where: short stacking energy: -162.363 Base-Backbone interact. energy: -0.009 local terms energy: -160.506176 where: bonds (distance) C4'-P energy: -29.342 bonds (distance) P-C4' energy: -32.230 flat angles C4'-P-C4' energy: -26.675 flat angles P-C4'-P energy: -22.768 tors. eta vs tors. theta energy: -49.490 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -542.691262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.691262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.355707 (E_RNA) where: Base-Base interactions energy: -404.545 where: short stacking energy: -145.231 Base-Backbone interact. energy: -0.333 local terms energy: -138.656557 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -29.208 flat angles C4'-P-C4' energy: -29.700 flat angles P-C4'-P energy: -14.957 tors. eta vs tors. theta energy: -40.076 Dist. restrs. and SS energy: 0.664 (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: 5 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -562.867126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.867126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.124578 (E_RNA) where: Base-Base interactions energy: -415.564 where: short stacking energy: -157.212 Base-Backbone interact. energy: -0.011 local terms energy: -147.550028 where: bonds (distance) C4'-P energy: -26.996 bonds (distance) P-C4' energy: -22.731 flat angles C4'-P-C4' energy: -26.827 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -47.547 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: 7, replica: 7 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -515.761170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.761170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.531111 (E_RNA) where: Base-Base interactions energy: -377.841 where: short stacking energy: -132.237 Base-Backbone interact. energy: -0.018 local terms energy: -138.790741 where: bonds (distance) C4'-P energy: -21.754 bonds (distance) P-C4' energy: -23.832 flat angles C4'-P-C4' energy: -27.412 flat angles P-C4'-P energy: -23.953 tors. eta vs tors. theta energy: -41.840 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -487.745679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.745679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.611558 (E_RNA) where: Base-Base interactions energy: -363.628 where: short stacking energy: -139.073 Base-Backbone interact. energy: -0.131 local terms energy: -127.852262 where: bonds (distance) C4'-P energy: -15.014 bonds (distance) P-C4' energy: -26.539 flat angles C4'-P-C4' energy: -28.375 flat angles P-C4'-P energy: -17.918 tors. eta vs tors. theta energy: -40.007 Dist. restrs. and SS energy: 3.866 (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: 6 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -497.445480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.445480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.292049 (E_RNA) where: Base-Base interactions energy: -378.012 where: short stacking energy: -143.895 Base-Backbone interact. energy: 5.312 local terms energy: -126.591181 where: bonds (distance) C4'-P energy: -19.169 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -28.299 flat angles P-C4'-P energy: -16.394 tors. eta vs tors. theta energy: -38.051 Dist. restrs. and SS energy: 1.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -477.189929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.189929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.372788 (E_RNA) where: Base-Base interactions energy: -364.819 where: short stacking energy: -134.402 Base-Backbone interact. energy: -0.968 local terms energy: -113.611902 where: bonds (distance) C4'-P energy: -15.206 bonds (distance) P-C4' energy: -19.123 flat angles C4'-P-C4' energy: -26.249 flat angles P-C4'-P energy: -14.671 tors. eta vs tors. theta energy: -38.364 Dist. restrs. and SS energy: 2.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -603.012342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.012342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.447792 (E_RNA) where: Base-Base interactions energy: -441.859 where: short stacking energy: -163.231 Base-Backbone interact. energy: -0.001 local terms energy: -161.587573 where: bonds (distance) C4'-P energy: -26.046 bonds (distance) P-C4' energy: -28.501 flat angles C4'-P-C4' energy: -34.191 flat angles P-C4'-P energy: -22.530 tors. eta vs tors. theta energy: -50.320 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -591.774433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.774433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.117192 (E_RNA) where: Base-Base interactions energy: -431.722 where: short stacking energy: -163.727 Base-Backbone interact. energy: -0.002 local terms energy: -160.393128 where: bonds (distance) C4'-P energy: -29.816 bonds (distance) P-C4' energy: -27.267 flat angles C4'-P-C4' energy: -30.973 flat angles P-C4'-P energy: -24.435 tors. eta vs tors. theta energy: -47.902 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -583.921190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.921190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.017749 (E_RNA) where: Base-Base interactions energy: -426.922 where: short stacking energy: -160.245 Base-Backbone interact. energy: -0.001 local terms energy: -157.095171 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -29.688 flat angles C4'-P-C4' energy: -28.114 flat angles P-C4'-P energy: -25.489 tors. eta vs tors. theta energy: -48.775 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -571.773166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.773166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.880676 (E_RNA) where: Base-Base interactions energy: -422.926 where: short stacking energy: -160.049 Base-Backbone interact. energy: -0.004 local terms energy: -148.950440 where: bonds (distance) C4'-P energy: -29.435 bonds (distance) P-C4' energy: -24.204 flat angles C4'-P-C4' energy: -26.529 flat angles P-C4'-P energy: -19.027 tors. eta vs tors. theta energy: -49.757 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -573.977447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.977447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.119146 (E_RNA) where: Base-Base interactions energy: -425.142 where: short stacking energy: -158.607 Base-Backbone interact. energy: -0.001 local terms energy: -148.976524 where: bonds (distance) C4'-P energy: -28.308 bonds (distance) P-C4' energy: -16.693 flat angles C4'-P-C4' energy: -31.842 flat angles P-C4'-P energy: -22.548 tors. eta vs tors. theta energy: -49.586 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: 9 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -532.469910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.469910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.242855 (E_RNA) where: Base-Base interactions energy: -399.081 where: short stacking energy: -143.288 Base-Backbone interact. energy: -0.119 local terms energy: -134.043371 where: bonds (distance) C4'-P energy: -23.363 bonds (distance) P-C4' energy: -23.166 flat angles C4'-P-C4' energy: -25.754 flat angles P-C4'-P energy: -19.163 tors. eta vs tors. theta energy: -42.599 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -525.914124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.914124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.678082 (E_RNA) where: Base-Base interactions energy: -399.884 where: short stacking energy: -149.133 Base-Backbone interact. energy: 1.179 local terms energy: -127.973113 where: bonds (distance) C4'-P energy: -27.267 bonds (distance) P-C4' energy: -16.051 flat angles C4'-P-C4' energy: -24.889 flat angles P-C4'-P energy: -22.870 tors. eta vs tors. theta energy: -36.896 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: 7 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -516.344772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.344772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.705703 (E_RNA) where: Base-Base interactions energy: -389.766 where: short stacking energy: -138.139 Base-Backbone interact. energy: -0.837 local terms energy: -128.211676 where: bonds (distance) C4'-P energy: -18.919 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -30.880 flat angles P-C4'-P energy: -13.188 tors. eta vs tors. theta energy: -40.291 Dist. restrs. and SS energy: 1.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.109 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -496.471332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.471332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.066427 (E_RNA) where: Base-Base interactions energy: -371.547 where: short stacking energy: -140.701 Base-Backbone interact. energy: 2.474 local terms energy: -128.993564 where: bonds (distance) C4'-P energy: -21.880 bonds (distance) P-C4' energy: -26.628 flat angles C4'-P-C4' energy: -29.100 flat angles P-C4'-P energy: -15.351 tors. eta vs tors. theta energy: -36.035 Dist. restrs. and SS energy: 1.595 (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: 6 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -478.462081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.462081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.990615 (E_RNA) where: Base-Base interactions energy: -368.917 where: short stacking energy: -132.610 Base-Backbone interact. energy: 6.726 local terms energy: -117.799205 where: bonds (distance) C4'-P energy: -25.826 bonds (distance) P-C4' energy: -19.292 flat angles C4'-P-C4' energy: -24.085 flat angles P-C4'-P energy: -13.447 tors. eta vs tors. theta energy: -35.149 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: 1, replica: 8 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -611.602697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.602697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.905822 (E_RNA) where: Base-Base interactions energy: -444.052 where: short stacking energy: -168.422 Base-Backbone interact. energy: -0.240 local terms energy: -167.613572 where: bonds (distance) C4'-P energy: -29.037 bonds (distance) P-C4' energy: -28.280 flat angles C4'-P-C4' energy: -31.593 flat angles P-C4'-P energy: -28.216 tors. eta vs tors. theta energy: -50.487 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -603.438129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.438129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.570964 (E_RNA) where: Base-Base interactions energy: -440.969 where: short stacking energy: -170.682 Base-Backbone interact. energy: -0.289 local terms energy: -162.312475 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -29.394 flat angles C4'-P-C4' energy: -34.242 flat angles P-C4'-P energy: -25.257 tors. eta vs tors. theta energy: -48.691 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: 139 Temperature: 1.000000 Total energy: -588.720932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.720932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.016217 (E_RNA) where: Base-Base interactions energy: -429.114 where: short stacking energy: -164.455 Base-Backbone interact. energy: -0.001 local terms energy: -159.901698 where: bonds (distance) C4'-P energy: -27.314 bonds (distance) P-C4' energy: -25.504 flat angles C4'-P-C4' energy: -31.908 flat angles P-C4'-P energy: -25.826 tors. eta vs tors. theta energy: -49.350 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -576.865585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.865585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.025658 (E_RNA) where: Base-Base interactions energy: -414.670 where: short stacking energy: -156.195 Base-Backbone interact. energy: -0.013 local terms energy: -162.342719 where: bonds (distance) C4'-P energy: -28.772 bonds (distance) P-C4' energy: -29.823 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -50.207 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -578.006612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.006612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.359497 (E_RNA) where: Base-Base interactions energy: -423.568 where: short stacking energy: -161.192 Base-Backbone interact. energy: -0.046 local terms energy: -154.745233 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -28.134 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: -48.418 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -527.315877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.315877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.715247 (E_RNA) where: Base-Base interactions energy: -391.696 where: short stacking energy: -147.441 Base-Backbone interact. energy: 0.095 local terms energy: -136.113823 where: bonds (distance) C4'-P energy: -22.721 bonds (distance) P-C4' energy: -21.535 flat angles C4'-P-C4' energy: -32.507 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -37.576 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -530.448094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.448094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.318019 (E_RNA) where: Base-Base interactions energy: -402.266 where: short stacking energy: -151.365 Base-Backbone interact. energy: 2.709 local terms energy: -131.861320 where: bonds (distance) C4'-P energy: -20.272 bonds (distance) P-C4' energy: -27.782 flat angles C4'-P-C4' energy: -25.628 flat angles P-C4'-P energy: -17.704 tors. eta vs tors. theta energy: -40.475 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -519.782172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.782172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.626818 (E_RNA) where: Base-Base interactions energy: -388.113 where: short stacking energy: -142.039 Base-Backbone interact. energy: 0.240 local terms energy: -135.753344 where: bonds (distance) C4'-P energy: -31.204 bonds (distance) P-C4' energy: -22.457 flat angles C4'-P-C4' energy: -26.470 flat angles P-C4'-P energy: -19.362 tors. eta vs tors. theta energy: -36.260 Dist. restrs. and SS energy: 3.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -514.346790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.346790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.355411 (E_RNA) where: Base-Base interactions energy: -380.685 where: short stacking energy: -148.517 Base-Backbone interact. energy: 2.596 local terms energy: -138.266519 where: bonds (distance) C4'-P energy: -24.350 bonds (distance) P-C4' energy: -18.874 flat angles C4'-P-C4' energy: -35.071 flat angles P-C4'-P energy: -21.746 tors. eta vs tors. theta energy: -38.225 Dist. restrs. and SS energy: 2.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -493.295183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.295183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.554147 (E_RNA) where: Base-Base interactions energy: -372.482 where: short stacking energy: -134.981 Base-Backbone interact. energy: 2.859 local terms energy: -125.930434 where: bonds (distance) C4'-P energy: -20.854 bonds (distance) P-C4' energy: -24.817 flat angles C4'-P-C4' energy: -27.792 flat angles P-C4'-P energy: -16.862 tors. eta vs tors. theta energy: -35.606 Dist. restrs. and SS energy: 2.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -606.257927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.257927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.591870 (E_RNA) where: Base-Base interactions energy: -439.851 where: short stacking energy: -168.942 Base-Backbone interact. energy: -0.001 local terms energy: -166.740102 where: bonds (distance) C4'-P energy: -30.665 bonds (distance) P-C4' energy: -27.584 flat angles C4'-P-C4' energy: -32.875 flat angles P-C4'-P energy: -27.422 tors. eta vs tors. theta energy: -48.194 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -597.552229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.552229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.144591 (E_RNA) where: Base-Base interactions energy: -433.935 where: short stacking energy: -166.783 Base-Backbone interact. energy: -0.003 local terms energy: -164.205880 where: bonds (distance) C4'-P energy: -31.102 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -34.238 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: -50.427 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -596.949369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.949369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.205491 (E_RNA) where: Base-Base interactions energy: -440.636 where: short stacking energy: -170.577 Base-Backbone interact. energy: -0.044 local terms energy: -156.525871 where: bonds (distance) C4'-P energy: -25.616 bonds (distance) P-C4' energy: -27.931 flat angles C4'-P-C4' energy: -31.659 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -48.386 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -567.259064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.259064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.695950 (E_RNA) where: Base-Base interactions energy: -420.445 where: short stacking energy: -161.037 Base-Backbone interact. energy: -0.042 local terms energy: -147.209271 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -24.142 flat angles C4'-P-C4' energy: -32.515 flat angles P-C4'-P energy: -17.407 tors. eta vs tors. theta energy: -46.655 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: 5 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -567.411836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.411836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.563749 (E_RNA) where: Base-Base interactions energy: -425.053 where: short stacking energy: -164.333 Base-Backbone interact. energy: -0.158 local terms energy: -142.353178 where: bonds (distance) C4'-P energy: -15.222 bonds (distance) P-C4' energy: -25.350 flat angles C4'-P-C4' energy: -32.117 flat angles P-C4'-P energy: -20.328 tors. eta vs tors. theta energy: -49.337 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: 1 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -526.404105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.404105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.650349 (E_RNA) where: Base-Base interactions energy: -380.400 where: short stacking energy: -139.498 Base-Backbone interact. energy: 1.659 local terms energy: -148.910145 where: bonds (distance) C4'-P energy: -26.556 bonds (distance) P-C4' energy: -28.758 flat angles C4'-P-C4' energy: -33.065 flat angles P-C4'-P energy: -20.721 tors. eta vs tors. theta energy: -39.810 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: 7, replica: 10 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -520.031281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.031281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.448642 (E_RNA) where: Base-Base interactions energy: -385.805 where: short stacking energy: -144.712 Base-Backbone interact. energy: -0.636 local terms energy: -135.007481 where: bonds (distance) C4'-P energy: -24.217 bonds (distance) P-C4' energy: -25.873 flat angles C4'-P-C4' energy: -27.440 flat angles P-C4'-P energy: -17.865 tors. eta vs tors. theta energy: -39.612 Dist. restrs. and SS energy: 1.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -535.056343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.056343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.947403 (E_RNA) where: Base-Base interactions energy: -397.970 where: short stacking energy: -144.004 Base-Backbone interact. energy: 0.916 local terms energy: -139.531883 where: bonds (distance) C4'-P energy: -22.091 bonds (distance) P-C4' energy: -27.789 flat angles C4'-P-C4' energy: -27.823 flat angles P-C4'-P energy: -17.435 tors. eta vs tors. theta energy: -44.395 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.638 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -498.972413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.972413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.354463 (E_RNA) where: Base-Base interactions energy: -376.698 where: short stacking energy: -132.761 Base-Backbone interact. energy: 3.454 local terms energy: -127.110378 where: bonds (distance) C4'-P energy: -10.370 bonds (distance) P-C4' energy: -25.369 flat angles C4'-P-C4' energy: -28.505 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -39.417 Dist. restrs. and SS energy: 1.382 (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: 6 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -500.396330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.396330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.440676 (E_RNA) where: Base-Base interactions energy: -376.542 where: short stacking energy: -146.716 Base-Backbone interact. energy: -0.758 local terms energy: -126.141004 where: bonds (distance) C4'-P energy: -22.892 bonds (distance) P-C4' energy: -16.935 flat angles C4'-P-C4' energy: -25.667 flat angles P-C4'-P energy: -21.042 tors. eta vs tors. theta energy: -39.606 Dist. restrs. and SS energy: 3.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -607.232827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.232827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.445675 (E_RNA) where: Base-Base interactions energy: -448.092 where: short stacking energy: -171.314 Base-Backbone interact. energy: -0.076 local terms energy: -159.277670 where: bonds (distance) C4'-P energy: -29.016 bonds (distance) P-C4' energy: -28.524 flat angles C4'-P-C4' energy: -28.707 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -48.568 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: 2 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -597.421359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.421359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.617150 (E_RNA) where: Base-Base interactions energy: -434.944 where: short stacking energy: -165.123 Base-Backbone interact. energy: -0.005 local terms energy: -162.668242 where: bonds (distance) C4'-P energy: -23.325 bonds (distance) P-C4' energy: -27.638 flat angles C4'-P-C4' energy: -33.823 flat angles P-C4'-P energy: -26.451 tors. eta vs tors. theta energy: -51.431 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -586.932337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.932337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.077096 (E_RNA) where: Base-Base interactions energy: -435.785 where: short stacking energy: -162.071 Base-Backbone interact. energy: -0.002 local terms energy: -151.289719 where: bonds (distance) C4'-P energy: -27.378 bonds (distance) P-C4' energy: -28.265 flat angles C4'-P-C4' energy: -24.705 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -49.407 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -581.306744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.306744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.825827 (E_RNA) where: Base-Base interactions energy: -429.731 where: short stacking energy: -162.118 Base-Backbone interact. energy: -0.003 local terms energy: -152.091907 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -24.441 flat angles C4'-P-C4' energy: -32.861 flat angles P-C4'-P energy: -23.021 tors. eta vs tors. theta energy: -48.785 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: 3 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -557.152879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.152879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.388159 (E_RNA) where: Base-Base interactions energy: -411.397 where: short stacking energy: -157.900 Base-Backbone interact. energy: -0.315 local terms energy: -145.676240 where: bonds (distance) C4'-P energy: -22.747 bonds (distance) P-C4' energy: -25.234 flat angles C4'-P-C4' energy: -26.018 flat angles P-C4'-P energy: -23.929 tors. eta vs tors. theta energy: -47.747 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -532.023680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.023680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.175105 (E_RNA) where: Base-Base interactions energy: -384.074 where: short stacking energy: -143.634 Base-Backbone interact. energy: 0.453 local terms energy: -150.554004 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -30.899 flat angles C4'-P-C4' energy: -34.659 flat angles P-C4'-P energy: -15.091 tors. eta vs tors. theta energy: -41.236 Dist. restrs. and SS energy: 2.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -524.685006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.685006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.201091 (E_RNA) where: Base-Base interactions energy: -384.035 where: short stacking energy: -140.344 Base-Backbone interact. energy: -0.155 local terms energy: -144.011428 where: bonds (distance) C4'-P energy: -27.493 bonds (distance) P-C4' energy: -27.954 flat angles C4'-P-C4' energy: -26.869 flat angles P-C4'-P energy: -22.908 tors. eta vs tors. theta energy: -38.787 Dist. restrs. and SS energy: 3.516 (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: 9 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -521.534546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.534546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.787156 (E_RNA) where: Base-Base interactions energy: -396.553 where: short stacking energy: -143.019 Base-Backbone interact. energy: 0.735 local terms energy: -125.969029 where: bonds (distance) C4'-P energy: -18.224 bonds (distance) P-C4' energy: -25.042 flat angles C4'-P-C4' energy: -28.127 flat angles P-C4'-P energy: -14.290 tors. eta vs tors. theta energy: -40.285 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: 7 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -502.821012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.821012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.183038 (E_RNA) where: Base-Base interactions energy: -386.587 where: short stacking energy: -139.079 Base-Backbone interact. energy: 3.578 local terms energy: -120.174074 where: bonds (distance) C4'-P energy: -9.617 bonds (distance) P-C4' energy: -31.710 flat angles C4'-P-C4' energy: -23.833 flat angles P-C4'-P energy: -17.575 tors. eta vs tors. theta energy: -37.440 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -489.156891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.156891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.950028 (E_RNA) where: Base-Base interactions energy: -352.462 where: short stacking energy: -138.462 Base-Backbone interact. energy: -0.182 local terms energy: -140.305431 where: bonds (distance) C4'-P energy: -18.162 bonds (distance) P-C4' energy: -28.976 flat angles C4'-P-C4' energy: -30.233 flat angles P-C4'-P energy: -24.278 tors. eta vs tors. theta energy: -38.657 Dist. restrs. and SS energy: 3.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -603.986162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.986162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.264413 (E_RNA) where: Base-Base interactions energy: -435.135 where: short stacking energy: -166.311 Base-Backbone interact. energy: -0.001 local terms energy: -169.128806 where: bonds (distance) C4'-P energy: -31.162 bonds (distance) P-C4' energy: -27.146 flat angles C4'-P-C4' energy: -31.971 flat angles P-C4'-P energy: -28.713 tors. eta vs tors. theta energy: -50.138 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -598.847705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.847705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.955134 (E_RNA) where: Base-Base interactions energy: -438.260 where: short stacking energy: -169.785 Base-Backbone interact. energy: -0.122 local terms energy: -160.572898 where: bonds (distance) C4'-P energy: -28.294 bonds (distance) P-C4' energy: -23.556 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -53.097 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -586.961084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.961084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.280209 (E_RNA) where: Base-Base interactions energy: -436.654 where: short stacking energy: -168.805 Base-Backbone interact. energy: -0.000 local terms energy: -150.625586 where: bonds (distance) C4'-P energy: -20.764 bonds (distance) P-C4' energy: -25.648 flat angles C4'-P-C4' energy: -32.746 flat angles P-C4'-P energy: -23.704 tors. eta vs tors. theta energy: -47.763 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: 142 Temperature: 1.050000 Total energy: -576.234280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.234280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.766177 (E_RNA) where: Base-Base interactions energy: -419.267 where: short stacking energy: -161.796 Base-Backbone interact. energy: -0.001 local terms energy: -157.497778 where: bonds (distance) C4'-P energy: -27.436 bonds (distance) P-C4' energy: -25.310 flat angles C4'-P-C4' energy: -31.907 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -49.984 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: 3 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -560.003250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.003250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.282072 (E_RNA) where: Base-Base interactions energy: -418.939 where: short stacking energy: -153.491 Base-Backbone interact. energy: -0.008 local terms energy: -141.334206 where: bonds (distance) C4'-P energy: -24.534 bonds (distance) P-C4' energy: -21.924 flat angles C4'-P-C4' energy: -26.652 flat angles P-C4'-P energy: -20.247 tors. eta vs tors. theta energy: -47.978 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -537.471658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.471658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.401971 (E_RNA) where: Base-Base interactions energy: -397.329 where: short stacking energy: -145.370 Base-Backbone interact. energy: -0.714 local terms energy: -141.539793 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -30.042 flat angles C4'-P-C4' energy: -25.882 flat angles P-C4'-P energy: -22.733 tors. eta vs tors. theta energy: -37.243 Dist. restrs. and SS energy: 0.930 (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: 9 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -526.840511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.840511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.521584 (E_RNA) where: Base-Base interactions energy: -392.932 where: short stacking energy: -147.418 Base-Backbone interact. energy: 3.421 local terms energy: -138.010752 where: bonds (distance) C4'-P energy: -29.176 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -27.933 flat angles P-C4'-P energy: -15.223 tors. eta vs tors. theta energy: -39.970 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: 8, replica: 1 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -514.466759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.466759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.847660 (E_RNA) where: Base-Base interactions energy: -378.332 where: short stacking energy: -137.047 Base-Backbone interact. energy: 1.707 local terms energy: -139.222915 where: bonds (distance) C4'-P energy: -20.856 bonds (distance) P-C4' energy: -25.927 flat angles C4'-P-C4' energy: -32.997 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -38.032 Dist. restrs. and SS energy: 1.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -498.832791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.832791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.966490 (E_RNA) where: Base-Base interactions energy: -372.509 where: short stacking energy: -136.733 Base-Backbone interact. energy: 1.059 local terms energy: -132.515722 where: bonds (distance) C4'-P energy: -22.222 bonds (distance) P-C4' energy: -25.779 flat angles C4'-P-C4' energy: -25.663 flat angles P-C4'-P energy: -18.325 tors. eta vs tors. theta energy: -40.526 Dist. restrs. and SS energy: 5.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -487.608408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.608408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.362546 (E_RNA) where: Base-Base interactions energy: -362.386 where: short stacking energy: -136.186 Base-Backbone interact. energy: -1.042 local terms energy: -125.934604 where: bonds (distance) C4'-P energy: -20.451 bonds (distance) P-C4' energy: -19.958 flat angles C4'-P-C4' energy: -26.144 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: -38.597 Dist. restrs. and SS energy: 1.754 (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: 143 Temperature: 0.900000 Total energy: -603.975164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.975164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.253498 (E_RNA) where: Base-Base interactions energy: -441.267 where: short stacking energy: -169.727 Base-Backbone interact. energy: -0.241 local terms energy: -162.745716 where: bonds (distance) C4'-P energy: -29.629 bonds (distance) P-C4' energy: -24.671 flat angles C4'-P-C4' energy: -32.897 flat angles P-C4'-P energy: -25.619 tors. eta vs tors. theta energy: -49.930 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: 2, replica: 4 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -600.723162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.723162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.897788 (E_RNA) where: Base-Base interactions energy: -437.486 where: short stacking energy: -165.565 Base-Backbone interact. energy: -0.519 local terms energy: -162.892484 where: bonds (distance) C4'-P energy: -25.430 bonds (distance) P-C4' energy: -27.178 flat angles C4'-P-C4' energy: -34.095 flat angles P-C4'-P energy: -25.353 tors. eta vs tors. theta energy: -50.837 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -588.940639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.940639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.127728 (E_RNA) where: Base-Base interactions energy: -433.737 where: short stacking energy: -161.718 Base-Backbone interact. energy: -0.438 local terms energy: -154.952721 where: bonds (distance) C4'-P energy: -23.644 bonds (distance) P-C4' energy: -28.589 flat angles C4'-P-C4' energy: -31.259 flat angles P-C4'-P energy: -23.089 tors. eta vs tors. theta energy: -48.372 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -588.441945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.441945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.828276 (E_RNA) where: Base-Base interactions energy: -434.356 where: short stacking energy: -165.598 Base-Backbone interact. energy: -0.001 local terms energy: -154.471849 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -25.153 flat angles C4'-P-C4' energy: -34.018 flat angles P-C4'-P energy: -21.447 tors. eta vs tors. theta energy: -49.871 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -578.228003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.228003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.495804 (E_RNA) where: Base-Base interactions energy: -425.914 where: short stacking energy: -156.909 Base-Backbone interact. energy: -0.002 local terms energy: -152.580031 where: bonds (distance) C4'-P energy: -25.435 bonds (distance) P-C4' energy: -23.108 flat angles C4'-P-C4' energy: -32.833 flat angles P-C4'-P energy: -21.898 tors. eta vs tors. theta energy: -49.306 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -520.018697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.018697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.018275 (E_RNA) where: Base-Base interactions energy: -384.399 where: short stacking energy: -145.606 Base-Backbone interact. energy: -0.495 local terms energy: -137.148200 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -24.735 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -18.613 tors. eta vs tors. theta energy: -37.265 Dist. restrs. and SS energy: 2.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -505.719725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.719725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.671088 (E_RNA) where: Base-Base interactions energy: -375.187 where: short stacking energy: -136.463 Base-Backbone interact. energy: -0.191 local terms energy: -132.292777 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -25.452 flat angles C4'-P-C4' energy: -31.663 flat angles P-C4'-P energy: -17.379 tors. eta vs tors. theta energy: -37.203 Dist. restrs. and SS energy: 1.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -492.308544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.308544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.240963 (E_RNA) where: Base-Base interactions energy: -363.552 where: short stacking energy: -140.619 Base-Backbone interact. energy: -0.165 local terms energy: -132.523310 where: bonds (distance) C4'-P energy: -16.734 bonds (distance) P-C4' energy: -26.584 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -18.073 tors. eta vs tors. theta energy: -39.882 Dist. restrs. and SS energy: 3.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -496.578874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.578874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.701126 (E_RNA) where: Base-Base interactions energy: -364.195 where: short stacking energy: -135.587 Base-Backbone interact. energy: -0.355 local terms energy: -135.150596 where: bonds (distance) C4'-P energy: -18.795 bonds (distance) P-C4' energy: -29.658 flat angles C4'-P-C4' energy: -32.049 flat angles P-C4'-P energy: -15.920 tors. eta vs tors. theta energy: -38.729 Dist. restrs. and SS energy: 3.122 (S_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: 143 Temperature: 1.350000 Total energy: -486.680111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.680111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.589980 (E_RNA) where: Base-Base interactions energy: -349.212 where: short stacking energy: -128.705 Base-Backbone interact. energy: -0.040 local terms energy: -139.338188 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -30.535 flat angles C4'-P-C4' energy: -28.838 flat angles P-C4'-P energy: -18.563 tors. eta vs tors. theta energy: -36.183 Dist. restrs. and SS energy: 1.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -610.068023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.068023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.123228 (E_RNA) where: Base-Base interactions energy: -445.946 where: short stacking energy: -171.959 Base-Backbone interact. energy: -0.016 local terms energy: -164.161870 where: bonds (distance) C4'-P energy: -28.252 bonds (distance) P-C4' energy: -25.419 flat angles C4'-P-C4' energy: -35.452 flat angles P-C4'-P energy: -25.520 tors. eta vs tors. theta energy: -49.519 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: 2 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -595.438515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.438515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.512649 (E_RNA) where: Base-Base interactions energy: -429.054 where: short stacking energy: -160.383 Base-Backbone interact. energy: -0.160 local terms energy: -166.299174 where: bonds (distance) C4'-P energy: -30.835 bonds (distance) P-C4' energy: -32.755 flat angles C4'-P-C4' energy: -28.421 flat angles P-C4'-P energy: -23.846 tors. eta vs tors. theta energy: -50.443 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: 8 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -589.456860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.456860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.720650 (E_RNA) where: Base-Base interactions energy: -434.585 where: short stacking energy: -162.208 Base-Backbone interact. energy: -0.011 local terms energy: -155.125046 where: bonds (distance) C4'-P energy: -20.182 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -35.674 flat angles P-C4'-P energy: -23.665 tors. eta vs tors. theta energy: -51.152 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: 5 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -579.574585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.574585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.741173 (E_RNA) where: Base-Base interactions energy: -424.113 where: short stacking energy: -152.222 Base-Backbone interact. energy: -0.124 local terms energy: -155.503950 where: bonds (distance) C4'-P energy: -20.736 bonds (distance) P-C4' energy: -31.753 flat angles C4'-P-C4' energy: -28.844 flat angles P-C4'-P energy: -23.405 tors. eta vs tors. theta energy: -50.765 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -577.635882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.635882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.000883 (E_RNA) where: Base-Base interactions energy: -415.909 where: short stacking energy: -158.686 Base-Backbone interact. energy: -0.001 local terms energy: -162.091161 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -32.182 flat angles C4'-P-C4' energy: -28.492 flat angles P-C4'-P energy: -25.467 tors. eta vs tors. theta energy: -49.093 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: 10 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -539.941652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.941652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.308929 (E_RNA) where: Base-Base interactions energy: -396.888 where: short stacking energy: -139.926 Base-Backbone interact. energy: 0.264 local terms energy: -143.684634 where: bonds (distance) C4'-P energy: -26.423 bonds (distance) P-C4' energy: -28.721 flat angles C4'-P-C4' energy: -26.896 flat angles P-C4'-P energy: -23.092 tors. eta vs tors. theta energy: -38.553 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -502.842305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.842305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.737257 (E_RNA) where: Base-Base interactions energy: -367.411 where: short stacking energy: -140.701 Base-Backbone interact. energy: -0.755 local terms energy: -139.571266 where: bonds (distance) C4'-P energy: -25.099 bonds (distance) P-C4' energy: -22.846 flat angles C4'-P-C4' energy: -33.117 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -36.473 Dist. restrs. and SS energy: 4.895 (S_DIST_RNA) chem. 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: -513.575616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.575616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.494122 (E_RNA) where: Base-Base interactions energy: -380.385 where: short stacking energy: -132.406 Base-Backbone interact. energy: 0.534 local terms energy: -135.283585 where: bonds (distance) C4'-P energy: -17.549 bonds (distance) P-C4' energy: -29.127 flat angles C4'-P-C4' energy: -28.613 flat angles P-C4'-P energy: -18.827 tors. eta vs tors. theta energy: -41.167 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.641 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -503.612983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.612983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.604297 (E_RNA) where: Base-Base interactions energy: -379.484 where: short stacking energy: -138.748 Base-Backbone interact. energy: 0.506 local terms energy: -126.626849 where: bonds (distance) C4'-P energy: -17.657 bonds (distance) P-C4' energy: -18.776 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -22.029 tors. eta vs tors. theta energy: -39.020 Dist. restrs. and SS energy: 1.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -489.628359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.628359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.914974 (E_RNA) where: Base-Base interactions energy: -366.233 where: short stacking energy: -132.618 Base-Backbone interact. energy: -0.923 local terms energy: -123.759038 where: bonds (distance) C4'-P energy: -21.216 bonds (distance) P-C4' energy: -28.306 flat angles C4'-P-C4' energy: -22.252 flat angles P-C4'-P energy: -15.848 tors. eta vs tors. theta energy: -36.137 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: 1, replica: 4 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -607.958143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.958143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.031661 (E_RNA) where: Base-Base interactions energy: -440.209 where: short stacking energy: -165.740 Base-Backbone interact. energy: -0.212 local terms energy: -167.610749 where: bonds (distance) C4'-P energy: -33.521 bonds (distance) P-C4' energy: -30.034 flat angles C4'-P-C4' energy: -31.454 flat angles P-C4'-P energy: -21.440 tors. eta vs tors. theta energy: -51.163 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: 2 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -602.869311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.869311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.048359 (E_RNA) where: Base-Base interactions energy: -432.246 where: short stacking energy: -166.356 Base-Backbone interact. energy: -0.001 local terms energy: -170.801469 where: bonds (distance) C4'-P energy: -25.188 bonds (distance) P-C4' energy: -31.721 flat angles C4'-P-C4' energy: -34.392 flat angles P-C4'-P energy: -26.519 tors. eta vs tors. theta energy: -52.981 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -590.629424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.629424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.721311 (E_RNA) where: Base-Base interactions energy: -426.810 where: short stacking energy: -159.327 Base-Backbone interact. energy: -0.002 local terms energy: -163.909235 where: bonds (distance) C4'-P energy: -24.822 bonds (distance) P-C4' energy: -30.787 flat angles C4'-P-C4' energy: -34.836 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -50.079 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -570.185533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.185533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.438770 (E_RNA) where: Base-Base interactions energy: -422.857 where: short stacking energy: -159.116 Base-Backbone interact. energy: -0.088 local terms energy: -148.235996 where: bonds (distance) C4'-P energy: -20.717 bonds (distance) P-C4' energy: -30.730 flat angles C4'-P-C4' energy: -32.794 flat angles P-C4'-P energy: -18.081 tors. eta vs tors. theta energy: -45.914 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.742 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -573.105224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.105224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.487351 (E_RNA) where: Base-Base interactions energy: -411.429 where: short stacking energy: -158.888 Base-Backbone interact. energy: -0.001 local terms energy: -162.057878 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -30.403 flat angles C4'-P-C4' energy: -31.301 flat angles P-C4'-P energy: -24.530 tors. eta vs tors. theta energy: -50.033 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: 10 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -535.076665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.076665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.394936 (E_RNA) where: Base-Base interactions energy: -405.658 where: short stacking energy: -148.198 Base-Backbone interact. energy: -0.190 local terms energy: -129.546971 where: bonds (distance) C4'-P energy: -24.244 bonds (distance) P-C4' energy: -20.988 flat angles C4'-P-C4' energy: -29.284 flat angles P-C4'-P energy: -15.931 tors. eta vs tors. theta energy: -39.099 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -502.915008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.915008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.443216 (E_RNA) where: Base-Base interactions energy: -370.882 where: short stacking energy: -142.247 Base-Backbone interact. energy: -0.681 local terms energy: -137.880164 where: bonds (distance) C4'-P energy: -27.456 bonds (distance) P-C4' energy: -26.319 flat angles C4'-P-C4' energy: -30.309 flat angles P-C4'-P energy: -18.028 tors. eta vs tors. theta energy: -35.768 Dist. restrs. and SS energy: 6.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -509.630482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.630482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.658378 (E_RNA) where: Base-Base interactions energy: -374.057 where: short stacking energy: -142.852 Base-Backbone interact. energy: 0.608 local terms energy: -139.208794 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -24.920 flat angles C4'-P-C4' energy: -27.169 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -40.454 Dist. restrs. and SS energy: 3.028 (S_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: 145 Temperature: 1.300000 Total energy: -519.372233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.372233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.069350 (E_RNA) where: Base-Base interactions energy: -385.300 where: short stacking energy: -144.363 Base-Backbone interact. energy: 0.340 local terms energy: -135.108637 where: bonds (distance) C4'-P energy: -15.151 bonds (distance) P-C4' energy: -29.142 flat angles C4'-P-C4' energy: -30.005 flat angles P-C4'-P energy: -20.690 tors. eta vs tors. theta energy: -40.120 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: 6 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -485.353260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.353260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.702388 (E_RNA) where: Base-Base interactions energy: -369.948 where: short stacking energy: -130.773 Base-Backbone interact. energy: -2.205 local terms energy: -114.550140 where: bonds (distance) C4'-P energy: -14.752 bonds (distance) P-C4' energy: -15.640 flat angles C4'-P-C4' energy: -30.232 flat angles P-C4'-P energy: -16.522 tors. eta vs tors. theta energy: -37.404 Dist. restrs. and SS energy: 1.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -607.560509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.560509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.640456 (E_RNA) where: Base-Base interactions energy: -444.282 where: short stacking energy: -167.576 Base-Backbone interact. energy: -0.157 local terms energy: -163.201827 where: bonds (distance) C4'-P energy: -25.603 bonds (distance) P-C4' energy: -27.820 flat angles C4'-P-C4' energy: -32.262 flat angles P-C4'-P energy: -27.193 tors. eta vs tors. theta energy: -50.323 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -604.840119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.840119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.207204 (E_RNA) where: Base-Base interactions energy: -444.143 where: short stacking energy: -170.119 Base-Backbone interact. energy: -0.004 local terms energy: -161.060478 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -26.652 flat angles C4'-P-C4' energy: -34.314 flat angles P-C4'-P energy: -27.403 tors. eta vs tors. theta energy: -49.586 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: 3 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -590.144551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.144551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.496958 (E_RNA) where: Base-Base interactions energy: -431.543 where: short stacking energy: -167.946 Base-Backbone interact. energy: 0.049 local terms energy: -159.199388 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -29.508 flat angles P-C4'-P energy: -28.099 tors. eta vs tors. theta energy: -49.634 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -579.512945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.512945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.054863 (E_RNA) where: Base-Base interactions energy: -427.259 where: short stacking energy: -162.347 Base-Backbone interact. energy: -0.002 local terms energy: -152.794492 where: bonds (distance) C4'-P energy: -27.424 bonds (distance) P-C4' energy: -24.718 flat angles C4'-P-C4' energy: -28.311 flat angles P-C4'-P energy: -22.757 tors. eta vs tors. theta energy: -49.585 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -577.485251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.485251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.700543 (E_RNA) where: Base-Base interactions energy: -421.939 where: short stacking energy: -163.142 Base-Backbone interact. energy: -0.007 local terms energy: -155.755176 where: bonds (distance) C4'-P energy: -26.045 bonds (distance) P-C4' energy: -29.512 flat angles C4'-P-C4' energy: -30.131 flat angles P-C4'-P energy: -21.645 tors. eta vs tors. theta energy: -48.423 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: 10 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -525.193281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.193281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.922016 (E_RNA) where: Base-Base interactions energy: -395.146 where: short stacking energy: -140.273 Base-Backbone interact. energy: -0.068 local terms energy: -130.707063 where: bonds (distance) C4'-P energy: -24.402 bonds (distance) P-C4' energy: -31.466 flat angles C4'-P-C4' energy: -22.066 flat angles P-C4'-P energy: -15.412 tors. eta vs tors. theta energy: -37.362 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -503.979262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.979262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.714765 (E_RNA) where: Base-Base interactions energy: -376.423 where: short stacking energy: -139.414 Base-Backbone interact. energy: 1.542 local terms energy: -133.506844 where: bonds (distance) C4'-P energy: -20.341 bonds (distance) P-C4' energy: -29.113 flat angles C4'-P-C4' energy: -27.226 flat angles P-C4'-P energy: -19.389 tors. eta vs tors. theta energy: -37.438 Dist. restrs. and SS energy: 1.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.673 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -500.377006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.377006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.445383 (E_RNA) where: Base-Base interactions energy: -369.113 where: short stacking energy: -140.918 Base-Backbone interact. energy: 1.105 local terms energy: -136.437844 where: bonds (distance) C4'-P energy: -19.015 bonds (distance) P-C4' energy: -26.669 flat angles C4'-P-C4' energy: -35.147 flat angles P-C4'-P energy: -19.100 tors. eta vs tors. theta energy: -36.507 Dist. restrs. and SS energy: 4.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -509.134146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.134146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.324308 (E_RNA) where: Base-Base interactions energy: -375.039 where: short stacking energy: -136.852 Base-Backbone interact. energy: 1.847 local terms energy: -137.132313 where: bonds (distance) C4'-P energy: -29.408 bonds (distance) P-C4' energy: -20.977 flat angles C4'-P-C4' energy: -30.519 flat angles P-C4'-P energy: -19.521 tors. eta vs tors. theta energy: -36.708 Dist. restrs. and SS energy: 1.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -505.169533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.169533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.496266 (E_RNA) where: Base-Base interactions energy: -379.389 where: short stacking energy: -140.325 Base-Backbone interact. energy: 0.747 local terms energy: -127.854293 where: bonds (distance) C4'-P energy: -27.285 bonds (distance) P-C4' energy: -18.348 flat angles C4'-P-C4' energy: -27.027 flat angles P-C4'-P energy: -15.999 tors. eta vs tors. theta energy: -39.195 Dist. restrs. and SS energy: 1.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -604.123132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.123132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.565937 (E_RNA) where: Base-Base interactions energy: -437.621 where: short stacking energy: -169.352 Base-Backbone interact. energy: -0.332 local terms energy: -166.612316 where: bonds (distance) C4'-P energy: -29.212 bonds (distance) P-C4' energy: -27.354 flat angles C4'-P-C4' energy: -31.415 flat angles P-C4'-P energy: -26.490 tors. eta vs tors. theta energy: -52.143 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -591.317462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.317462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.494484 (E_RNA) where: Base-Base interactions energy: -435.368 where: short stacking energy: -169.259 Base-Backbone interact. energy: -0.001 local terms energy: -156.125456 where: bonds (distance) C4'-P energy: -27.016 bonds (distance) P-C4' energy: -25.269 flat angles C4'-P-C4' energy: -28.144 flat angles P-C4'-P energy: -25.361 tors. eta vs tors. theta energy: -50.334 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: 3 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -585.618043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.618043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.841722 (E_RNA) where: Base-Base interactions energy: -436.615 where: short stacking energy: -165.020 Base-Backbone interact. energy: -0.049 local terms energy: -149.927455 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -20.748 flat angles C4'-P-C4' energy: -29.608 flat angles P-C4'-P energy: -26.212 tors. eta vs tors. theta energy: -50.139 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.749 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -586.737888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.737888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.113359 (E_RNA) where: Base-Base interactions energy: -423.415 where: short stacking energy: -162.861 Base-Backbone interact. energy: -0.000 local terms energy: -163.698237 where: bonds (distance) C4'-P energy: -28.451 bonds (distance) P-C4' energy: -23.327 flat angles C4'-P-C4' energy: -34.904 flat angles P-C4'-P energy: -26.878 tors. eta vs tors. theta energy: -50.139 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: 8 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -559.772789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.772789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.272270 (E_RNA) where: Base-Base interactions energy: -408.186 where: short stacking energy: -145.394 Base-Backbone interact. energy: -0.030 local terms energy: -152.055473 where: bonds (distance) C4'-P energy: -22.272 bonds (distance) P-C4' energy: -23.418 flat angles C4'-P-C4' energy: -35.746 flat angles P-C4'-P energy: -25.299 tors. eta vs tors. theta energy: -45.320 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -523.521328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.521328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.949176 (E_RNA) where: Base-Base interactions energy: -383.061 where: short stacking energy: -139.138 Base-Backbone interact. energy: -1.012 local terms energy: -140.876604 where: bonds (distance) C4'-P energy: -20.276 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -24.190 tors. eta vs tors. theta energy: -37.567 Dist. restrs. and SS energy: 1.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -504.794977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.794977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.975751 (E_RNA) where: Base-Base interactions energy: -378.536 where: short stacking energy: -133.670 Base-Backbone interact. energy: 0.965 local terms energy: -129.624043 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -25.877 flat angles C4'-P-C4' energy: -26.682 flat angles P-C4'-P energy: -21.618 tors. eta vs tors. theta energy: -30.396 Dist. restrs. and SS energy: 2.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -519.381603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.381603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.374171 (E_RNA) where: Base-Base interactions energy: -387.724 where: short stacking energy: -143.288 Base-Backbone interact. energy: -0.066 local terms energy: -132.584678 where: bonds (distance) C4'-P energy: -25.654 bonds (distance) P-C4' energy: -24.600 flat angles C4'-P-C4' energy: -26.754 flat angles P-C4'-P energy: -16.254 tors. eta vs tors. theta energy: -39.323 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -482.194863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.194863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.320483 (E_RNA) where: Base-Base interactions energy: -361.270 where: short stacking energy: -140.242 Base-Backbone interact. energy: 0.409 local terms energy: -126.459611 where: bonds (distance) C4'-P energy: -20.762 bonds (distance) P-C4' energy: -31.158 flat angles C4'-P-C4' energy: -23.901 flat angles P-C4'-P energy: -14.874 tors. eta vs tors. theta energy: -35.765 Dist. restrs. and SS energy: 5.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -476.979521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.979521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.101155 (E_RNA) where: Base-Base interactions energy: -364.883 where: short stacking energy: -132.901 Base-Backbone interact. energy: 0.655 local terms energy: -114.873259 where: bonds (distance) C4'-P energy: -18.833 bonds (distance) P-C4' energy: -29.093 flat angles C4'-P-C4' energy: -24.393 flat angles P-C4'-P energy: -9.171 tors. eta vs tors. theta energy: -33.383 Dist. restrs. and SS energy: 2.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -599.105547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.105547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.258628 (E_RNA) where: Base-Base interactions energy: -438.665 where: short stacking energy: -163.248 Base-Backbone interact. energy: -0.001 local terms energy: -160.592087 where: bonds (distance) C4'-P energy: -26.470 bonds (distance) P-C4' energy: -29.679 flat angles C4'-P-C4' energy: -33.013 flat angles P-C4'-P energy: -23.789 tors. eta vs tors. theta energy: -47.641 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -592.111983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.111983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.242381 (E_RNA) where: Base-Base interactions energy: -438.585 where: short stacking energy: -165.378 Base-Backbone interact. energy: -0.042 local terms energy: -153.615013 where: bonds (distance) C4'-P energy: -23.748 bonds (distance) P-C4' energy: -25.265 flat angles C4'-P-C4' energy: -30.089 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -50.558 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: 5 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -586.523346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.523346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.789918 (E_RNA) where: Base-Base interactions energy: -427.300 where: short stacking energy: -162.362 Base-Backbone interact. energy: -0.004 local terms energy: -159.486562 where: bonds (distance) C4'-P energy: -29.760 bonds (distance) P-C4' energy: -29.090 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -21.569 tors. eta vs tors. theta energy: -47.153 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -579.966897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.966897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.090432 (E_RNA) where: Base-Base interactions energy: -432.920 where: short stacking energy: -162.411 Base-Backbone interact. energy: -0.077 local terms energy: -148.776160 where: bonds (distance) C4'-P energy: -25.875 bonds (distance) P-C4' energy: -27.954 flat angles C4'-P-C4' energy: -27.819 flat angles P-C4'-P energy: -17.217 tors. eta vs tors. theta energy: -49.911 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.683 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -571.987110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.987110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.001465 (E_RNA) where: Base-Base interactions energy: -418.883 where: short stacking energy: -163.363 Base-Backbone interact. energy: -0.014 local terms energy: -154.104354 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -24.813 flat angles C4'-P-C4' energy: -31.059 flat angles P-C4'-P energy: -23.382 tors. eta vs tors. theta energy: -48.956 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -533.768963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.768963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.875192 (E_RNA) where: Base-Base interactions energy: -405.663 where: short stacking energy: -140.741 Base-Backbone interact. energy: 0.173 local terms energy: -128.385139 where: bonds (distance) C4'-P energy: -18.077 bonds (distance) P-C4' energy: -23.477 flat angles C4'-P-C4' energy: -28.947 flat angles P-C4'-P energy: -19.998 tors. eta vs tors. theta energy: -37.888 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -498.483369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.483369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.687818 (E_RNA) where: Base-Base interactions energy: -361.644 where: short stacking energy: -133.534 Base-Backbone interact. energy: -0.204 local terms energy: -138.839967 where: bonds (distance) C4'-P energy: -22.050 bonds (distance) P-C4' energy: -31.556 flat angles C4'-P-C4' energy: -27.468 flat angles P-C4'-P energy: -20.198 tors. eta vs tors. theta energy: -37.568 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: 8, replica: 9 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -496.224432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.224432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.932773 (E_RNA) where: Base-Base interactions energy: -384.047 where: short stacking energy: -141.955 Base-Backbone interact. energy: -0.435 local terms energy: -113.450463 where: bonds (distance) C4'-P energy: -18.096 bonds (distance) P-C4' energy: -24.781 flat angles C4'-P-C4' energy: -24.062 flat angles P-C4'-P energy: -10.556 tors. eta vs tors. theta energy: -35.955 Dist. restrs. and SS energy: 1.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -476.855450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.855450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.210040 (E_RNA) where: Base-Base interactions energy: -366.584 where: short stacking energy: -134.064 Base-Backbone interact. energy: 0.039 local terms energy: -111.664861 where: bonds (distance) C4'-P energy: -20.369 bonds (distance) P-C4' energy: -22.270 flat angles C4'-P-C4' energy: -21.904 flat angles P-C4'-P energy: -12.507 tors. eta vs tors. theta energy: -34.615 Dist. restrs. and SS energy: 1.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -473.025624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.025624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.614124 (E_RNA) where: Base-Base interactions energy: -344.517 where: short stacking energy: -118.958 Base-Backbone interact. energy: -0.111 local terms energy: -134.986993 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -29.082 flat angles C4'-P-C4' energy: -25.709 flat angles P-C4'-P energy: -17.812 tors. eta vs tors. theta energy: -37.789 Dist. restrs. and SS energy: 6.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -592.025862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.025862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.132634 (E_RNA) where: Base-Base interactions energy: -433.276 where: short stacking energy: -164.335 Base-Backbone interact. energy: -0.137 local terms energy: -158.719726 where: bonds (distance) C4'-P energy: -28.763 bonds (distance) P-C4' energy: -25.717 flat angles C4'-P-C4' energy: -34.617 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -46.955 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: 149 Temperature: 0.950000 Total energy: -601.642851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.642851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.723156 (E_RNA) where: Base-Base interactions energy: -438.944 where: short stacking energy: -167.188 Base-Backbone interact. energy: -0.002 local terms energy: -162.776618 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -30.048 flat angles C4'-P-C4' energy: -34.078 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: -51.206 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -594.961209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.961209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.006077 (E_RNA) where: Base-Base interactions energy: -435.137 where: short stacking energy: -166.426 Base-Backbone interact. energy: -0.001 local terms energy: -159.868314 where: bonds (distance) C4'-P energy: -23.569 bonds (distance) P-C4' energy: -33.946 flat angles C4'-P-C4' energy: -29.236 flat angles P-C4'-P energy: -24.509 tors. eta vs tors. theta energy: -48.608 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -577.446842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.446842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.794836 (E_RNA) where: Base-Base interactions energy: -427.031 where: short stacking energy: -159.145 Base-Backbone interact. energy: -0.005 local terms energy: -150.758302 where: bonds (distance) C4'-P energy: -18.312 bonds (distance) P-C4' energy: -27.188 flat angles C4'-P-C4' energy: -34.050 flat angles P-C4'-P energy: -22.733 tors. eta vs tors. theta energy: -48.475 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -569.585904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.585904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.146734 (E_RNA) where: Base-Base interactions energy: -421.610 where: short stacking energy: -161.239 Base-Backbone interact. energy: -0.041 local terms energy: -150.656496 where: bonds (distance) C4'-P energy: -24.676 bonds (distance) P-C4' energy: -26.356 flat angles C4'-P-C4' energy: -27.342 flat angles P-C4'-P energy: -24.259 tors. eta vs tors. theta energy: -48.024 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.161 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -508.675387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.675387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.658340 (E_RNA) where: Base-Base interactions energy: -385.812 where: short stacking energy: -142.956 Base-Backbone interact. energy: 3.352 local terms energy: -129.169662 where: bonds (distance) C4'-P energy: -29.182 bonds (distance) P-C4' energy: -19.570 flat angles C4'-P-C4' energy: -28.444 flat angles P-C4'-P energy: -13.707 tors. eta vs tors. theta energy: -38.266 Dist. restrs. and SS energy: 1.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.971 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -535.223891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.223891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.058056 (E_RNA) where: Base-Base interactions energy: -387.254 where: short stacking energy: -144.154 Base-Backbone interact. energy: 0.368 local terms energy: -149.171808 where: bonds (distance) C4'-P energy: -28.188 bonds (distance) P-C4' energy: -28.009 flat angles C4'-P-C4' energy: -29.960 flat angles P-C4'-P energy: -25.720 tors. eta vs tors. theta energy: -37.295 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: 8, replica: 6 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -517.563839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.563839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.553595 (E_RNA) where: Base-Base interactions energy: -385.388 where: short stacking energy: -140.536 Base-Backbone interact. energy: -0.200 local terms energy: -132.965976 where: bonds (distance) C4'-P energy: -24.580 bonds (distance) P-C4' energy: -25.443 flat angles C4'-P-C4' energy: -26.345 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -37.158 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -487.679583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.679583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.893277 (E_RNA) where: Base-Base interactions energy: -366.260 where: short stacking energy: -140.042 Base-Backbone interact. energy: 0.710 local terms energy: -125.343136 where: bonds (distance) C4'-P energy: -21.114 bonds (distance) P-C4' energy: -24.668 flat angles C4'-P-C4' energy: -22.122 flat angles P-C4'-P energy: -18.045 tors. eta vs tors. theta energy: -39.394 Dist. restrs. and SS energy: 3.214 (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: 1 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -473.312352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.312352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.428107 (E_RNA) where: Base-Base interactions energy: -352.902 where: short stacking energy: -130.713 Base-Backbone interact. energy: 1.763 local terms energy: -128.289712 where: bonds (distance) C4'-P energy: -20.845 bonds (distance) P-C4' energy: -27.191 flat angles C4'-P-C4' energy: -27.102 flat angles P-C4'-P energy: -19.876 tors. eta vs tors. theta energy: -33.276 Dist. restrs. and SS energy: 6.116 (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: 5 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -599.915243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.915243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.103642 (E_RNA) where: Base-Base interactions energy: -439.270 where: short stacking energy: -172.312 Base-Backbone interact. energy: -0.007 local terms energy: -160.826800 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -30.311 flat angles C4'-P-C4' energy: -34.691 flat angles P-C4'-P energy: -19.849 tors. eta vs tors. theta energy: -49.961 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -592.779957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.779957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.933858 (E_RNA) where: Base-Base interactions energy: -431.866 where: short stacking energy: -163.640 Base-Backbone interact. energy: -0.007 local terms energy: -161.060969 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -26.680 flat angles C4'-P-C4' energy: -28.772 flat angles P-C4'-P energy: -28.468 tors. eta vs tors. theta energy: -49.590 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -593.804968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.804968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.342075 (E_RNA) where: Base-Base interactions energy: -426.258 where: short stacking energy: -160.508 Base-Backbone interact. energy: -0.000 local terms energy: -168.083837 where: bonds (distance) C4'-P energy: -29.142 bonds (distance) P-C4' energy: -31.024 flat angles C4'-P-C4' energy: -31.792 flat angles P-C4'-P energy: -24.534 tors. eta vs tors. theta energy: -51.592 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: 8 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -578.579243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.579243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.741889 (E_RNA) where: Base-Base interactions energy: -423.736 where: short stacking energy: -158.254 Base-Backbone interact. energy: -0.000 local terms energy: -155.005859 where: bonds (distance) C4'-P energy: -22.898 bonds (distance) P-C4' energy: -33.132 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -20.586 tors. eta vs tors. theta energy: -47.476 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -569.966570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.966570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.119526 (E_RNA) where: Base-Base interactions energy: -420.298 where: short stacking energy: -158.652 Base-Backbone interact. energy: -0.001 local terms energy: -149.820270 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -25.271 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -50.807 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: 7 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -506.160565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.160565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.880873 (E_RNA) where: Base-Base interactions energy: -374.491 where: short stacking energy: -134.992 Base-Backbone interact. energy: 0.227 local terms energy: -133.616983 where: bonds (distance) C4'-P energy: -25.801 bonds (distance) P-C4' energy: -24.640 flat angles C4'-P-C4' energy: -28.725 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -31.992 Dist. restrs. and SS energy: 1.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -525.164788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.164788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.673908 (E_RNA) where: Base-Base interactions energy: -397.145 where: short stacking energy: -143.598 Base-Backbone interact. energy: 0.418 local terms energy: -131.032177 where: bonds (distance) C4'-P energy: -21.250 bonds (distance) P-C4' energy: -24.682 flat angles C4'-P-C4' energy: -25.736 flat angles P-C4'-P energy: -20.187 tors. eta vs tors. theta energy: -39.178 Dist. restrs. and SS energy: 1.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.085 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -499.369925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.369925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.325659 (E_RNA) where: Base-Base interactions energy: -378.988 where: short stacking energy: -141.662 Base-Backbone interact. energy: -0.595 local terms energy: -121.743124 where: bonds (distance) C4'-P energy: -20.025 bonds (distance) P-C4' energy: -22.141 flat angles C4'-P-C4' energy: -28.153 flat angles P-C4'-P energy: -18.506 tors. eta vs tors. theta energy: -32.918 Dist. restrs. and SS energy: 1.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -493.882995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.882995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.153741 (E_RNA) where: Base-Base interactions energy: -368.736 where: short stacking energy: -144.545 Base-Backbone interact. energy: -0.193 local terms energy: -128.224551 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -15.884 flat angles C4'-P-C4' energy: -27.278 flat angles P-C4'-P energy: -20.295 tors. eta vs tors. theta energy: -36.338 Dist. restrs. and SS energy: 3.271 (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: 9 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -473.725176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.725176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.500758 (E_RNA) where: Base-Base interactions energy: -353.152 where: short stacking energy: -131.705 Base-Backbone interact. energy: -0.930 local terms energy: -122.418988 where: bonds (distance) C4'-P energy: -22.017 bonds (distance) P-C4' energy: -25.220 flat angles C4'-P-C4' energy: -28.092 flat angles P-C4'-P energy: -13.769 tors. eta vs tors. theta energy: -33.321 Dist. restrs. and SS energy: 2.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -609.571827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.571827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.954977 (E_RNA) where: Base-Base interactions energy: -446.722 where: short stacking energy: -170.355 Base-Backbone interact. energy: -0.002 local terms energy: -163.231333 where: bonds (distance) C4'-P energy: -28.442 bonds (distance) P-C4' energy: -27.595 flat angles C4'-P-C4' energy: -34.591 flat angles P-C4'-P energy: -23.326 tors. eta vs tors. theta energy: -49.278 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -596.355030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.355030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.491055 (E_RNA) where: Base-Base interactions energy: -434.009 where: short stacking energy: -161.371 Base-Backbone interact. energy: -0.290 local terms energy: -162.191918 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -31.754 flat angles C4'-P-C4' energy: -28.828 flat angles P-C4'-P energy: -25.170 tors. eta vs tors. theta energy: -49.732 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: 4 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -585.713581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.713581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.825507 (E_RNA) where: Base-Base interactions energy: -427.670 where: short stacking energy: -166.835 Base-Backbone interact. energy: -0.003 local terms energy: -158.152439 where: bonds (distance) C4'-P energy: -27.093 bonds (distance) P-C4' energy: -23.175 flat angles C4'-P-C4' energy: -30.635 flat angles P-C4'-P energy: -27.073 tors. eta vs tors. theta energy: -50.176 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: 3 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -588.162252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.162252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.332978 (E_RNA) where: Base-Base interactions energy: -428.983 where: short stacking energy: -164.541 Base-Backbone interact. energy: -0.004 local terms energy: -159.345998 where: bonds (distance) C4'-P energy: -26.099 bonds (distance) P-C4' energy: -24.362 flat angles C4'-P-C4' energy: -33.283 flat angles P-C4'-P energy: -24.975 tors. eta vs tors. theta energy: -50.627 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: 8 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -574.895462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.895462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.252802 (E_RNA) where: Base-Base interactions energy: -420.286 where: short stacking energy: -159.872 Base-Backbone interact. energy: 0.213 local terms energy: -155.179146 where: bonds (distance) C4'-P energy: -23.450 bonds (distance) P-C4' energy: -25.977 flat angles C4'-P-C4' energy: -35.299 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: -49.464 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: 7 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -512.727239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.727239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.760837 (E_RNA) where: Base-Base interactions energy: -384.039 where: short stacking energy: -143.265 Base-Backbone interact. energy: 0.009 local terms energy: -131.730436 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -22.821 flat angles C4'-P-C4' energy: -28.074 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -35.712 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: 7, replica: 10 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -515.467937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.467937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.435878 (E_RNA) where: Base-Base interactions energy: -387.017 where: short stacking energy: -143.133 Base-Backbone interact. energy: 1.201 local terms energy: -133.272155 where: bonds (distance) C4'-P energy: -18.869 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -29.489 flat angles P-C4'-P energy: -18.251 tors. eta vs tors. theta energy: -39.079 Dist. restrs. and SS energy: 1.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.652 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -512.024409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.024409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.282684 (E_RNA) where: Base-Base interactions energy: -370.689 where: short stacking energy: -144.690 Base-Backbone interact. energy: 0.220 local terms energy: -146.813686 where: bonds (distance) C4'-P energy: -30.005 bonds (distance) P-C4' energy: -19.844 flat angles C4'-P-C4' energy: -31.964 flat angles P-C4'-P energy: -23.949 tors. eta vs tors. theta energy: -41.053 Dist. restrs. and SS energy: 5.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -474.888041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.888041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.132309 (E_RNA) where: Base-Base interactions energy: -356.704 where: short stacking energy: -129.463 Base-Backbone interact. energy: -0.062 local terms energy: -122.366037 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -17.276 flat angles C4'-P-C4' energy: -29.015 flat angles P-C4'-P energy: -20.370 tors. eta vs tors. theta energy: -34.008 Dist. restrs. and SS energy: 4.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -458.634783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.634783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.194186 (E_RNA) where: Base-Base interactions energy: -352.583 where: short stacking energy: -135.803 Base-Backbone interact. energy: 3.972 local terms energy: -117.821674 where: bonds (distance) C4'-P energy: -21.264 bonds (distance) P-C4' energy: -12.619 flat angles C4'-P-C4' energy: -29.407 flat angles P-C4'-P energy: -18.298 tors. eta vs tors. theta energy: -36.233 Dist. restrs. and SS energy: 5.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.239 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -606.853674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.853674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.412983 (E_RNA) where: Base-Base interactions energy: -439.870 where: short stacking energy: -168.502 Base-Backbone interact. energy: -0.000 local terms energy: -167.542605 where: bonds (distance) C4'-P energy: -25.681 bonds (distance) P-C4' energy: -32.102 flat angles C4'-P-C4' energy: -31.870 flat angles P-C4'-P energy: -28.102 tors. eta vs tors. theta energy: -49.788 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: 2, replica: 2 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -589.800829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.800829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.008298 (E_RNA) where: Base-Base interactions energy: -429.637 where: short stacking energy: -166.052 Base-Backbone interact. energy: -0.001 local terms energy: -160.370904 where: bonds (distance) C4'-P energy: -29.178 bonds (distance) P-C4' energy: -27.227 flat angles C4'-P-C4' energy: -33.489 flat angles P-C4'-P energy: -20.597 tors. eta vs tors. theta energy: -49.880 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: 3 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -591.575305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.575305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.792897 (E_RNA) where: Base-Base interactions energy: -432.069 where: short stacking energy: -161.945 Base-Backbone interact. energy: -0.731 local terms energy: -158.992253 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -31.230 flat angles C4'-P-C4' energy: -32.607 flat angles P-C4'-P energy: -21.607 tors. eta vs tors. theta energy: -51.160 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: 4 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -602.277586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.277586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.401823 (E_RNA) where: Base-Base interactions energy: -440.837 where: short stacking energy: -167.330 Base-Backbone interact. energy: 2.932 local terms energy: -164.496508 where: bonds (distance) C4'-P energy: -28.891 bonds (distance) P-C4' energy: -27.568 flat angles C4'-P-C4' energy: -32.960 flat angles P-C4'-P energy: -25.295 tors. eta vs tors. theta energy: -49.782 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: 152 Temperature: 1.100000 Total energy: -579.463505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.463505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.617161 (E_RNA) where: Base-Base interactions energy: -429.700 where: short stacking energy: -160.695 Base-Backbone interact. energy: -0.004 local terms energy: -149.913469 where: bonds (distance) C4'-P energy: -22.813 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -19.649 tors. eta vs tors. theta energy: -49.422 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -508.852926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.852926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.198812 (E_RNA) where: Base-Base interactions energy: -382.992 where: short stacking energy: -144.243 Base-Backbone interact. energy: 4.717 local terms energy: -131.924088 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -25.702 flat angles C4'-P-C4' energy: -30.335 flat angles P-C4'-P energy: -14.364 tors. eta vs tors. theta energy: -35.756 Dist. restrs. and SS energy: 1.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -505.607356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.607356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.890701 (E_RNA) where: Base-Base interactions energy: -369.802 where: short stacking energy: -141.574 Base-Backbone interact. energy: -0.145 local terms energy: -137.942958 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -21.357 flat angles C4'-P-C4' energy: -32.665 flat angles P-C4'-P energy: -19.800 tors. eta vs tors. theta energy: -36.821 Dist. restrs. and SS energy: 2.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -517.202520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.202520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.117262 (E_RNA) where: Base-Base interactions energy: -391.144 where: short stacking energy: -142.306 Base-Backbone interact. energy: 2.713 local terms energy: -130.686492 where: bonds (distance) C4'-P energy: -18.945 bonds (distance) P-C4' energy: -23.273 flat angles C4'-P-C4' energy: -28.581 flat angles P-C4'-P energy: -21.113 tors. eta vs tors. theta energy: -38.773 Dist. restrs. and SS energy: 1.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -476.909819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.909819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.673444 (E_RNA) where: Base-Base interactions energy: -366.220 where: short stacking energy: -128.079 Base-Backbone interact. energy: -0.110 local terms energy: -112.343517 where: bonds (distance) C4'-P energy: -11.872 bonds (distance) P-C4' energy: -23.752 flat angles C4'-P-C4' energy: -30.125 flat angles P-C4'-P energy: -16.610 tors. eta vs tors. theta energy: -29.984 Dist. restrs. and SS energy: 1.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -475.123670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.123670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.467652 (E_RNA) where: Base-Base interactions energy: -360.993 where: short stacking energy: -143.213 Base-Backbone interact. energy: -0.270 local terms energy: -118.593216 where: bonds (distance) C4'-P energy: -21.619 bonds (distance) P-C4' energy: -15.921 flat angles C4'-P-C4' energy: -25.254 flat angles P-C4'-P energy: -16.315 tors. eta vs tors. theta energy: -39.485 Dist. restrs. and SS energy: 4.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -608.658250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.658250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.099720 (E_RNA) where: Base-Base interactions energy: -440.927 where: short stacking energy: -169.279 Base-Backbone interact. energy: -0.003 local terms energy: -168.169344 where: bonds (distance) C4'-P energy: -28.414 bonds (distance) P-C4' energy: -34.993 flat angles C4'-P-C4' energy: -31.918 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -50.466 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: 2 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -597.689134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.689134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.741391 (E_RNA) where: Base-Base interactions energy: -440.433 where: short stacking energy: -165.076 Base-Backbone interact. energy: -0.001 local terms energy: -157.307890 where: bonds (distance) C4'-P energy: -26.093 bonds (distance) P-C4' energy: -19.557 flat angles C4'-P-C4' energy: -34.530 flat angles P-C4'-P energy: -27.485 tors. eta vs tors. theta energy: -49.643 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: 3 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -598.058924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.058924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.190026 (E_RNA) where: Base-Base interactions energy: -431.798 where: short stacking energy: -162.599 Base-Backbone interact. energy: -0.004 local terms energy: -167.032189 where: bonds (distance) C4'-P energy: -27.919 bonds (distance) P-C4' energy: -29.676 flat angles C4'-P-C4' energy: -33.587 flat angles P-C4'-P energy: -25.193 tors. eta vs tors. theta energy: -50.658 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.644 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -587.683914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.683914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.066008 (E_RNA) where: Base-Base interactions energy: -435.535 where: short stacking energy: -168.964 Base-Backbone interact. energy: -0.593 local terms energy: -151.937543 where: bonds (distance) C4'-P energy: -24.685 bonds (distance) P-C4' energy: -23.316 flat angles C4'-P-C4' energy: -28.158 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -53.215 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: 4 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -575.930297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.930297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.468597 (E_RNA) where: Base-Base interactions energy: -420.406 where: short stacking energy: -159.042 Base-Backbone interact. energy: -0.239 local terms energy: -155.823523 where: bonds (distance) C4'-P energy: -29.011 bonds (distance) P-C4' energy: -26.373 flat angles C4'-P-C4' energy: -31.544 flat angles P-C4'-P energy: -18.033 tors. eta vs tors. theta energy: -50.863 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: 6, replica: 6 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -512.834498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.834498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.434068 (E_RNA) where: Base-Base interactions energy: -383.848 where: short stacking energy: -144.174 Base-Backbone interact. energy: 1.535 local terms energy: -133.120669 where: bonds (distance) C4'-P energy: -22.149 bonds (distance) P-C4' energy: -26.565 flat angles C4'-P-C4' energy: -30.091 flat angles P-C4'-P energy: -16.266 tors. eta vs tors. theta energy: -38.049 Dist. restrs. and SS energy: 2.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -492.718043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.718043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.710871 (E_RNA) where: Base-Base interactions energy: -360.564 where: short stacking energy: -129.155 Base-Backbone interact. energy: 3.208 local terms energy: -138.355402 where: bonds (distance) C4'-P energy: -28.440 bonds (distance) P-C4' energy: -26.809 flat angles C4'-P-C4' energy: -27.263 flat angles P-C4'-P energy: -20.600 tors. eta vs tors. theta energy: -35.242 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: 8, replica: 10 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -508.509660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.509660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.858163 (E_RNA) where: Base-Base interactions energy: -386.996 where: short stacking energy: -133.858 Base-Backbone interact. energy: 0.696 local terms energy: -124.425492 where: bonds (distance) C4'-P energy: -18.612 bonds (distance) P-C4' energy: -25.934 flat angles C4'-P-C4' energy: -29.610 flat angles P-C4'-P energy: -11.806 tors. eta vs tors. theta energy: -38.462 Dist. restrs. and SS energy: 1.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.867 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -473.638899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.638899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.416724 (E_RNA) where: Base-Base interactions energy: -348.661 where: short stacking energy: -127.136 Base-Backbone interact. energy: -0.212 local terms energy: -128.543052 where: bonds (distance) C4'-P energy: -19.094 bonds (distance) P-C4' energy: -29.632 flat angles C4'-P-C4' energy: -26.889 flat angles P-C4'-P energy: -18.893 tors. eta vs tors. theta energy: -34.035 Dist. restrs. and SS energy: 3.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -476.152348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.152348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.034069 (E_RNA) where: Base-Base interactions energy: -358.089 where: short stacking energy: -126.781 Base-Backbone interact. energy: 5.080 local terms energy: -124.024784 where: bonds (distance) C4'-P energy: -13.164 bonds (distance) P-C4' energy: -22.596 flat angles C4'-P-C4' energy: -28.130 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -37.048 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -602.416572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.416572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.522928 (E_RNA) where: Base-Base interactions energy: -445.941 where: short stacking energy: -166.410 Base-Backbone interact. energy: -0.003 local terms energy: -156.578944 where: bonds (distance) C4'-P energy: -27.040 bonds (distance) P-C4' energy: -28.619 flat angles C4'-P-C4' energy: -29.374 flat angles P-C4'-P energy: -20.854 tors. eta vs tors. theta energy: -50.690 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: 5 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -594.270003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.270003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.648114 (E_RNA) where: Base-Base interactions energy: -437.325 where: short stacking energy: -164.610 Base-Backbone interact. energy: -0.001 local terms energy: -157.322986 where: bonds (distance) C4'-P energy: -31.737 bonds (distance) P-C4' energy: -27.935 flat angles C4'-P-C4' energy: -26.725 flat angles P-C4'-P energy: -20.969 tors. eta vs tors. theta energy: -49.956 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: 8 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -599.889939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.889939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.213449 (E_RNA) where: Base-Base interactions energy: -435.758 where: short stacking energy: -164.085 Base-Backbone interact. energy: -0.003 local terms energy: -164.452474 where: bonds (distance) C4'-P energy: -28.715 bonds (distance) P-C4' energy: -27.754 flat angles C4'-P-C4' energy: -34.432 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -50.879 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -585.823902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.823902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.149844 (E_RNA) where: Base-Base interactions energy: -425.930 where: short stacking energy: -157.581 Base-Backbone interact. energy: -0.041 local terms energy: -160.178894 where: bonds (distance) C4'-P energy: -29.207 bonds (distance) P-C4' energy: -32.761 flat angles C4'-P-C4' energy: -28.934 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -49.441 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -518.716038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.716038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.754526 (E_RNA) where: Base-Base interactions energy: -386.352 where: short stacking energy: -135.420 Base-Backbone interact. energy: -0.465 local terms energy: -133.937646 where: bonds (distance) C4'-P energy: -27.471 bonds (distance) P-C4' energy: -22.942 flat angles C4'-P-C4' energy: -28.314 flat angles P-C4'-P energy: -20.534 tors. eta vs tors. theta energy: -34.676 Dist. restrs. and SS energy: 2.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -572.592915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.592915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.001885 (E_RNA) where: Base-Base interactions energy: -417.137 where: short stacking energy: -161.601 Base-Backbone interact. energy: -0.161 local terms energy: -155.704479 where: bonds (distance) C4'-P energy: -26.216 bonds (distance) P-C4' energy: -20.282 flat angles C4'-P-C4' energy: -34.014 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -51.935 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -523.485393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.485393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.490823 (E_RNA) where: Base-Base interactions energy: -384.337 where: short stacking energy: -141.507 Base-Backbone interact. energy: -0.467 local terms energy: -141.819555 where: bonds (distance) C4'-P energy: -26.848 bonds (distance) P-C4' energy: -22.606 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -38.156 Dist. restrs. and SS energy: 3.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -493.341152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.341152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.546460 (E_RNA) where: Base-Base interactions energy: -370.210 where: short stacking energy: -138.191 Base-Backbone interact. energy: -0.217 local terms energy: -126.119301 where: bonds (distance) C4'-P energy: -18.903 bonds (distance) P-C4' energy: -28.385 flat angles C4'-P-C4' energy: -24.854 flat angles P-C4'-P energy: -17.297 tors. eta vs tors. theta energy: -36.680 Dist. restrs. and SS energy: 3.205 (S_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: -505.307120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.307120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.668646 (E_RNA) where: Base-Base interactions energy: -369.647 where: short stacking energy: -136.883 Base-Backbone interact. energy: -0.473 local terms energy: -137.860677 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -19.059 flat angles C4'-P-C4' energy: -32.810 flat angles P-C4'-P energy: -21.342 tors. eta vs tors. theta energy: -40.904 Dist. restrs. and SS energy: 2.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -465.600178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.600178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.035256 (E_RNA) where: Base-Base interactions energy: -353.669 where: short stacking energy: -132.538 Base-Backbone interact. energy: -0.495 local terms energy: -114.871777 where: bonds (distance) C4'-P energy: -22.521 bonds (distance) P-C4' energy: -15.078 flat angles C4'-P-C4' energy: -23.900 flat angles P-C4'-P energy: -18.157 tors. eta vs tors. theta energy: -35.216 Dist. restrs. and SS energy: 3.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -610.746112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.746112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.864953 (E_RNA) where: Base-Base interactions energy: -444.317 where: short stacking energy: -167.353 Base-Backbone interact. energy: -0.000 local terms energy: -166.547879 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -31.189 flat angles C4'-P-C4' energy: -31.506 flat angles P-C4'-P energy: -27.147 tors. eta vs tors. theta energy: -49.862 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: 5 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -602.992513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.992513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.499044 (E_RNA) where: Base-Base interactions energy: -442.699 where: short stacking energy: -167.063 Base-Backbone interact. energy: -0.000 local terms energy: -161.188268 where: bonds (distance) C4'-P energy: -25.715 bonds (distance) P-C4' energy: -29.717 flat angles C4'-P-C4' energy: -30.331 flat angles P-C4'-P energy: -25.514 tors. eta vs tors. theta energy: -49.911 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -597.686206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.686206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.787532 (E_RNA) where: Base-Base interactions energy: -433.289 where: short stacking energy: -162.936 Base-Backbone interact. energy: -0.002 local terms energy: -164.496382 where: bonds (distance) C4'-P energy: -26.325 bonds (distance) P-C4' energy: -28.280 flat angles C4'-P-C4' energy: -32.870 flat angles P-C4'-P energy: -26.039 tors. eta vs tors. theta energy: -50.982 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: 3 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -586.724618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.724618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.215772 (E_RNA) where: Base-Base interactions energy: -430.621 where: short stacking energy: -165.436 Base-Backbone interact. energy: -0.043 local terms energy: -158.691525 where: bonds (distance) C4'-P energy: -15.568 bonds (distance) P-C4' energy: -33.407 flat angles C4'-P-C4' energy: -33.662 flat angles P-C4'-P energy: -24.198 tors. eta vs tors. theta energy: -51.857 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.139 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -521.239265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.239265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.401614 (E_RNA) where: Base-Base interactions energy: -377.349 where: short stacking energy: -132.365 Base-Backbone interact. energy: -0.378 local terms energy: -144.674912 where: bonds (distance) C4'-P energy: -29.599 bonds (distance) P-C4' energy: -24.066 flat angles C4'-P-C4' energy: -29.814 flat angles P-C4'-P energy: -24.994 tors. eta vs tors. theta energy: -36.201 Dist. restrs. and SS energy: 1.162 (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: 4 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -575.170228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.170228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.499723 (E_RNA) where: Base-Base interactions energy: -424.134 where: short stacking energy: -162.907 Base-Backbone interact. energy: -0.383 local terms energy: -150.982889 where: bonds (distance) C4'-P energy: -25.400 bonds (distance) P-C4' energy: -28.811 flat angles C4'-P-C4' energy: -27.950 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -47.319 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: 7, replica: 10 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -525.536740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.536740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.412314 (E_RNA) where: Base-Base interactions energy: -397.929 where: short stacking energy: -147.764 Base-Backbone interact. energy: -0.910 local terms energy: -127.573399 where: bonds (distance) C4'-P energy: -15.483 bonds (distance) P-C4' energy: -22.627 flat angles C4'-P-C4' energy: -29.779 flat angles P-C4'-P energy: -21.385 tors. eta vs tors. theta energy: -38.300 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -498.478339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.478339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.376505 (E_RNA) where: Base-Base interactions energy: -372.757 where: short stacking energy: -143.388 Base-Backbone interact. energy: 0.906 local terms energy: -128.525991 where: bonds (distance) C4'-P energy: -26.557 bonds (distance) P-C4' energy: -20.213 flat angles C4'-P-C4' energy: -28.615 flat angles P-C4'-P energy: -16.908 tors. eta vs tors. theta energy: -36.234 Dist. restrs. and SS energy: 1.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -471.751042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.751042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.460199 (E_RNA) where: Base-Base interactions energy: -355.442 where: short stacking energy: -128.335 Base-Backbone interact. energy: -0.639 local terms energy: -118.395981 where: bonds (distance) C4'-P energy: -19.249 bonds (distance) P-C4' energy: -20.642 flat angles C4'-P-C4' energy: -26.918 flat angles P-C4'-P energy: -17.646 tors. eta vs tors. theta energy: -33.941 Dist. restrs. and SS energy: 2.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -476.521018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.521018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.626724 (E_RNA) where: Base-Base interactions energy: -350.337 where: short stacking energy: -129.723 Base-Backbone interact. energy: 1.505 local terms energy: -129.794220 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -19.919 flat angles C4'-P-C4' energy: -29.375 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -36.106 Dist. restrs. and SS energy: 2.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -607.996041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.996041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.100558 (E_RNA) where: Base-Base interactions energy: -444.590 where: short stacking energy: -167.319 Base-Backbone interact. energy: -0.000 local terms energy: -163.509919 where: bonds (distance) C4'-P energy: -25.753 bonds (distance) P-C4' energy: -31.939 flat angles C4'-P-C4' energy: -31.413 flat angles P-C4'-P energy: -23.048 tors. eta vs tors. theta energy: -51.356 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -605.434842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.434842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.781727 (E_RNA) where: Base-Base interactions energy: -433.884 where: short stacking energy: -162.564 Base-Backbone interact. energy: -0.281 local terms energy: -171.616809 where: bonds (distance) C4'-P energy: -28.661 bonds (distance) P-C4' energy: -30.776 flat angles C4'-P-C4' energy: -34.603 flat angles P-C4'-P energy: -25.783 tors. eta vs tors. theta energy: -51.794 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: 3 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -589.240366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.240366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.441491 (E_RNA) where: Base-Base interactions energy: -434.012 where: short stacking energy: -163.454 Base-Backbone interact. energy: -0.001 local terms energy: -155.428693 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -27.961 flat angles C4'-P-C4' energy: -33.198 flat angles P-C4'-P energy: -20.584 tors. eta vs tors. theta energy: -49.599 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: 8 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -591.169145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.169145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.342948 (E_RNA) where: Base-Base interactions energy: -435.653 where: short stacking energy: -164.025 Base-Backbone interact. energy: -0.000 local terms energy: -155.689965 where: bonds (distance) C4'-P energy: -30.212 bonds (distance) P-C4' energy: -23.076 flat angles C4'-P-C4' energy: -32.132 flat angles P-C4'-P energy: -21.511 tors. eta vs tors. theta energy: -48.759 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: 156 Temperature: 1.100000 Total energy: -565.713624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.713624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.371443 (E_RNA) where: Base-Base interactions energy: -413.792 where: short stacking energy: -156.449 Base-Backbone interact. energy: -0.003 local terms energy: -152.841679 where: bonds (distance) C4'-P energy: -26.791 bonds (distance) P-C4' energy: -23.444 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -21.396 tors. eta vs tors. theta energy: -49.963 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -509.098766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.098766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.345667 (E_RNA) where: Base-Base interactions energy: -372.898 where: short stacking energy: -134.586 Base-Backbone interact. energy: 0.522 local terms energy: -138.968865 where: bonds (distance) C4'-P energy: -23.583 bonds (distance) P-C4' energy: -25.839 flat angles C4'-P-C4' energy: -31.002 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -36.622 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: 7, replica: 10 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -528.894755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.894755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.770540 (E_RNA) where: Base-Base interactions energy: -389.488 where: short stacking energy: -143.570 Base-Backbone interact. energy: -1.153 local terms energy: -143.129143 where: bonds (distance) C4'-P energy: -24.472 bonds (distance) P-C4' energy: -29.777 flat angles C4'-P-C4' energy: -26.226 flat angles P-C4'-P energy: -20.964 tors. eta vs tors. theta energy: -41.690 Dist. restrs. and SS energy: 4.876 (S_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: 156 Temperature: 1.250000 Total energy: -486.105298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.105298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.937575 (E_RNA) where: Base-Base interactions energy: -366.535 where: short stacking energy: -130.892 Base-Backbone interact. energy: -0.020 local terms energy: -121.383196 where: bonds (distance) C4'-P energy: -18.762 bonds (distance) P-C4' energy: -20.781 flat angles C4'-P-C4' energy: -23.849 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -36.768 Dist. restrs. and SS energy: 1.832 (S_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: 156 Temperature: 1.300000 Total energy: -482.637293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.637293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.736408 (E_RNA) where: Base-Base interactions energy: -362.545 where: short stacking energy: -128.481 Base-Backbone interact. energy: -0.016 local terms energy: -122.175348 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -23.925 flat angles C4'-P-C4' energy: -20.217 flat angles P-C4'-P energy: -17.070 tors. eta vs tors. theta energy: -37.515 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: 10, replica: 9 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -479.463152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.463152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.356567 (E_RNA) where: Base-Base interactions energy: -355.441 where: short stacking energy: -134.140 Base-Backbone interact. energy: 1.581 local terms energy: -127.497214 where: bonds (distance) C4'-P energy: -23.613 bonds (distance) P-C4' energy: -25.851 flat angles C4'-P-C4' energy: -24.422 flat angles P-C4'-P energy: -16.925 tors. eta vs tors. theta energy: -36.687 Dist. restrs. and SS energy: 1.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -603.363080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.363080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.520496 (E_RNA) where: Base-Base interactions energy: -436.381 where: short stacking energy: -160.656 Base-Backbone interact. energy: -0.000 local terms energy: -167.138678 where: bonds (distance) C4'-P energy: -30.842 bonds (distance) P-C4' energy: -25.930 flat angles C4'-P-C4' energy: -34.628 flat angles P-C4'-P energy: -25.359 tors. eta vs tors. theta energy: -50.380 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -608.218183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.218183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.297982 (E_RNA) where: Base-Base interactions energy: -438.661 where: short stacking energy: -174.053 Base-Backbone interact. energy: -0.239 local terms energy: -169.398133 where: bonds (distance) C4'-P energy: -30.169 bonds (distance) P-C4' energy: -26.950 flat angles C4'-P-C4' energy: -35.328 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -52.996 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -584.600457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.600457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.884255 (E_RNA) where: Base-Base interactions energy: -418.848 where: short stacking energy: -159.537 Base-Backbone interact. energy: -0.012 local terms energy: -166.024039 where: bonds (distance) C4'-P energy: -33.905 bonds (distance) P-C4' energy: -27.721 flat angles C4'-P-C4' energy: -31.934 flat angles P-C4'-P energy: -22.994 tors. eta vs tors. theta energy: -49.470 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: 157 Temperature: 1.050000 Total energy: -587.412252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.412252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.906966 (E_RNA) where: Base-Base interactions energy: -421.873 where: short stacking energy: -161.153 Base-Backbone interact. energy: -0.289 local terms energy: -165.745389 where: bonds (distance) C4'-P energy: -25.273 bonds (distance) P-C4' energy: -35.741 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -51.263 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -575.965385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.965385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.460304 (E_RNA) where: Base-Base interactions energy: -422.739 where: short stacking energy: -158.295 Base-Backbone interact. energy: -0.002 local terms energy: -153.718643 where: bonds (distance) C4'-P energy: -27.269 bonds (distance) P-C4' energy: -25.010 flat angles C4'-P-C4' energy: -30.958 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: -48.534 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: 6 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -511.063367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.063367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.084060 (E_RNA) where: Base-Base interactions energy: -380.541 where: short stacking energy: -146.728 Base-Backbone interact. energy: -0.136 local terms energy: -131.407461 where: bonds (distance) C4'-P energy: -18.165 bonds (distance) P-C4' energy: -25.791 flat angles C4'-P-C4' energy: -30.007 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -35.884 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -521.673570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.673570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.153225 (E_RNA) where: Base-Base interactions energy: -389.509 where: short stacking energy: -140.650 Base-Backbone interact. energy: 1.541 local terms energy: -135.184783 where: bonds (distance) C4'-P energy: -23.368 bonds (distance) P-C4' energy: -28.147 flat angles C4'-P-C4' energy: -27.285 flat angles P-C4'-P energy: -19.540 tors. eta vs tors. theta energy: -36.844 Dist. restrs. and SS energy: 1.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -483.019476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.019476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.467317 (E_RNA) where: Base-Base interactions energy: -367.881 where: short stacking energy: -138.747 Base-Backbone interact. energy: -0.071 local terms energy: -119.514994 where: bonds (distance) C4'-P energy: -20.430 bonds (distance) P-C4' energy: -21.128 flat angles C4'-P-C4' energy: -25.974 flat angles P-C4'-P energy: -18.819 tors. eta vs tors. theta energy: -33.164 Dist. restrs. and SS energy: 4.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -483.022657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.022657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.619638 (E_RNA) where: Base-Base interactions energy: -358.293 where: short stacking energy: -131.605 Base-Backbone interact. energy: 1.358 local terms energy: -127.684575 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -27.334 flat angles C4'-P-C4' energy: -28.236 flat angles P-C4'-P energy: -9.985 tors. eta vs tors. theta energy: -38.852 Dist. restrs. and SS energy: 1.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -506.644806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.644806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.148774 (E_RNA) where: Base-Base interactions energy: -384.632 where: short stacking energy: -142.851 Base-Backbone interact. energy: -0.042 local terms energy: -122.610328 where: bonds (distance) C4'-P energy: -18.597 bonds (distance) P-C4' energy: -15.432 flat angles C4'-P-C4' energy: -31.413 flat angles P-C4'-P energy: -16.210 tors. eta vs tors. theta energy: -40.958 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -604.256480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.256480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.423978 (E_RNA) where: Base-Base interactions energy: -440.769 where: short stacking energy: -166.885 Base-Backbone interact. energy: -0.002 local terms energy: -163.652821 where: bonds (distance) C4'-P energy: -23.098 bonds (distance) P-C4' energy: -28.857 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -28.788 tors. eta vs tors. theta energy: -51.513 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: 5 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -592.411596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.411596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.511764 (E_RNA) where: Base-Base interactions energy: -434.941 where: short stacking energy: -165.762 Base-Backbone interact. energy: -0.001 local terms energy: -157.569470 where: bonds (distance) C4'-P energy: -25.948 bonds (distance) P-C4' energy: -30.370 flat angles C4'-P-C4' energy: -30.161 flat angles P-C4'-P energy: -23.208 tors. eta vs tors. theta energy: -47.882 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -601.762385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.762385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.055578 (E_RNA) where: Base-Base interactions energy: -429.471 where: short stacking energy: -164.493 Base-Backbone interact. energy: -0.001 local terms energy: -172.583829 where: bonds (distance) C4'-P energy: -29.132 bonds (distance) P-C4' energy: -32.033 flat angles C4'-P-C4' energy: -33.332 flat angles P-C4'-P energy: -27.521 tors. eta vs tors. theta energy: -50.566 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -580.752144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.752144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.956576 (E_RNA) where: Base-Base interactions energy: -423.241 where: short stacking energy: -161.457 Base-Backbone interact. energy: -0.001 local terms energy: -157.714391 where: bonds (distance) C4'-P energy: -27.456 bonds (distance) P-C4' energy: -29.225 flat angles C4'-P-C4' energy: -30.032 flat angles P-C4'-P energy: -24.560 tors. eta vs tors. theta energy: -46.442 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -579.139728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.139728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.578839 (E_RNA) where: Base-Base interactions energy: -426.021 where: short stacking energy: -158.325 Base-Backbone interact. energy: -0.042 local terms energy: -154.070262 where: bonds (distance) C4'-P energy: -21.548 bonds (distance) P-C4' energy: -26.184 flat angles C4'-P-C4' energy: -29.540 flat angles P-C4'-P energy: -26.302 tors. eta vs tors. theta energy: -50.496 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.555 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -515.950495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.950495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.281172 (E_RNA) where: Base-Base interactions energy: -377.801 where: short stacking energy: -138.389 Base-Backbone interact. energy: -0.034 local terms energy: -141.446231 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -26.187 flat angles C4'-P-C4' energy: -27.770 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -38.324 Dist. restrs. and SS energy: 3.331 (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: 10 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -531.432884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.432884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.489133 (E_RNA) where: Base-Base interactions energy: -388.033 where: short stacking energy: -143.035 Base-Backbone interact. energy: 2.750 local terms energy: -147.205669 where: bonds (distance) C4'-P energy: -22.002 bonds (distance) P-C4' energy: -29.692 flat angles C4'-P-C4' energy: -33.331 flat angles P-C4'-P energy: -22.035 tors. eta vs tors. theta energy: -40.145 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -494.865932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.865932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.917089 (E_RNA) where: Base-Base interactions energy: -370.268 where: short stacking energy: -139.446 Base-Backbone interact. energy: -0.928 local terms energy: -124.720528 where: bonds (distance) C4'-P energy: -19.809 bonds (distance) P-C4' energy: -18.348 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -16.417 tors. eta vs tors. theta energy: -37.106 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -492.195337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.195337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.256452 (E_RNA) where: Base-Base interactions energy: -358.469 where: short stacking energy: -135.257 Base-Backbone interact. energy: -0.274 local terms energy: -135.513487 where: bonds (distance) C4'-P energy: -22.531 bonds (distance) P-C4' energy: -22.848 flat angles C4'-P-C4' energy: -32.411 flat angles P-C4'-P energy: -18.679 tors. eta vs tors. theta energy: -39.044 Dist. restrs. and SS energy: 2.061 (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: 1 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -488.617536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.617536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.502656 (E_RNA) where: Base-Base interactions energy: -355.998 where: short stacking energy: -125.494 Base-Backbone interact. energy: -0.073 local terms energy: -135.432278 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -22.871 flat angles C4'-P-C4' energy: -27.950 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: -39.175 Dist. restrs. and SS energy: 2.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -609.860207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.860207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.178104 (E_RNA) where: Base-Base interactions energy: -444.510 where: short stacking energy: -171.435 Base-Backbone interact. energy: -0.001 local terms energy: -165.667402 where: bonds (distance) C4'-P energy: -29.162 bonds (distance) P-C4' energy: -31.077 flat angles C4'-P-C4' energy: -29.574 flat angles P-C4'-P energy: -26.320 tors. eta vs tors. theta energy: -49.535 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: 3 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -602.053021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.053021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.274403 (E_RNA) where: Base-Base interactions energy: -443.038 where: short stacking energy: -170.286 Base-Backbone interact. energy: -0.575 local terms energy: -158.661253 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -28.015 flat angles C4'-P-C4' energy: -32.758 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -48.385 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: 5 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -593.177311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.177311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.290029 (E_RNA) where: Base-Base interactions energy: -435.214 where: short stacking energy: -169.068 Base-Backbone interact. energy: -0.004 local terms energy: -158.306252 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -27.616 flat angles C4'-P-C4' energy: -35.452 flat angles P-C4'-P energy: -23.823 tors. eta vs tors. theta energy: -48.153 Dist. restrs. and SS energy: 0.113 (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: 4 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -589.549121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.549121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.719398 (E_RNA) where: Base-Base interactions energy: -429.665 where: short stacking energy: -162.801 Base-Backbone interact. energy: -0.001 local terms energy: -160.535685 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -25.997 flat angles C4'-P-C4' energy: -35.757 flat angles P-C4'-P energy: -24.914 tors. eta vs tors. theta energy: -48.560 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.482 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -578.836355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.836355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.113958 (E_RNA) where: Base-Base interactions energy: -427.330 where: short stacking energy: -162.199 Base-Backbone interact. energy: -0.070 local terms energy: -151.713887 where: bonds (distance) C4'-P energy: -26.194 bonds (distance) P-C4' energy: -20.064 flat angles C4'-P-C4' energy: -34.389 flat angles P-C4'-P energy: -21.133 tors. eta vs tors. theta energy: -49.933 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: 10 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -544.027493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.027493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.375127 (E_RNA) where: Base-Base interactions energy: -400.028 where: short stacking energy: -145.203 Base-Backbone interact. energy: -0.163 local terms energy: -144.194691 where: bonds (distance) C4'-P energy: -29.728 bonds (distance) P-C4' energy: -22.566 flat angles C4'-P-C4' energy: -27.758 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -42.354 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -502.189475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.189475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.399720 (E_RNA) where: Base-Base interactions energy: -367.827 where: short stacking energy: -133.956 Base-Backbone interact. energy: 2.708 local terms energy: -140.280786 where: bonds (distance) C4'-P energy: -26.322 bonds (distance) P-C4' energy: -25.894 flat angles C4'-P-C4' energy: -27.180 flat angles P-C4'-P energy: -21.302 tors. eta vs tors. theta energy: -39.582 Dist. restrs. and SS energy: 3.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -498.217513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.217513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.526317 (E_RNA) where: Base-Base interactions energy: -369.839 where: short stacking energy: -136.740 Base-Backbone interact. energy: -0.094 local terms energy: -129.592982 where: bonds (distance) C4'-P energy: -21.820 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -25.393 flat angles P-C4'-P energy: -24.439 tors. eta vs tors. theta energy: -35.471 Dist. restrs. and SS energy: 1.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -479.249691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.249691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.462833 (E_RNA) where: Base-Base interactions energy: -363.751 where: short stacking energy: -126.836 Base-Backbone interact. energy: 0.521 local terms energy: -119.515971 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -16.059 flat angles C4'-P-C4' energy: -27.351 flat angles P-C4'-P energy: -15.319 tors. eta vs tors. theta energy: -34.891 Dist. restrs. and SS energy: 2.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.284 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -486.057714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.057714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.268112 (E_RNA) where: Base-Base interactions energy: -368.215 where: short stacking energy: -138.850 Base-Backbone interact. energy: -0.691 local terms energy: -121.362084 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -18.236 flat angles C4'-P-C4' energy: -29.431 flat angles P-C4'-P energy: -17.568 tors. eta vs tors. theta energy: -33.706 Dist. restrs. and SS energy: 4.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -607.335855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.335855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.417578 (E_RNA) where: Base-Base interactions energy: -448.930 where: short stacking energy: -172.629 Base-Backbone interact. energy: -0.280 local terms energy: -158.207662 where: bonds (distance) C4'-P energy: -22.891 bonds (distance) P-C4' energy: -27.530 flat angles C4'-P-C4' energy: -29.405 flat angles P-C4'-P energy: -27.842 tors. eta vs tors. theta energy: -50.540 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: 3 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -599.937160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.937160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.016749 (E_RNA) where: Base-Base interactions energy: -436.942 where: short stacking energy: -167.444 Base-Backbone interact. energy: -0.002 local terms energy: -163.072599 where: bonds (distance) C4'-P energy: -26.956 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -33.186 flat angles P-C4'-P energy: -24.614 tors. eta vs tors. theta energy: -49.737 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -592.382787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.382787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.877577 (E_RNA) where: Base-Base interactions energy: -428.464 where: short stacking energy: -159.411 Base-Backbone interact. energy: -0.001 local terms energy: -164.412719 where: bonds (distance) C4'-P energy: -25.008 bonds (distance) P-C4' energy: -31.680 flat angles C4'-P-C4' energy: -29.502 flat angles P-C4'-P energy: -27.335 tors. eta vs tors. theta energy: -50.887 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: 5 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -586.256496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.256496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.376308 (E_RNA) where: Base-Base interactions energy: -424.378 where: short stacking energy: -153.873 Base-Backbone interact. energy: -0.000 local terms energy: -162.958606 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -30.820 flat angles C4'-P-C4' energy: -32.447 flat angles P-C4'-P energy: -24.008 tors. eta vs tors. theta energy: -52.228 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.961 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -572.265983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.265983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.538153 (E_RNA) where: Base-Base interactions energy: -418.008 where: short stacking energy: -160.820 Base-Backbone interact. energy: -0.590 local terms energy: -153.940600 where: bonds (distance) C4'-P energy: -23.846 bonds (distance) P-C4' energy: -34.399 flat angles C4'-P-C4' energy: -25.594 flat angles P-C4'-P energy: -20.877 tors. eta vs tors. theta energy: -49.224 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: 10 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -540.968384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.968384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.065615 (E_RNA) where: Base-Base interactions energy: -405.348 where: short stacking energy: -157.548 Base-Backbone interact. energy: -0.085 local terms energy: -137.889378 where: bonds (distance) C4'-P energy: -20.982 bonds (distance) P-C4' energy: -28.590 flat angles C4'-P-C4' energy: -26.000 flat angles P-C4'-P energy: -19.708 tors. eta vs tors. theta energy: -42.610 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.257 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -517.387665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.387665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.031135 (E_RNA) where: Base-Base interactions energy: -402.723 where: short stacking energy: -149.535 Base-Backbone interact. energy: -0.418 local terms energy: -115.890217 where: bonds (distance) C4'-P energy: -10.437 bonds (distance) P-C4' energy: -16.059 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -20.292 tors. eta vs tors. theta energy: -38.341 Dist. restrs. and SS energy: 1.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -512.113164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.113164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.777734 (E_RNA) where: Base-Base interactions energy: -381.763 where: short stacking energy: -142.412 Base-Backbone interact. energy: 0.370 local terms energy: -131.385216 where: bonds (distance) C4'-P energy: -23.257 bonds (distance) P-C4' energy: -27.127 flat angles C4'-P-C4' energy: -21.978 flat angles P-C4'-P energy: -22.572 tors. eta vs tors. theta energy: -36.451 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -478.707350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.707350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.366110 (E_RNA) where: Base-Base interactions energy: -347.588 where: short stacking energy: -125.879 Base-Backbone interact. energy: 1.395 local terms energy: -137.173537 where: bonds (distance) C4'-P energy: -32.175 bonds (distance) P-C4' energy: -23.225 flat angles C4'-P-C4' energy: -29.589 flat angles P-C4'-P energy: -21.663 tors. eta vs tors. theta energy: -30.521 Dist. restrs. and SS energy: 4.659 (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: 7 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -477.834408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.834408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.291994 (E_RNA) where: Base-Base interactions energy: -362.718 where: short stacking energy: -128.577 Base-Backbone interact. energy: 0.335 local terms energy: -119.078727 where: bonds (distance) C4'-P energy: -15.114 bonds (distance) P-C4' energy: -25.352 flat angles C4'-P-C4' energy: -25.427 flat angles P-C4'-P energy: -19.045 tors. eta vs tors. theta energy: -34.141 Dist. restrs. and SS energy: 3.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -605.932783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.932783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.035136 (E_RNA) where: Base-Base interactions energy: -437.920 where: short stacking energy: -163.985 Base-Backbone interact. energy: -0.123 local terms energy: -167.992420 where: bonds (distance) C4'-P energy: -28.459 bonds (distance) P-C4' energy: -30.465 flat angles C4'-P-C4' energy: -33.980 flat angles P-C4'-P energy: -26.337 tors. eta vs tors. theta energy: -48.752 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -597.887614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.887614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.101722 (E_RNA) where: Base-Base interactions energy: -436.204 where: short stacking energy: -165.906 Base-Backbone interact. energy: -0.001 local terms energy: -161.896343 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -30.715 flat angles C4'-P-C4' energy: -33.807 flat angles P-C4'-P energy: -22.348 tors. eta vs tors. theta energy: -49.867 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -594.843480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.843480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.057489 (E_RNA) where: Base-Base interactions energy: -432.442 where: short stacking energy: -165.741 Base-Backbone interact. energy: -0.008 local terms energy: -162.608133 where: bonds (distance) C4'-P energy: -27.630 bonds (distance) P-C4' energy: -27.994 flat angles C4'-P-C4' energy: -32.082 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -50.252 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -576.172397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.172397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.558732 (E_RNA) where: Base-Base interactions energy: -428.116 where: short stacking energy: -166.030 Base-Backbone interact. energy: -0.127 local terms energy: -149.223649 where: bonds (distance) C4'-P energy: -23.508 bonds (distance) P-C4' energy: -19.196 flat angles C4'-P-C4' energy: -30.527 flat angles P-C4'-P energy: -26.293 tors. eta vs tors. theta energy: -49.700 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.908 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -576.830056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.830056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.267913 (E_RNA) where: Base-Base interactions energy: -424.850 where: short stacking energy: -165.546 Base-Backbone interact. energy: -0.156 local terms energy: -152.261527 where: bonds (distance) C4'-P energy: -23.658 bonds (distance) P-C4' energy: -22.926 flat angles C4'-P-C4' energy: -32.771 flat angles P-C4'-P energy: -23.089 tors. eta vs tors. theta energy: -49.817 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -515.227638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.227638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.938746 (E_RNA) where: Base-Base interactions energy: -379.013 where: short stacking energy: -139.896 Base-Backbone interact. energy: 1.345 local terms energy: -143.270495 where: bonds (distance) C4'-P energy: -27.323 bonds (distance) P-C4' energy: -22.329 flat angles C4'-P-C4' energy: -33.153 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -36.661 Dist. restrs. and SS energy: 5.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -518.090629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.090629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.415739 (E_RNA) where: Base-Base interactions energy: -388.879 where: short stacking energy: -140.162 Base-Backbone interact. energy: -0.074 local terms energy: -130.027161 where: bonds (distance) C4'-P energy: -23.060 bonds (distance) P-C4' energy: -21.778 flat angles C4'-P-C4' energy: -31.463 flat angles P-C4'-P energy: -15.216 tors. eta vs tors. theta energy: -38.511 Dist. restrs. and SS energy: 0.325 (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: 1 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -490.363870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.363870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.682475 (E_RNA) where: Base-Base interactions energy: -370.725 where: short stacking energy: -133.213 Base-Backbone interact. energy: -0.264 local terms energy: -120.693484 where: bonds (distance) C4'-P energy: -19.350 bonds (distance) P-C4' energy: -24.288 flat angles C4'-P-C4' energy: -28.518 flat angles P-C4'-P energy: -14.870 tors. eta vs tors. theta energy: -33.667 Dist. restrs. and SS energy: 1.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -511.233610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.233610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.721600 (E_RNA) where: Base-Base interactions energy: -378.454 where: short stacking energy: -148.230 Base-Backbone interact. energy: 0.047 local terms energy: -134.314416 where: bonds (distance) C4'-P energy: -20.546 bonds (distance) P-C4' energy: -28.191 flat angles C4'-P-C4' energy: -29.089 flat angles P-C4'-P energy: -16.771 tors. eta vs tors. theta energy: -39.717 Dist. restrs. and SS energy: 1.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -486.984263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.984263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.359165 (E_RNA) where: Base-Base interactions energy: -362.055 where: short stacking energy: -139.934 Base-Backbone interact. energy: -0.610 local terms energy: -126.694707 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -23.268 flat angles C4'-P-C4' energy: -24.828 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -35.433 Dist. restrs. and SS energy: 2.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -605.464668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.464668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.814366 (E_RNA) where: Base-Base interactions energy: -439.954 where: short stacking energy: -166.319 Base-Backbone interact. energy: -0.000 local terms energy: -165.983456 where: bonds (distance) C4'-P energy: -28.105 bonds (distance) P-C4' energy: -24.913 flat angles C4'-P-C4' energy: -31.992 flat angles P-C4'-P energy: -29.671 tors. eta vs tors. theta energy: -51.303 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -596.953941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.953941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.979773 (E_RNA) where: Base-Base interactions energy: -426.831 where: short stacking energy: -163.336 Base-Backbone interact. energy: -0.011 local terms energy: -170.137595 where: bonds (distance) C4'-P energy: -27.490 bonds (distance) P-C4' energy: -32.287 flat angles C4'-P-C4' energy: -34.199 flat angles P-C4'-P energy: -24.734 tors. eta vs tors. theta energy: -51.428 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -578.446982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.446982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.954092 (E_RNA) where: Base-Base interactions energy: -422.300 where: short stacking energy: -165.505 Base-Backbone interact. energy: -0.027 local terms energy: -156.627560 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -29.138 flat angles C4'-P-C4' energy: -31.121 flat angles P-C4'-P energy: -20.752 tors. eta vs tors. theta energy: -48.269 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: 3 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -586.968475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.968475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.304643 (E_RNA) where: Base-Base interactions energy: -425.343 where: short stacking energy: -158.163 Base-Backbone interact. energy: -0.001 local terms energy: -161.961274 where: bonds (distance) C4'-P energy: -27.621 bonds (distance) P-C4' energy: -25.071 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -26.117 tors. eta vs tors. theta energy: -51.148 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: 162 Temperature: 1.100000 Total energy: -575.335784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.335784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.834365 (E_RNA) where: Base-Base interactions energy: -424.886 where: short stacking energy: -162.852 Base-Backbone interact. energy: -0.046 local terms energy: -150.902105 where: bonds (distance) C4'-P energy: -18.000 bonds (distance) P-C4' energy: -33.247 flat angles C4'-P-C4' energy: -26.988 flat angles P-C4'-P energy: -21.380 tors. eta vs tors. theta energy: -51.287 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -515.983044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.983044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.470412 (E_RNA) where: Base-Base interactions energy: -382.573 where: short stacking energy: -143.592 Base-Backbone interact. energy: -0.992 local terms energy: -133.904523 where: bonds (distance) C4'-P energy: -22.426 bonds (distance) P-C4' energy: -26.634 flat angles C4'-P-C4' energy: -26.931 flat angles P-C4'-P energy: -20.414 tors. eta vs tors. theta energy: -37.500 Dist. restrs. and SS energy: 1.487 (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: 162 Temperature: 1.200000 Total energy: -535.743186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.743186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.471477 (E_RNA) where: Base-Base interactions energy: -401.466 where: short stacking energy: -140.705 Base-Backbone interact. energy: -0.057 local terms energy: -136.372423 where: bonds (distance) C4'-P energy: -25.120 bonds (distance) P-C4' energy: -25.130 flat angles C4'-P-C4' energy: -26.962 flat angles P-C4'-P energy: -18.721 tors. eta vs tors. theta energy: -40.440 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.423 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -493.765683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.765683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.642580 (E_RNA) where: Base-Base interactions energy: -368.012 where: short stacking energy: -143.905 Base-Backbone interact. energy: -0.060 local terms energy: -128.570479 where: bonds (distance) C4'-P energy: -14.557 bonds (distance) P-C4' energy: -32.778 flat angles C4'-P-C4' energy: -27.921 flat angles P-C4'-P energy: -16.564 tors. eta vs tors. theta energy: -36.752 Dist. restrs. and SS energy: 2.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -508.169405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.169405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.371286 (E_RNA) where: Base-Base interactions energy: -374.122 where: short stacking energy: -142.867 Base-Backbone interact. energy: 2.650 local terms energy: -139.898645 where: bonds (distance) C4'-P energy: -21.445 bonds (distance) P-C4' energy: -28.477 flat angles C4'-P-C4' energy: -27.826 flat angles P-C4'-P energy: -22.012 tors. eta vs tors. theta energy: -40.139 Dist. restrs. and SS energy: 3.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -478.471867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.471867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.727409 (E_RNA) where: Base-Base interactions energy: -365.763 where: short stacking energy: -136.553 Base-Backbone interact. energy: 0.889 local terms energy: -115.853446 where: bonds (distance) C4'-P energy: -16.755 bonds (distance) P-C4' energy: -16.768 flat angles C4'-P-C4' energy: -26.708 flat angles P-C4'-P energy: -18.744 tors. eta vs tors. theta energy: -36.878 Dist. restrs. and SS energy: 2.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -599.855060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.855060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.293936 (E_RNA) where: Base-Base interactions energy: -435.513 where: short stacking energy: -165.316 Base-Backbone interact. energy: -0.000 local terms energy: -164.904425 where: bonds (distance) C4'-P energy: -26.669 bonds (distance) P-C4' energy: -30.145 flat angles C4'-P-C4' energy: -28.918 flat angles P-C4'-P energy: -28.390 tors. eta vs tors. theta energy: -50.782 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -593.831573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.831573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.230265 (E_RNA) where: Base-Base interactions energy: -429.608 where: short stacking energy: -158.156 Base-Backbone interact. energy: -0.124 local terms energy: -164.498534 where: bonds (distance) C4'-P energy: -31.091 bonds (distance) P-C4' energy: -25.727 flat angles C4'-P-C4' energy: -32.827 flat angles P-C4'-P energy: -25.335 tors. eta vs tors. theta energy: -49.519 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: 5 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -580.977514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.977514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.433140 (E_RNA) where: Base-Base interactions energy: -422.975 where: short stacking energy: -162.060 Base-Backbone interact. energy: -0.594 local terms energy: -157.894981 where: bonds (distance) C4'-P energy: -23.864 bonds (distance) P-C4' energy: -33.628 flat angles C4'-P-C4' energy: -31.435 flat angles P-C4'-P energy: -20.277 tors. eta vs tors. theta energy: -48.692 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -581.551558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.551558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.837741 (E_RNA) where: Base-Base interactions energy: -418.339 where: short stacking energy: -158.554 Base-Backbone interact. energy: -0.294 local terms energy: -163.205292 where: bonds (distance) C4'-P energy: -27.176 bonds (distance) P-C4' energy: -28.423 flat angles C4'-P-C4' energy: -35.087 flat angles P-C4'-P energy: -23.384 tors. eta vs tors. theta energy: -49.137 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: 3 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -571.152672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.152672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.290697 (E_RNA) where: Base-Base interactions energy: -419.732 where: short stacking energy: -155.593 Base-Backbone interact. energy: -0.004 local terms energy: -151.554812 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -30.172 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -15.576 tors. eta vs tors. theta energy: -49.503 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: 10 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -543.708610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.708610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.074185 (E_RNA) where: Base-Base interactions energy: -398.790 where: short stacking energy: -145.781 Base-Backbone interact. energy: -0.354 local terms energy: -144.930794 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -29.282 flat angles C4'-P-C4' energy: -27.072 flat angles P-C4'-P energy: -25.867 tors. eta vs tors. theta energy: -37.771 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: 6 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -514.500100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.500100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.020645 (E_RNA) where: Base-Base interactions energy: -380.490 where: short stacking energy: -136.280 Base-Backbone interact. energy: 0.205 local terms energy: -134.735111 where: bonds (distance) C4'-P energy: -20.240 bonds (distance) P-C4' energy: -26.790 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -35.377 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -517.140782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.140782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.945186 (E_RNA) where: Base-Base interactions energy: -378.864 where: short stacking energy: -133.386 Base-Backbone interact. energy: 1.559 local terms energy: -140.640288 where: bonds (distance) C4'-P energy: -26.869 bonds (distance) P-C4' energy: -23.833 flat angles C4'-P-C4' energy: -28.993 flat angles P-C4'-P energy: -21.584 tors. eta vs tors. theta energy: -39.361 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: 9, replica: 1 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -486.395923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.395923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.323636 (E_RNA) where: Base-Base interactions energy: -369.327 where: short stacking energy: -141.853 Base-Backbone interact. energy: 0.207 local terms energy: -120.202865 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -24.524 flat angles C4'-P-C4' energy: -23.660 flat angles P-C4'-P energy: -14.110 tors. eta vs tors. theta energy: -32.200 Dist. restrs. and SS energy: 2.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -471.516560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.516560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.912197 (E_RNA) where: Base-Base interactions energy: -348.563 where: short stacking energy: -134.197 Base-Backbone interact. energy: -0.331 local terms energy: -126.018253 where: bonds (distance) C4'-P energy: -15.052 bonds (distance) P-C4' energy: -28.007 flat angles C4'-P-C4' energy: -26.198 flat angles P-C4'-P energy: -20.348 tors. eta vs tors. theta energy: -36.414 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: 1, replica: 2 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -604.083539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.083539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.524567 (E_RNA) where: Base-Base interactions energy: -438.223 where: short stacking energy: -164.903 Base-Backbone interact. energy: -0.000 local terms energy: -166.301246 where: bonds (distance) C4'-P energy: -30.955 bonds (distance) P-C4' energy: -26.110 flat angles C4'-P-C4' energy: -32.105 flat angles P-C4'-P energy: -26.449 tors. eta vs tors. theta energy: -50.682 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: 164 Temperature: 0.950000 Total energy: -589.333270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.333270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.509930 (E_RNA) where: Base-Base interactions energy: -429.632 where: short stacking energy: -157.274 Base-Backbone interact. energy: -0.001 local terms energy: -159.877132 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -32.916 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -26.701 tors. eta vs tors. theta energy: -45.456 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: 164 Temperature: 1.000000 Total energy: -592.025466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.025466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.130711 (E_RNA) where: Base-Base interactions energy: -429.628 where: short stacking energy: -159.779 Base-Backbone interact. energy: -0.124 local terms energy: -162.379059 where: bonds (distance) C4'-P energy: -28.737 bonds (distance) P-C4' energy: -29.250 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -23.625 tors. eta vs tors. theta energy: -49.118 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: 5 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -574.007181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.007181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.091076 (E_RNA) where: Base-Base interactions energy: -418.099 where: short stacking energy: -156.767 Base-Backbone interact. energy: -0.025 local terms energy: -155.967213 where: bonds (distance) C4'-P energy: -27.745 bonds (distance) P-C4' energy: -27.867 flat angles C4'-P-C4' energy: -31.686 flat angles P-C4'-P energy: -19.864 tors. eta vs tors. theta energy: -48.806 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -575.038417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.038417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.362237 (E_RNA) where: Base-Base interactions energy: -423.115 where: short stacking energy: -162.111 Base-Backbone interact. energy: -0.437 local terms energy: -151.810933 where: bonds (distance) C4'-P energy: -27.646 bonds (distance) P-C4' energy: -20.634 flat angles C4'-P-C4' energy: -31.510 flat angles P-C4'-P energy: -24.818 tors. eta vs tors. theta energy: -47.202 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -537.645371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.645371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.990794 (E_RNA) where: Base-Base interactions energy: -390.762 where: short stacking energy: -134.952 Base-Backbone interact. energy: -0.365 local terms energy: -148.960681 where: bonds (distance) C4'-P energy: -30.105 bonds (distance) P-C4' energy: -25.041 flat angles C4'-P-C4' energy: -31.675 flat angles P-C4'-P energy: -24.342 tors. eta vs tors. theta energy: -37.798 Dist. restrs. and SS energy: 2.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -513.658474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.658474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.808377 (E_RNA) where: Base-Base interactions energy: -381.826 where: short stacking energy: -140.429 Base-Backbone interact. energy: 1.646 local terms energy: -135.249154 where: bonds (distance) C4'-P energy: -24.463 bonds (distance) P-C4' energy: -28.134 flat angles C4'-P-C4' energy: -30.210 flat angles P-C4'-P energy: -14.796 tors. eta vs tors. theta energy: -37.647 Dist. restrs. and SS energy: 1.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.621 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -496.884957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.884957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.132159 (E_RNA) where: Base-Base interactions energy: -367.746 where: short stacking energy: -136.115 Base-Backbone interact. energy: 0.453 local terms energy: -130.838870 where: bonds (distance) C4'-P energy: -22.998 bonds (distance) P-C4' energy: -23.385 flat angles C4'-P-C4' energy: -28.616 flat angles P-C4'-P energy: -21.755 tors. eta vs tors. theta energy: -34.084 Dist. restrs. and SS energy: 1.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -482.269856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.269856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.312366 (E_RNA) where: Base-Base interactions energy: -368.599 where: short stacking energy: -139.224 Base-Backbone interact. energy: 0.546 local terms energy: -118.259925 where: bonds (distance) C4'-P energy: -22.234 bonds (distance) P-C4' energy: -23.925 flat angles C4'-P-C4' energy: -25.322 flat angles P-C4'-P energy: -13.191 tors. eta vs tors. theta energy: -33.588 Dist. restrs. and SS energy: 4.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -497.585968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.585968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.012541 (E_RNA) where: Base-Base interactions energy: -381.550 where: short stacking energy: -143.738 Base-Backbone interact. energy: 2.367 local terms energy: -121.829574 where: bonds (distance) C4'-P energy: -19.017 bonds (distance) P-C4' energy: -18.548 flat angles C4'-P-C4' energy: -32.670 flat angles P-C4'-P energy: -16.318 tors. eta vs tors. theta energy: -35.276 Dist. restrs. and SS energy: 3.427 (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: 2 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -609.145595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.145595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.432093 (E_RNA) where: Base-Base interactions energy: -439.872 where: short stacking energy: -170.776 Base-Backbone interact. energy: -0.001 local terms energy: -169.558645 where: bonds (distance) C4'-P energy: -30.099 bonds (distance) P-C4' energy: -33.380 flat angles C4'-P-C4' energy: -34.948 flat angles P-C4'-P energy: -22.460 tors. eta vs tors. theta energy: -48.671 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -594.023066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.023066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.184414 (E_RNA) where: Base-Base interactions energy: -435.109 where: short stacking energy: -165.760 Base-Backbone interact. energy: -0.006 local terms energy: -159.068968 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -30.009 flat angles C4'-P-C4' energy: -32.596 flat angles P-C4'-P energy: -24.415 tors. eta vs tors. theta energy: -48.886 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: 165 Temperature: 1.000000 Total energy: -594.474523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.474523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.551436 (E_RNA) where: Base-Base interactions energy: -438.278 where: short stacking energy: -166.713 Base-Backbone interact. energy: -0.001 local terms energy: -156.273126 where: bonds (distance) C4'-P energy: -19.824 bonds (distance) P-C4' energy: -31.975 flat angles C4'-P-C4' energy: -32.132 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -49.021 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: 3 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -603.856544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.856544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.052545 (E_RNA) where: Base-Base interactions energy: -435.909 where: short stacking energy: -166.678 Base-Backbone interact. energy: -0.000 local terms energy: -168.143713 where: bonds (distance) C4'-P energy: -30.754 bonds (distance) P-C4' energy: -26.173 flat angles C4'-P-C4' energy: -33.687 flat angles P-C4'-P energy: -26.788 tors. eta vs tors. theta energy: -50.742 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: 5 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -565.982926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.982926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.118939 (E_RNA) where: Base-Base interactions energy: -415.937 where: short stacking energy: -155.204 Base-Backbone interact. energy: -0.012 local terms energy: -150.169777 where: bonds (distance) C4'-P energy: -24.274 bonds (distance) P-C4' energy: -29.738 flat angles C4'-P-C4' energy: -29.341 flat angles P-C4'-P energy: -20.101 tors. eta vs tors. theta energy: -46.716 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: 10 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -530.320340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.320340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.216548 (E_RNA) where: Base-Base interactions energy: -392.450 where: short stacking energy: -140.475 Base-Backbone interact. energy: -0.279 local terms energy: -138.486952 where: bonds (distance) C4'-P energy: -22.201 bonds (distance) P-C4' energy: -26.142 flat angles C4'-P-C4' energy: -29.022 flat angles P-C4'-P energy: -21.688 tors. eta vs tors. theta energy: -39.434 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: 7, replica: 9 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -508.916014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.916014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.980295 (E_RNA) where: Base-Base interactions energy: -387.287 where: short stacking energy: -138.649 Base-Backbone interact. energy: -0.171 local terms energy: -125.522062 where: bonds (distance) C4'-P energy: -18.079 bonds (distance) P-C4' energy: -26.753 flat angles C4'-P-C4' energy: -22.327 flat angles P-C4'-P energy: -18.767 tors. eta vs tors. theta energy: -39.596 Dist. restrs. and SS energy: 4.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -493.623149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.623149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.980084 (E_RNA) where: Base-Base interactions energy: -376.251 where: short stacking energy: -133.584 Base-Backbone interact. energy: -0.067 local terms energy: -119.661518 where: bonds (distance) C4'-P energy: -19.581 bonds (distance) P-C4' energy: -22.469 flat angles C4'-P-C4' energy: -24.351 flat angles P-C4'-P energy: -15.855 tors. eta vs tors. theta energy: -37.406 Dist. restrs. and SS energy: 2.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -499.152342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.152342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.941766 (E_RNA) where: Base-Base interactions energy: -372.532 where: short stacking energy: -133.200 Base-Backbone interact. energy: -0.044 local terms energy: -128.366475 where: bonds (distance) C4'-P energy: -30.492 bonds (distance) P-C4' energy: -18.215 flat angles C4'-P-C4' energy: -25.822 flat angles P-C4'-P energy: -19.097 tors. eta vs tors. theta energy: -34.741 Dist. restrs. and SS energy: 1.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -474.092874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.092874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.275396 (E_RNA) where: Base-Base interactions energy: -354.607 where: short stacking energy: -126.546 Base-Backbone interact. energy: -0.105 local terms energy: -123.305565 where: bonds (distance) C4'-P energy: -29.770 bonds (distance) P-C4' energy: -21.402 flat angles C4'-P-C4' energy: -30.987 flat angles P-C4'-P energy: -6.147 tors. eta vs tors. theta energy: -34.999 Dist. restrs. and SS energy: 3.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.742 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -606.165783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.165783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.449706 (E_RNA) where: Base-Base interactions energy: -438.563 where: short stacking energy: -170.310 Base-Backbone interact. energy: -0.001 local terms energy: -167.885755 where: bonds (distance) C4'-P energy: -27.538 bonds (distance) P-C4' energy: -32.183 flat angles C4'-P-C4' energy: -31.741 flat angles P-C4'-P energy: -26.102 tors. eta vs tors. theta energy: -50.321 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -587.059276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.059276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.505871 (E_RNA) where: Base-Base interactions energy: -433.987 where: short stacking energy: -165.161 Base-Backbone interact. energy: -0.002 local terms energy: -153.517475 where: bonds (distance) C4'-P energy: -24.890 bonds (distance) P-C4' energy: -25.608 flat angles C4'-P-C4' energy: -33.048 flat angles P-C4'-P energy: -20.792 tors. eta vs tors. theta energy: -49.180 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -593.548223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.548223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.872653 (E_RNA) where: Base-Base interactions energy: -432.349 where: short stacking energy: -168.527 Base-Backbone interact. energy: -0.000 local terms energy: -161.523779 where: bonds (distance) C4'-P energy: -27.045 bonds (distance) P-C4' energy: -25.697 flat angles C4'-P-C4' energy: -33.335 flat angles P-C4'-P energy: -26.491 tors. eta vs tors. theta energy: -48.956 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: 4 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -584.164333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.164333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.276668 (E_RNA) where: Base-Base interactions energy: -425.943 where: short stacking energy: -163.229 Base-Backbone interact. energy: -0.002 local terms energy: -158.332497 where: bonds (distance) C4'-P energy: -29.468 bonds (distance) P-C4' energy: -25.057 flat angles C4'-P-C4' energy: -32.417 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -49.593 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: 166 Temperature: 1.100000 Total energy: -572.199703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.199703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.357475 (E_RNA) where: Base-Base interactions energy: -419.492 where: short stacking energy: -155.358 Base-Backbone interact. energy: -0.127 local terms energy: -152.738325 where: bonds (distance) C4'-P energy: -24.137 bonds (distance) P-C4' energy: -24.321 flat angles C4'-P-C4' energy: -30.173 flat angles P-C4'-P energy: -23.723 tors. eta vs tors. theta energy: -50.384 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: 10 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -530.348590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.348590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.051482 (E_RNA) where: Base-Base interactions energy: -400.139 where: short stacking energy: -147.792 Base-Backbone interact. energy: -0.287 local terms energy: -136.998911 where: bonds (distance) C4'-P energy: -22.155 bonds (distance) P-C4' energy: -26.079 flat angles C4'-P-C4' energy: -27.115 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -39.854 Dist. restrs. and SS energy: 4.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.374 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -507.220999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.220999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.674129 (E_RNA) where: Base-Base interactions energy: -380.487 where: short stacking energy: -139.799 Base-Backbone interact. energy: 2.389 local terms energy: -131.575515 where: bonds (distance) C4'-P energy: -17.044 bonds (distance) P-C4' energy: -28.226 flat angles C4'-P-C4' energy: -28.157 flat angles P-C4'-P energy: -20.741 tors. eta vs tors. theta energy: -37.408 Dist. restrs. and SS energy: 2.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -485.970842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.970842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.630318 (E_RNA) where: Base-Base interactions energy: -358.827 where: short stacking energy: -134.369 Base-Backbone interact. energy: 1.639 local terms energy: -132.442732 where: bonds (distance) C4'-P energy: -27.535 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -24.008 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -34.758 Dist. restrs. and SS energy: 3.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -506.794280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.794280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.636779 (E_RNA) where: Base-Base interactions energy: -374.717 where: short stacking energy: -137.422 Base-Backbone interact. energy: 0.526 local terms energy: -135.445806 where: bonds (distance) C4'-P energy: -23.484 bonds (distance) P-C4' energy: -20.527 flat angles C4'-P-C4' energy: -31.984 flat angles P-C4'-P energy: -20.639 tors. eta vs tors. theta energy: -38.812 Dist. restrs. and SS energy: 2.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -477.292107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.292107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.786648 (E_RNA) where: Base-Base interactions energy: -366.264 where: short stacking energy: -133.064 Base-Backbone interact. energy: 0.995 local terms energy: -113.517603 where: bonds (distance) C4'-P energy: -17.689 bonds (distance) P-C4' energy: -25.921 flat angles C4'-P-C4' energy: -25.251 flat angles P-C4'-P energy: -11.857 tors. eta vs tors. theta energy: -32.800 Dist. restrs. and SS energy: 1.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -603.920781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.920781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.018673 (E_RNA) where: Base-Base interactions energy: -434.404 where: short stacking energy: -164.261 Base-Backbone interact. energy: -0.001 local terms energy: -169.613404 where: bonds (distance) C4'-P energy: -31.357 bonds (distance) P-C4' energy: -30.201 flat angles C4'-P-C4' energy: -33.177 flat angles P-C4'-P energy: -24.418 tors. eta vs tors. theta energy: -50.460 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: 3 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -606.402968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.402968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.637057 (E_RNA) where: Base-Base interactions energy: -439.373 where: short stacking energy: -169.923 Base-Backbone interact. energy: -0.001 local terms energy: -167.263843 where: bonds (distance) C4'-P energy: -29.141 bonds (distance) P-C4' energy: -31.035 flat angles C4'-P-C4' energy: -31.820 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -52.029 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -596.961697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.961697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.019850 (E_RNA) where: Base-Base interactions energy: -428.961 where: short stacking energy: -158.793 Base-Backbone interact. energy: -0.004 local terms energy: -168.054106 where: bonds (distance) C4'-P energy: -28.358 bonds (distance) P-C4' energy: -31.592 flat angles C4'-P-C4' energy: -32.630 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: -50.772 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: 4 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -585.041077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.041077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.804968 (E_RNA) where: Base-Base interactions energy: -425.730 where: short stacking energy: -166.247 Base-Backbone interact. energy: -0.004 local terms energy: -160.070948 where: bonds (distance) C4'-P energy: -27.301 bonds (distance) P-C4' energy: -27.099 flat angles C4'-P-C4' energy: -32.686 flat angles P-C4'-P energy: -22.508 tors. eta vs tors. theta energy: -50.478 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -562.651618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.651618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.077854 (E_RNA) where: Base-Base interactions energy: -415.203 where: short stacking energy: -154.738 Base-Backbone interact. energy: -0.021 local terms energy: -147.854391 where: bonds (distance) C4'-P energy: -22.463 bonds (distance) P-C4' energy: -26.728 flat angles C4'-P-C4' energy: -28.053 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -47.722 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -531.841678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.841678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.434796 (E_RNA) where: Base-Base interactions energy: -388.752 where: short stacking energy: -148.616 Base-Backbone interact. energy: -0.574 local terms energy: -143.108307 where: bonds (distance) C4'-P energy: -28.661 bonds (distance) P-C4' energy: -28.911 flat angles C4'-P-C4' energy: -25.377 flat angles P-C4'-P energy: -22.048 tors. eta vs tors. theta energy: -38.111 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -546.998185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.998185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.502668 (E_RNA) where: Base-Base interactions energy: -406.090 where: short stacking energy: -146.167 Base-Backbone interact. energy: -0.498 local terms energy: -141.975581 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -30.809 flat angles C4'-P-C4' energy: -27.119 flat angles P-C4'-P energy: -17.027 tors. eta vs tors. theta energy: -38.803 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.060 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -501.839213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.839213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.604601 (E_RNA) where: Base-Base interactions energy: -366.513 where: short stacking energy: -136.909 Base-Backbone interact. energy: -0.573 local terms energy: -138.843294 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -27.788 flat angles C4'-P-C4' energy: -27.698 flat angles P-C4'-P energy: -18.775 tors. eta vs tors. theta energy: -39.407 Dist. restrs. and SS energy: 3.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -483.351142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.351142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.485616 (E_RNA) where: Base-Base interactions energy: -370.353 where: short stacking energy: -134.651 Base-Backbone interact. energy: -0.087 local terms energy: -119.006777 where: bonds (distance) C4'-P energy: -19.446 bonds (distance) P-C4' energy: -30.310 flat angles C4'-P-C4' energy: -23.234 flat angles P-C4'-P energy: -8.909 tors. eta vs tors. theta energy: -37.108 Dist. restrs. and SS energy: 5.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.961 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -471.031353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.031353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.757488 (E_RNA) where: Base-Base interactions energy: -348.173 where: short stacking energy: -125.038 Base-Backbone interact. energy: -0.202 local terms energy: -125.382624 where: bonds (distance) C4'-P energy: -21.752 bonds (distance) P-C4' energy: -23.146 flat angles C4'-P-C4' energy: -26.646 flat angles P-C4'-P energy: -12.943 tors. eta vs tors. theta energy: -40.896 Dist. restrs. and SS energy: 2.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -601.911803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.911803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.980418 (E_RNA) where: Base-Base interactions energy: -436.840 where: short stacking energy: -166.602 Base-Backbone interact. energy: -0.043 local terms energy: -165.097615 where: bonds (distance) C4'-P energy: -27.231 bonds (distance) P-C4' energy: -27.515 flat angles C4'-P-C4' energy: -33.777 flat angles P-C4'-P energy: -25.324 tors. eta vs tors. theta energy: -51.250 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -593.619703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.619703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.783467 (E_RNA) where: Base-Base interactions energy: -431.036 where: short stacking energy: -160.219 Base-Backbone interact. energy: -0.002 local terms energy: -162.746068 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -29.644 flat angles P-C4'-P energy: -27.870 tors. eta vs tors. theta energy: -50.941 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: 168 Temperature: 1.000000 Total energy: -587.514198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.514198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.920688 (E_RNA) where: Base-Base interactions energy: -426.101 where: short stacking energy: -165.486 Base-Backbone interact. energy: -0.011 local terms energy: -161.809036 where: bonds (distance) C4'-P energy: -28.154 bonds (distance) P-C4' energy: -26.499 flat angles C4'-P-C4' energy: -35.611 flat angles P-C4'-P energy: -20.449 tors. eta vs tors. theta energy: -51.096 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -598.652880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.652880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.955243 (E_RNA) where: Base-Base interactions energy: -434.629 where: short stacking energy: -165.815 Base-Backbone interact. energy: -0.001 local terms energy: -164.325196 where: bonds (distance) C4'-P energy: -31.824 bonds (distance) P-C4' energy: -31.505 flat angles C4'-P-C4' energy: -27.781 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -49.139 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: 5 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -578.122716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.122716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.438060 (E_RNA) where: Base-Base interactions energy: -422.701 where: short stacking energy: -159.608 Base-Backbone interact. energy: -0.058 local terms energy: -155.678902 where: bonds (distance) C4'-P energy: -30.231 bonds (distance) P-C4' energy: -30.466 flat angles C4'-P-C4' energy: -28.813 flat angles P-C4'-P energy: -16.709 tors. eta vs tors. theta energy: -49.460 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -542.360908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.360908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.114618 (E_RNA) where: Base-Base interactions energy: -403.765 where: short stacking energy: -150.488 Base-Backbone interact. energy: -1.503 local terms energy: -137.846665 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -24.596 flat angles C4'-P-C4' energy: -28.932 flat angles P-C4'-P energy: -23.267 tors. eta vs tors. theta energy: -38.545 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: 7, replica: 7 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -508.068611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.068611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.754916 (E_RNA) where: Base-Base interactions energy: -372.191 where: short stacking energy: -144.178 Base-Backbone interact. energy: -0.087 local terms energy: -141.476453 where: bonds (distance) C4'-P energy: -21.905 bonds (distance) P-C4' energy: -28.599 flat angles C4'-P-C4' energy: -31.613 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -37.327 Dist. restrs. and SS energy: 5.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -521.144938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.144938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.133477 (E_RNA) where: Base-Base interactions energy: -388.676 where: short stacking energy: -139.013 Base-Backbone interact. energy: 4.312 local terms energy: -143.027118 where: bonds (distance) C4'-P energy: -20.148 bonds (distance) P-C4' energy: -25.345 flat angles C4'-P-C4' energy: -32.587 flat angles P-C4'-P energy: -26.467 tors. eta vs tors. theta energy: -38.479 Dist. restrs. and SS energy: 4.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.257 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -478.206337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.206337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.869857 (E_RNA) where: Base-Base interactions energy: -359.119 where: short stacking energy: -126.811 Base-Backbone interact. energy: -0.010 local terms energy: -120.831057 where: bonds (distance) C4'-P energy: -23.904 bonds (distance) P-C4' energy: -20.178 flat angles C4'-P-C4' energy: -25.466 flat angles P-C4'-P energy: -18.099 tors. eta vs tors. theta energy: -33.184 Dist. restrs. and SS energy: 1.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -490.440466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.440466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.816993 (E_RNA) where: Base-Base interactions energy: -366.520 where: short stacking energy: -142.275 Base-Backbone interact. energy: 1.028 local terms energy: -129.324883 where: bonds (distance) C4'-P energy: -26.591 bonds (distance) P-C4' energy: -16.141 flat angles C4'-P-C4' energy: -29.607 flat angles P-C4'-P energy: -19.243 tors. eta vs tors. theta energy: -37.743 Dist. restrs. and SS energy: 4.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -599.878092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.878092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.993608 (E_RNA) where: Base-Base interactions energy: -425.371 where: short stacking energy: -165.668 Base-Backbone interact. energy: -0.124 local terms energy: -174.498493 where: bonds (distance) C4'-P energy: -28.413 bonds (distance) P-C4' energy: -33.444 flat angles C4'-P-C4' energy: -36.966 flat angles P-C4'-P energy: -25.374 tors. eta vs tors. theta energy: -50.301 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -594.350768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.350768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.583017 (E_RNA) where: Base-Base interactions energy: -425.026 where: short stacking energy: -162.701 Base-Backbone interact. energy: 0.005 local terms energy: -169.561994 where: bonds (distance) C4'-P energy: -30.878 bonds (distance) P-C4' energy: -27.570 flat angles C4'-P-C4' energy: -34.674 flat angles P-C4'-P energy: -25.520 tors. eta vs tors. theta energy: -50.919 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: 2 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -582.978037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.978037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.459206 (E_RNA) where: Base-Base interactions energy: -430.827 where: short stacking energy: -162.997 Base-Backbone interact. energy: -0.001 local terms energy: -152.631467 where: bonds (distance) C4'-P energy: -23.041 bonds (distance) P-C4' energy: -25.838 flat angles C4'-P-C4' energy: -31.757 flat angles P-C4'-P energy: -22.752 tors. eta vs tors. theta energy: -49.243 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -578.912091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.912091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.173623 (E_RNA) where: Base-Base interactions energy: -419.885 where: short stacking energy: -158.682 Base-Backbone interact. energy: -0.043 local terms energy: -159.246295 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -31.766 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -48.464 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: 169 Temperature: 1.100000 Total energy: -574.083005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.083005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.767655 (E_RNA) where: Base-Base interactions energy: -417.292 where: short stacking energy: -161.976 Base-Backbone interact. energy: -0.002 local terms energy: -157.473211 where: bonds (distance) C4'-P energy: -28.131 bonds (distance) P-C4' energy: -27.096 flat angles C4'-P-C4' energy: -31.485 flat angles P-C4'-P energy: -21.334 tors. eta vs tors. theta energy: -49.428 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: 6, replica: 6 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -536.127466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.127466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.188108 (E_RNA) where: Base-Base interactions energy: -406.238 where: short stacking energy: -149.940 Base-Backbone interact. energy: -0.547 local terms energy: -130.403239 where: bonds (distance) C4'-P energy: -19.381 bonds (distance) P-C4' energy: -22.615 flat angles C4'-P-C4' energy: -29.160 flat angles P-C4'-P energy: -20.350 tors. eta vs tors. theta energy: -38.898 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -519.551870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.551870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.244563 (E_RNA) where: Base-Base interactions energy: -380.368 where: short stacking energy: -145.310 Base-Backbone interact. energy: 1.131 local terms energy: -142.007520 where: bonds (distance) C4'-P energy: -25.574 bonds (distance) P-C4' energy: -29.331 flat angles C4'-P-C4' energy: -28.433 flat angles P-C4'-P energy: -17.740 tors. eta vs tors. theta energy: -40.929 Dist. restrs. and SS energy: 1.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -506.594517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.594517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.054933 (E_RNA) where: Base-Base interactions energy: -377.320 where: short stacking energy: -135.004 Base-Backbone interact. energy: -0.708 local terms energy: -131.996052 where: bonds (distance) C4'-P energy: -21.616 bonds (distance) P-C4' energy: -29.585 flat angles C4'-P-C4' energy: -24.466 flat angles P-C4'-P energy: -18.717 tors. eta vs tors. theta energy: -37.612 Dist. restrs. and SS energy: 1.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.969 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -489.188823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.188823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.312280 (E_RNA) where: Base-Base interactions energy: -366.157 where: short stacking energy: -134.929 Base-Backbone interact. energy: 2.284 local terms energy: -128.439592 where: bonds (distance) C4'-P energy: -28.098 bonds (distance) P-C4' energy: -25.714 flat angles C4'-P-C4' energy: -26.761 flat angles P-C4'-P energy: -15.246 tors. eta vs tors. theta energy: -32.621 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: 10, replica: 1 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -494.960254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.960254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.056009 (E_RNA) where: Base-Base interactions energy: -371.464 where: short stacking energy: -138.735 Base-Backbone interact. energy: 1.474 local terms energy: -126.066260 where: bonds (distance) C4'-P energy: -17.764 bonds (distance) P-C4' energy: -23.128 flat angles C4'-P-C4' energy: -28.888 flat angles P-C4'-P energy: -19.480 tors. eta vs tors. theta energy: -36.806 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -602.058251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.058251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.187579 (E_RNA) where: Base-Base interactions energy: -441.542 where: short stacking energy: -171.195 Base-Backbone interact. energy: -0.008 local terms energy: -160.637814 where: bonds (distance) C4'-P energy: -30.621 bonds (distance) P-C4' energy: -30.513 flat angles C4'-P-C4' energy: -28.935 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -49.253 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: 3 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -599.661766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.661766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.923392 (E_RNA) where: Base-Base interactions energy: -438.266 where: short stacking energy: -166.136 Base-Backbone interact. energy: -0.003 local terms energy: -161.654892 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -27.018 flat angles C4'-P-C4' energy: -30.415 flat angles P-C4'-P energy: -29.200 tors. eta vs tors. theta energy: -48.013 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -589.727271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.727271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.036989 (E_RNA) where: Base-Base interactions energy: -428.203 where: short stacking energy: -159.220 Base-Backbone interact. energy: -0.164 local terms energy: -161.669643 where: bonds (distance) C4'-P energy: -22.733 bonds (distance) P-C4' energy: -29.256 flat angles C4'-P-C4' energy: -34.546 flat angles P-C4'-P energy: -25.055 tors. eta vs tors. theta energy: -50.080 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: 2 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -579.324009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.324009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.647247 (E_RNA) where: Base-Base interactions energy: -424.724 where: short stacking energy: -159.600 Base-Backbone interact. energy: -0.001 local terms energy: -154.922512 where: bonds (distance) C4'-P energy: -21.011 bonds (distance) P-C4' energy: -28.638 flat angles C4'-P-C4' energy: -31.976 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -50.372 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: 5 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -573.470910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.470910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.699287 (E_RNA) where: Base-Base interactions energy: -428.949 where: short stacking energy: -163.258 Base-Backbone interact. energy: -0.001 local terms energy: -144.749842 where: bonds (distance) C4'-P energy: -18.778 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -27.969 flat angles P-C4'-P energy: -19.734 tors. eta vs tors. theta energy: -50.783 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -539.291248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.291248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.433064 (E_RNA) where: Base-Base interactions energy: -403.619 where: short stacking energy: -152.418 Base-Backbone interact. energy: 0.544 local terms energy: -137.358782 where: bonds (distance) C4'-P energy: -20.376 bonds (distance) P-C4' energy: -26.905 flat angles C4'-P-C4' energy: -31.741 flat angles P-C4'-P energy: -20.003 tors. eta vs tors. theta energy: -38.334 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: 7, replica: 10 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -518.794857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.794857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.235651 (E_RNA) where: Base-Base interactions energy: -389.044 where: short stacking energy: -142.855 Base-Backbone interact. energy: -0.459 local terms energy: -130.080303 where: bonds (distance) C4'-P energy: -20.877 bonds (distance) P-C4' energy: -25.788 flat angles C4'-P-C4' energy: -24.242 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -39.122 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -508.423578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.423578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.108753 (E_RNA) where: Base-Base interactions energy: -380.139 where: short stacking energy: -142.240 Base-Backbone interact. energy: 3.550 local terms energy: -132.520052 where: bonds (distance) C4'-P energy: -22.260 bonds (distance) P-C4' energy: -22.295 flat angles C4'-P-C4' energy: -27.179 flat angles P-C4'-P energy: -21.862 tors. eta vs tors. theta energy: -38.924 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -493.669717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.669717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.743077 (E_RNA) where: Base-Base interactions energy: -361.586 where: short stacking energy: -131.065 Base-Backbone interact. energy: 0.340 local terms energy: -135.850010 where: bonds (distance) C4'-P energy: -21.864 bonds (distance) P-C4' energy: -28.353 flat angles C4'-P-C4' energy: -26.621 flat angles P-C4'-P energy: -20.168 tors. eta vs tors. theta energy: -38.844 Dist. restrs. and SS energy: 3.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -474.346138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.346138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.692817 (E_RNA) where: Base-Base interactions energy: -359.960 where: short stacking energy: -136.893 Base-Backbone interact. energy: -0.245 local terms energy: -117.488341 where: bonds (distance) C4'-P energy: -22.227 bonds (distance) P-C4' energy: -21.743 flat angles C4'-P-C4' energy: -24.083 flat angles P-C4'-P energy: -15.735 tors. eta vs tors. theta energy: -33.700 Dist. restrs. and SS energy: 3.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -601.751976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.751976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.885197 (E_RNA) where: Base-Base interactions energy: -441.545 where: short stacking energy: -166.393 Base-Backbone interact. energy: -0.413 local terms energy: -159.927550 where: bonds (distance) C4'-P energy: -30.102 bonds (distance) P-C4' energy: -27.294 flat angles C4'-P-C4' energy: -34.548 flat angles P-C4'-P energy: -18.652 tors. eta vs tors. theta energy: -49.331 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -596.246581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.246581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.411387 (E_RNA) where: Base-Base interactions energy: -438.333 where: short stacking energy: -163.683 Base-Backbone interact. energy: -0.004 local terms energy: -158.074005 where: bonds (distance) C4'-P energy: -27.994 bonds (distance) P-C4' energy: -26.684 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -49.499 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -590.159411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.159411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.425516 (E_RNA) where: Base-Base interactions energy: -430.992 where: short stacking energy: -164.978 Base-Backbone interact. energy: -0.000 local terms energy: -159.432877 where: bonds (distance) C4'-P energy: -31.751 bonds (distance) P-C4' energy: -28.113 flat angles C4'-P-C4' energy: -30.364 flat angles P-C4'-P energy: -20.942 tors. eta vs tors. theta energy: -48.263 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -588.312069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.312069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.744412 (E_RNA) where: Base-Base interactions energy: -429.536 where: short stacking energy: -163.187 Base-Backbone interact. energy: -0.001 local terms energy: -159.214370 where: bonds (distance) C4'-P energy: -27.390 bonds (distance) P-C4' energy: -23.314 flat angles C4'-P-C4' energy: -34.556 flat angles P-C4'-P energy: -23.932 tors. eta vs tors. theta energy: -50.022 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -573.768773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.768773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.084789 (E_RNA) where: Base-Base interactions energy: -422.298 where: short stacking energy: -158.214 Base-Backbone interact. energy: -0.000 local terms energy: -152.341643 where: bonds (distance) C4'-P energy: -29.212 bonds (distance) P-C4' energy: -22.077 flat angles C4'-P-C4' energy: -29.377 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -48.250 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.555 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -530.935239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.935239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.656046 (E_RNA) where: Base-Base interactions energy: -398.489 where: short stacking energy: -144.166 Base-Backbone interact. energy: -0.908 local terms energy: -134.810725 where: bonds (distance) C4'-P energy: -19.531 bonds (distance) P-C4' energy: -22.838 flat angles C4'-P-C4' energy: -34.221 flat angles P-C4'-P energy: -20.581 tors. eta vs tors. theta energy: -37.639 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.551 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -536.328227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.328227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.070775 (E_RNA) where: Base-Base interactions energy: -396.493 where: short stacking energy: -144.552 Base-Backbone interact. energy: 0.434 local terms energy: -141.010956 where: bonds (distance) C4'-P energy: -20.841 bonds (distance) P-C4' energy: -31.645 flat angles C4'-P-C4' energy: -27.209 flat angles P-C4'-P energy: -21.052 tors. eta vs tors. theta energy: -40.264 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -506.462956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.462956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.296427 (E_RNA) where: Base-Base interactions energy: -388.747 where: short stacking energy: -146.369 Base-Backbone interact. energy: 6.042 local terms energy: -125.591749 where: bonds (distance) C4'-P energy: -18.485 bonds (distance) P-C4' energy: -23.226 flat angles C4'-P-C4' energy: -26.359 flat angles P-C4'-P energy: -21.466 tors. eta vs tors. theta energy: -36.056 Dist. restrs. and SS energy: 1.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -504.354616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.354616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.706795 (E_RNA) where: Base-Base interactions energy: -373.155 where: short stacking energy: -135.696 Base-Backbone interact. energy: 0.253 local terms energy: -132.805063 where: bonds (distance) C4'-P energy: -23.466 bonds (distance) P-C4' energy: -23.590 flat angles C4'-P-C4' energy: -29.410 flat angles P-C4'-P energy: -20.245 tors. eta vs tors. theta energy: -36.094 Dist. restrs. and SS energy: 1.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -460.714308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.714308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.856078 (E_RNA) where: Base-Base interactions energy: -345.020 where: short stacking energy: -126.545 Base-Backbone interact. energy: 3.155 local terms energy: -123.990894 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -22.445 flat angles C4'-P-C4' energy: -26.642 flat angles P-C4'-P energy: -17.286 tors. eta vs tors. theta energy: -31.939 Dist. restrs. and SS energy: 5.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -599.211148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.211148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.541955 (E_RNA) where: Base-Base interactions energy: -439.670 where: short stacking energy: -167.410 Base-Backbone interact. energy: -0.001 local terms energy: -159.870667 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -27.414 flat angles C4'-P-C4' energy: -32.618 flat angles P-C4'-P energy: -23.855 tors. eta vs tors. theta energy: -51.207 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: 4 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -590.114416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.114416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.390748 (E_RNA) where: Base-Base interactions energy: -440.709 where: short stacking energy: -167.253 Base-Backbone interact. energy: -0.019 local terms energy: -149.662421 where: bonds (distance) C4'-P energy: -26.079 bonds (distance) P-C4' energy: -26.308 flat angles C4'-P-C4' energy: -27.538 flat angles P-C4'-P energy: -22.401 tors. eta vs tors. theta energy: -47.336 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -593.354093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.354093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.525874 (E_RNA) where: Base-Base interactions energy: -433.628 where: short stacking energy: -165.756 Base-Backbone interact. energy: -0.122 local terms energy: -159.775322 where: bonds (distance) C4'-P energy: -28.960 bonds (distance) P-C4' energy: -26.476 flat angles C4'-P-C4' energy: -31.341 flat angles P-C4'-P energy: -20.462 tors. eta vs tors. theta energy: -52.537 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: 8 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -587.666296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.666296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.245792 (E_RNA) where: Base-Base interactions energy: -431.589 where: short stacking energy: -164.016 Base-Backbone interact. energy: -0.036 local terms energy: -156.621304 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -23.985 flat angles C4'-P-C4' energy: -34.654 flat angles P-C4'-P energy: -26.096 tors. eta vs tors. theta energy: -50.244 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -577.050674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.050674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.298181 (E_RNA) where: Base-Base interactions energy: -428.454 where: short stacking energy: -162.100 Base-Backbone interact. energy: -0.041 local terms energy: -149.875312 where: bonds (distance) C4'-P energy: -28.454 bonds (distance) P-C4' energy: -25.984 flat angles C4'-P-C4' energy: -28.209 flat angles P-C4'-P energy: -18.518 tors. eta vs tors. theta energy: -48.711 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.073 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -529.027141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.027141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.299732 (E_RNA) where: Base-Base interactions energy: -392.994 where: short stacking energy: -144.492 Base-Backbone interact. energy: 2.572 local terms energy: -142.970934 where: bonds (distance) C4'-P energy: -23.679 bonds (distance) P-C4' energy: -21.851 flat angles C4'-P-C4' energy: -35.796 flat angles P-C4'-P energy: -19.197 tors. eta vs tors. theta energy: -42.448 Dist. restrs. and SS energy: 2.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.094 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -532.477953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.477953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.692450 (E_RNA) where: Base-Base interactions energy: -401.850 where: short stacking energy: -149.148 Base-Backbone interact. energy: 4.194 local terms energy: -135.036313 where: bonds (distance) C4'-P energy: -17.177 bonds (distance) P-C4' energy: -23.947 flat angles C4'-P-C4' energy: -27.296 flat angles P-C4'-P energy: -26.028 tors. eta vs tors. theta energy: -40.588 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -497.043435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.043435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.652581 (E_RNA) where: Base-Base interactions energy: -368.418 where: short stacking energy: -126.742 Base-Backbone interact. energy: -0.940 local terms energy: -129.293958 where: bonds (distance) C4'-P energy: -20.845 bonds (distance) P-C4' energy: -18.530 flat angles C4'-P-C4' energy: -28.915 flat angles P-C4'-P energy: -25.457 tors. eta vs tors. theta energy: -35.548 Dist. restrs. and SS energy: 1.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -492.772151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.772151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.889889 (E_RNA) where: Base-Base interactions energy: -385.218 where: short stacking energy: -137.695 Base-Backbone interact. energy: 2.777 local terms energy: -111.448773 where: bonds (distance) C4'-P energy: -18.290 bonds (distance) P-C4' energy: -18.764 flat angles C4'-P-C4' energy: -24.096 flat angles P-C4'-P energy: -17.078 tors. eta vs tors. theta energy: -33.220 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -463.282371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.282371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.749431 (E_RNA) where: Base-Base interactions energy: -352.107 where: short stacking energy: -123.192 Base-Backbone interact. energy: 0.103 local terms energy: -113.745969 where: bonds (distance) C4'-P energy: -22.538 bonds (distance) P-C4' energy: -18.961 flat angles C4'-P-C4' energy: -25.154 flat angles P-C4'-P energy: -12.306 tors. eta vs tors. theta energy: -34.788 Dist. restrs. and SS energy: 2.467 (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: 3 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -603.183765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.183765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.452180 (E_RNA) where: Base-Base interactions energy: -436.489 where: short stacking energy: -164.090 Base-Backbone interact. energy: -0.001 local terms energy: -166.961720 where: bonds (distance) C4'-P energy: -28.970 bonds (distance) P-C4' energy: -29.432 flat angles C4'-P-C4' energy: -34.133 flat angles P-C4'-P energy: -23.332 tors. eta vs tors. theta energy: -51.094 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: 5 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -596.851818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.851818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.150726 (E_RNA) where: Base-Base interactions energy: -436.826 where: short stacking energy: -168.106 Base-Backbone interact. energy: -0.004 local terms energy: -160.320429 where: bonds (distance) C4'-P energy: -24.553 bonds (distance) P-C4' energy: -28.009 flat angles C4'-P-C4' energy: -33.545 flat angles P-C4'-P energy: -24.624 tors. eta vs tors. theta energy: -49.589 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: 4 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -581.339299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.339299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.473045 (E_RNA) where: Base-Base interactions energy: -426.367 where: short stacking energy: -156.191 Base-Backbone interact. energy: -0.122 local terms energy: -154.984246 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -25.062 flat angles C4'-P-C4' energy: -34.460 flat angles P-C4'-P energy: -25.104 tors. eta vs tors. theta energy: -48.273 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: 2 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -582.023062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.023062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.384970 (E_RNA) where: Base-Base interactions energy: -428.984 where: short stacking energy: -163.326 Base-Backbone interact. energy: -0.041 local terms energy: -153.359548 where: bonds (distance) C4'-P energy: -22.435 bonds (distance) P-C4' energy: -27.397 flat angles C4'-P-C4' energy: -32.999 flat angles P-C4'-P energy: -21.769 tors. eta vs tors. theta energy: -48.759 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: 8 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -577.206697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.206697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.296320 (E_RNA) where: Base-Base interactions energy: -425.730 where: short stacking energy: -160.278 Base-Backbone interact. energy: -0.588 local terms energy: -150.979225 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -24.985 flat angles C4'-P-C4' energy: -27.190 flat angles P-C4'-P energy: -27.034 tors. eta vs tors. theta energy: -48.251 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: 6 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -540.312786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.312786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.002328 (E_RNA) where: Base-Base interactions energy: -395.123 where: short stacking energy: -148.876 Base-Backbone interact. energy: -0.032 local terms energy: -145.847132 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -25.587 flat angles C4'-P-C4' energy: -28.423 flat angles P-C4'-P energy: -22.855 tors. eta vs tors. theta energy: -42.887 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -527.108519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.108519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.335701 (E_RNA) where: Base-Base interactions energy: -393.283 where: short stacking energy: -150.210 Base-Backbone interact. energy: 5.375 local terms energy: -141.364760 where: bonds (distance) C4'-P energy: -25.056 bonds (distance) P-C4' energy: -23.313 flat angles C4'-P-C4' energy: -29.538 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: -41.392 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.937 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -500.427235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.427235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.802985 (E_RNA) where: Base-Base interactions energy: -362.620 where: short stacking energy: -135.711 Base-Backbone interact. energy: -0.498 local terms energy: -143.123964 where: bonds (distance) C4'-P energy: -23.104 bonds (distance) P-C4' energy: -35.219 flat angles C4'-P-C4' energy: -25.412 flat angles P-C4'-P energy: -19.288 tors. eta vs tors. theta energy: -40.100 Dist. restrs. and SS energy: 5.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.439 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -491.239477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.239477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.057768 (E_RNA) where: Base-Base interactions energy: -365.531 where: short stacking energy: -135.918 Base-Backbone interact. energy: -0.409 local terms energy: -128.117650 where: bonds (distance) C4'-P energy: -26.511 bonds (distance) P-C4' energy: -22.497 flat angles C4'-P-C4' energy: -25.052 flat angles P-C4'-P energy: -18.956 tors. eta vs tors. theta energy: -35.103 Dist. restrs. and SS energy: 2.818 (S_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: 173 Temperature: 1.350000 Total energy: -461.382451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.382451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.230797 (E_RNA) where: Base-Base interactions energy: -353.067 where: short stacking energy: -137.445 Base-Backbone interact. energy: 1.051 local terms energy: -111.214709 where: bonds (distance) C4'-P energy: -19.771 bonds (distance) P-C4' energy: -15.194 flat angles C4'-P-C4' energy: -23.929 flat angles P-C4'-P energy: -18.687 tors. eta vs tors. theta energy: -33.634 Dist. restrs. and SS energy: 1.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -605.203047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.203047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.362357 (E_RNA) where: Base-Base interactions energy: -437.949 where: short stacking energy: -170.828 Base-Backbone interact. energy: -0.001 local terms energy: -167.412366 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -30.400 flat angles C4'-P-C4' energy: -33.918 flat angles P-C4'-P energy: -26.392 tors. eta vs tors. theta energy: -49.652 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: 3 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -592.764736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.764736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.058252 (E_RNA) where: Base-Base interactions energy: -425.515 where: short stacking energy: -166.407 Base-Backbone interact. energy: -0.003 local terms energy: -167.540417 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -30.911 flat angles C4'-P-C4' energy: -33.236 flat angles P-C4'-P energy: -25.483 tors. eta vs tors. theta energy: -50.409 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: 174 Temperature: 1.000000 Total energy: -594.143689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.143689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.412215 (E_RNA) where: Base-Base interactions energy: -430.071 where: short stacking energy: -159.645 Base-Backbone interact. energy: -0.002 local terms energy: -164.339475 where: bonds (distance) C4'-P energy: -27.168 bonds (distance) P-C4' energy: -26.377 flat angles C4'-P-C4' energy: -31.589 flat angles P-C4'-P energy: -29.164 tors. eta vs tors. theta energy: -50.041 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: 174 Temperature: 1.050000 Total energy: -581.229132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.229132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.465811 (E_RNA) where: Base-Base interactions energy: -432.140 where: short stacking energy: -163.555 Base-Backbone interact. energy: -0.001 local terms energy: -149.325309 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -26.534 flat angles C4'-P-C4' energy: -26.773 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -50.324 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -549.537705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.537705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.122919 (E_RNA) where: Base-Base interactions energy: -422.163 where: short stacking energy: -155.730 Base-Backbone interact. energy: 0.825 local terms energy: -128.785028 where: bonds (distance) C4'-P energy: -17.958 bonds (distance) P-C4' energy: -18.575 flat angles C4'-P-C4' energy: -31.204 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: -39.066 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: 6, replica: 8 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -569.999011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.999011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.236986 (E_RNA) where: Base-Base interactions energy: -421.133 where: short stacking energy: -162.550 Base-Backbone interact. energy: -0.042 local terms energy: -149.061470 where: bonds (distance) C4'-P energy: -26.799 bonds (distance) P-C4' energy: -25.626 flat angles C4'-P-C4' energy: -29.227 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: -45.783 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: 10 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -540.397444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.397444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.905662 (E_RNA) where: Base-Base interactions energy: -414.531 where: short stacking energy: -148.147 Base-Backbone interact. energy: 1.066 local terms energy: -127.636267 where: bonds (distance) C4'-P energy: -17.818 bonds (distance) P-C4' energy: -20.244 flat angles C4'-P-C4' energy: -33.036 flat angles P-C4'-P energy: -17.282 tors. eta vs tors. theta energy: -39.256 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -497.461833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.461833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.326380 (E_RNA) where: Base-Base interactions energy: -357.708 where: short stacking energy: -125.853 Base-Backbone interact. energy: 1.265 local terms energy: -142.882838 where: bonds (distance) C4'-P energy: -27.604 bonds (distance) P-C4' energy: -27.881 flat angles C4'-P-C4' energy: -26.066 flat angles P-C4'-P energy: -24.368 tors. eta vs tors. theta energy: -36.964 Dist. restrs. and SS energy: 1.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -467.926435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.926435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.339741 (E_RNA) where: Base-Base interactions energy: -345.739 where: short stacking energy: -128.604 Base-Backbone interact. energy: -1.450 local terms energy: -124.150719 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -20.207 flat angles C4'-P-C4' energy: -26.145 flat angles P-C4'-P energy: -20.817 tors. eta vs tors. theta energy: -33.292 Dist. restrs. and SS energy: 3.413 (S_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: 174 Temperature: 1.350000 Total energy: -483.105665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.105665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.522783 (E_RNA) where: Base-Base interactions energy: -377.229 where: short stacking energy: -140.305 Base-Backbone interact. energy: 2.278 local terms energy: -110.571595 where: bonds (distance) C4'-P energy: -21.759 bonds (distance) P-C4' energy: -15.056 flat angles C4'-P-C4' energy: -24.635 flat angles P-C4'-P energy: -14.853 tors. eta vs tors. theta energy: -34.268 Dist. restrs. and SS energy: 2.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -601.190621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.190621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.425788 (E_RNA) where: Base-Base interactions energy: -445.180 where: short stacking energy: -167.276 Base-Backbone interact. energy: -0.017 local terms energy: -156.700717 where: bonds (distance) C4'-P energy: -20.418 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -32.841 flat angles P-C4'-P energy: -24.961 tors. eta vs tors. theta energy: -52.537 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.472 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -603.109582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.109582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.380152 (E_RNA) where: Base-Base interactions energy: -436.820 where: short stacking energy: -165.652 Base-Backbone interact. energy: -0.001 local terms energy: -166.558482 where: bonds (distance) C4'-P energy: -29.961 bonds (distance) P-C4' energy: -29.320 flat angles C4'-P-C4' energy: -33.366 flat angles P-C4'-P energy: -24.081 tors. eta vs tors. theta energy: -49.830 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: 3 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -587.786932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.786932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.263113 (E_RNA) where: Base-Base interactions energy: -424.334 where: short stacking energy: -164.464 Base-Backbone interact. energy: -0.002 local terms energy: -164.087515 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -30.373 flat angles C4'-P-C4' energy: -35.603 flat angles P-C4'-P energy: -26.792 tors. eta vs tors. theta energy: -49.075 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -584.538280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.538280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.919915 (E_RNA) where: Base-Base interactions energy: -422.566 where: short stacking energy: -164.140 Base-Backbone interact. energy: -0.002 local terms energy: -162.351857 where: bonds (distance) C4'-P energy: -27.946 bonds (distance) P-C4' energy: -26.495 flat angles C4'-P-C4' energy: -32.835 flat angles P-C4'-P energy: -24.483 tors. eta vs tors. theta energy: -50.592 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -559.550871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.550871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.983027 (E_RNA) where: Base-Base interactions energy: -420.636 where: short stacking energy: -160.131 Base-Backbone interact. energy: 4.861 local terms energy: -144.208728 where: bonds (distance) C4'-P energy: -29.548 bonds (distance) P-C4' energy: -23.962 flat angles C4'-P-C4' energy: -32.912 flat angles P-C4'-P energy: -17.614 tors. eta vs tors. theta energy: -40.172 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -562.445070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.445070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.381318 (E_RNA) where: Base-Base interactions energy: -412.036 where: short stacking energy: -160.920 Base-Backbone interact. energy: -0.046 local terms energy: -151.299456 where: bonds (distance) C4'-P energy: -30.074 bonds (distance) P-C4' energy: -26.150 flat angles C4'-P-C4' energy: -30.574 flat angles P-C4'-P energy: -16.321 tors. eta vs tors. theta energy: -48.180 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -529.584206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.584206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.210588 (E_RNA) where: Base-Base interactions energy: -401.315 where: short stacking energy: -146.147 Base-Backbone interact. energy: 1.968 local terms energy: -130.863523 where: bonds (distance) C4'-P energy: -18.092 bonds (distance) P-C4' energy: -21.680 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -19.738 tors. eta vs tors. theta energy: -39.298 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -509.280464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.280464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.190787 (E_RNA) where: Base-Base interactions energy: -364.113 where: short stacking energy: -131.360 Base-Backbone interact. energy: 0.095 local terms energy: -148.172713 where: bonds (distance) C4'-P energy: -27.348 bonds (distance) P-C4' energy: -30.117 flat angles C4'-P-C4' energy: -30.143 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -38.459 Dist. restrs. and SS energy: 2.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -494.424679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.424679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.432291 (E_RNA) where: Base-Base interactions energy: -375.211 where: short stacking energy: -141.761 Base-Backbone interact. energy: -0.649 local terms energy: -122.572847 where: bonds (distance) C4'-P energy: -18.730 bonds (distance) P-C4' energy: -18.331 flat angles C4'-P-C4' energy: -26.374 flat angles P-C4'-P energy: -21.407 tors. eta vs tors. theta energy: -37.732 Dist. restrs. and SS energy: 4.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -490.792348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.792348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.042804 (E_RNA) where: Base-Base interactions energy: -350.447 where: short stacking energy: -134.195 Base-Backbone interact. energy: -0.481 local terms energy: -142.114280 where: bonds (distance) C4'-P energy: -27.838 bonds (distance) P-C4' energy: -25.736 flat angles C4'-P-C4' energy: -28.148 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -37.819 Dist. restrs. and SS energy: 2.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -606.308740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.308740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.389140 (E_RNA) where: Base-Base interactions energy: -440.338 where: short stacking energy: -166.555 Base-Backbone interact. energy: -0.000 local terms energy: -166.050546 where: bonds (distance) C4'-P energy: -26.068 bonds (distance) P-C4' energy: -32.009 flat angles C4'-P-C4' energy: -32.131 flat angles P-C4'-P energy: -25.689 tors. eta vs tors. theta energy: -50.154 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -591.207586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.207586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.393756 (E_RNA) where: Base-Base interactions energy: -435.112 where: short stacking energy: -165.537 Base-Backbone interact. energy: -0.244 local terms energy: -156.037519 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -32.274 flat angles C4'-P-C4' energy: -25.684 flat angles P-C4'-P energy: -23.496 tors. eta vs tors. theta energy: -48.448 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: 176 Temperature: 1.000000 Total energy: -582.396904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.396904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.325627 (E_RNA) where: Base-Base interactions energy: -424.827 where: short stacking energy: -163.604 Base-Backbone interact. energy: -0.371 local terms energy: -158.127433 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -26.401 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -23.703 tors. eta vs tors. theta energy: -50.780 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: 4, replica: 3 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -583.312987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.312987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.698041 (E_RNA) where: Base-Base interactions energy: -424.091 where: short stacking energy: -164.134 Base-Backbone interact. energy: -0.001 local terms energy: -159.745147 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -31.112 flat angles C4'-P-C4' energy: -33.948 flat angles P-C4'-P energy: -20.238 tors. eta vs tors. theta energy: -49.623 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -585.661798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.661798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.891592 (E_RNA) where: Base-Base interactions energy: -429.190 where: short stacking energy: -163.516 Base-Backbone interact. energy: -0.001 local terms energy: -156.701340 where: bonds (distance) C4'-P energy: -24.081 bonds (distance) P-C4' energy: -28.318 flat angles C4'-P-C4' energy: -34.004 flat angles P-C4'-P energy: -23.606 tors. eta vs tors. theta energy: -46.692 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -547.999232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.999232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.234595 (E_RNA) where: Base-Base interactions energy: -409.942 where: short stacking energy: -140.801 Base-Backbone interact. energy: -0.854 local terms energy: -138.438448 where: bonds (distance) C4'-P energy: -26.355 bonds (distance) P-C4' energy: -26.695 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -16.197 tors. eta vs tors. theta energy: -39.008 Dist. restrs. and SS energy: 1.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -532.141998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.141998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.509174 (E_RNA) where: Base-Base interactions energy: -400.262 where: short stacking energy: -146.642 Base-Backbone interact. energy: 2.183 local terms energy: -135.430263 where: bonds (distance) C4'-P energy: -20.584 bonds (distance) P-C4' energy: -24.284 flat angles C4'-P-C4' energy: -28.450 flat angles P-C4'-P energy: -21.051 tors. eta vs tors. theta energy: -41.061 Dist. restrs. and SS energy: 1.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -500.582247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.582247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.880160 (E_RNA) where: Base-Base interactions energy: -376.755 where: short stacking energy: -140.425 Base-Backbone interact. energy: 1.172 local terms energy: -127.297552 where: bonds (distance) C4'-P energy: -20.728 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -23.556 flat angles P-C4'-P energy: -16.070 tors. eta vs tors. theta energy: -37.249 Dist. restrs. and SS energy: 2.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -495.846893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.846893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.120360 (E_RNA) where: Base-Base interactions energy: -385.984 where: short stacking energy: -137.938 Base-Backbone interact. energy: 0.710 local terms energy: -111.846744 where: bonds (distance) C4'-P energy: -21.880 bonds (distance) P-C4' energy: -23.919 flat angles C4'-P-C4' energy: -21.462 flat angles P-C4'-P energy: -7.179 tors. eta vs tors. theta energy: -37.407 Dist. restrs. and SS energy: 1.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -483.135068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.135068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.647674 (E_RNA) where: Base-Base interactions energy: -361.498 where: short stacking energy: -129.832 Base-Backbone interact. energy: -0.474 local terms energy: -125.675569 where: bonds (distance) C4'-P energy: -22.557 bonds (distance) P-C4' energy: -27.036 flat angles C4'-P-C4' energy: -25.627 flat angles P-C4'-P energy: -13.754 tors. eta vs tors. theta energy: -36.703 Dist. restrs. and SS energy: 4.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -604.318503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.318503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.701513 (E_RNA) where: Base-Base interactions energy: -435.411 where: short stacking energy: -164.999 Base-Backbone interact. energy: -0.000 local terms energy: -170.400860 where: bonds (distance) C4'-P energy: -30.165 bonds (distance) P-C4' energy: -26.554 flat angles C4'-P-C4' energy: -37.393 flat angles P-C4'-P energy: -24.948 tors. eta vs tors. theta energy: -51.341 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.111 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -598.491353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.491353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.670230 (E_RNA) where: Base-Base interactions energy: -430.897 where: short stacking energy: -163.490 Base-Backbone interact. energy: -0.413 local terms energy: -167.359780 where: bonds (distance) C4'-P energy: -33.235 bonds (distance) P-C4' energy: -30.358 flat angles C4'-P-C4' energy: -30.365 flat angles P-C4'-P energy: -23.564 tors. eta vs tors. theta energy: -49.837 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -587.859099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.859099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.102670 (E_RNA) where: Base-Base interactions energy: -432.918 where: short stacking energy: -165.193 Base-Backbone interact. energy: -0.240 local terms energy: -154.945583 where: bonds (distance) C4'-P energy: -23.279 bonds (distance) P-C4' energy: -28.566 flat angles C4'-P-C4' energy: -28.713 flat angles P-C4'-P energy: -27.176 tors. eta vs tors. theta energy: -47.211 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -587.442160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.442160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.343471 (E_RNA) where: Base-Base interactions energy: -423.061 where: short stacking energy: -163.132 Base-Backbone interact. energy: -0.003 local terms energy: -165.279156 where: bonds (distance) C4'-P energy: -28.898 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -34.282 flat angles P-C4'-P energy: -25.117 tors. eta vs tors. theta energy: -49.111 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -573.981609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.981609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.143355 (E_RNA) where: Base-Base interactions energy: -427.483 where: short stacking energy: -161.231 Base-Backbone interact. energy: -0.007 local terms energy: -146.653812 where: bonds (distance) C4'-P energy: -22.986 bonds (distance) P-C4' energy: -29.675 flat angles C4'-P-C4' energy: -27.956 flat angles P-C4'-P energy: -16.957 tors. eta vs tors. theta energy: -49.079 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: 6 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -533.941811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.941811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.960008 (E_RNA) where: Base-Base interactions energy: -395.966 where: short stacking energy: -138.873 Base-Backbone interact. energy: 6.360 local terms energy: -145.354143 where: bonds (distance) C4'-P energy: -22.948 bonds (distance) P-C4' energy: -26.435 flat angles C4'-P-C4' energy: -31.991 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: -42.723 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -538.189760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.189760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.170969 (E_RNA) where: Base-Base interactions energy: -405.506 where: short stacking energy: -146.013 Base-Backbone interact. energy: -0.252 local terms energy: -137.101262 where: bonds (distance) C4'-P energy: -27.672 bonds (distance) P-C4' energy: -25.971 flat angles C4'-P-C4' energy: -29.995 flat angles P-C4'-P energy: -14.148 tors. eta vs tors. theta energy: -39.316 Dist. restrs. and SS energy: 3.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.689 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -523.894068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.894068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.557360 (E_RNA) where: Base-Base interactions energy: -387.212 where: short stacking energy: -146.173 Base-Backbone interact. energy: 0.868 local terms energy: -138.213889 where: bonds (distance) C4'-P energy: -22.742 bonds (distance) P-C4' energy: -30.819 flat angles C4'-P-C4' energy: -30.667 flat angles P-C4'-P energy: -14.091 tors. eta vs tors. theta energy: -39.895 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: 1 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -486.486294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.486294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.634565 (E_RNA) where: Base-Base interactions energy: -366.090 where: short stacking energy: -135.703 Base-Backbone interact. energy: 0.113 local terms energy: -122.658090 where: bonds (distance) C4'-P energy: -19.540 bonds (distance) P-C4' energy: -23.018 flat angles C4'-P-C4' energy: -27.891 flat angles P-C4'-P energy: -18.571 tors. eta vs tors. theta energy: -33.638 Dist. restrs. and SS energy: 2.148 (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: 7 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -498.472773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.472773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.176327 (E_RNA) where: Base-Base interactions energy: -376.338 where: short stacking energy: -132.766 Base-Backbone interact. energy: 0.403 local terms energy: -123.241617 where: bonds (distance) C4'-P energy: -22.816 bonds (distance) P-C4' energy: -19.318 flat angles C4'-P-C4' energy: -29.421 flat angles P-C4'-P energy: -13.847 tors. eta vs tors. theta energy: -37.840 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: 1, replica: 4 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -600.356718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.356718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.517658 (E_RNA) where: Base-Base interactions energy: -449.664 where: short stacking energy: -172.117 Base-Backbone interact. energy: -0.001 local terms energy: -150.853009 where: bonds (distance) C4'-P energy: -21.689 bonds (distance) P-C4' energy: -25.524 flat angles C4'-P-C4' energy: -32.685 flat angles P-C4'-P energy: -23.057 tors. eta vs tors. theta energy: -47.897 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -601.468481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.468481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.680331 (E_RNA) where: Base-Base interactions energy: -436.675 where: short stacking energy: -165.644 Base-Backbone interact. energy: -0.000 local terms energy: -167.461070 where: bonds (distance) C4'-P energy: -23.743 bonds (distance) P-C4' energy: -31.087 flat angles C4'-P-C4' energy: -34.618 flat angles P-C4'-P energy: -27.495 tors. eta vs tors. theta energy: -50.518 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.456 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -587.419690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.419690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.680057 (E_RNA) where: Base-Base interactions energy: -424.432 where: short stacking energy: -161.663 Base-Backbone interact. energy: -0.002 local terms energy: -163.246905 where: bonds (distance) C4'-P energy: -27.112 bonds (distance) P-C4' energy: -28.593 flat angles C4'-P-C4' energy: -34.022 flat angles P-C4'-P energy: -25.048 tors. eta vs tors. theta energy: -48.471 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -586.759341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.759341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.995708 (E_RNA) where: Base-Base interactions energy: -423.422 where: short stacking energy: -159.284 Base-Backbone interact. energy: -0.003 local terms energy: -163.570143 where: bonds (distance) C4'-P energy: -26.355 bonds (distance) P-C4' energy: -32.492 flat angles C4'-P-C4' energy: -32.389 flat angles P-C4'-P energy: -23.578 tors. eta vs tors. theta energy: -48.755 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -584.721911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.721911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.929618 (E_RNA) where: Base-Base interactions energy: -430.337 where: short stacking energy: -158.573 Base-Backbone interact. energy: -0.006 local terms energy: -156.036605 where: bonds (distance) C4'-P energy: -24.444 bonds (distance) P-C4' energy: -28.339 flat angles C4'-P-C4' energy: -30.403 flat angles P-C4'-P energy: -24.810 tors. eta vs tors. theta energy: -48.041 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.450 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -525.244169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.244169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.505721 (E_RNA) where: Base-Base interactions energy: -394.005 where: short stacking energy: -142.516 Base-Backbone interact. energy: -0.001 local terms energy: -131.499805 where: bonds (distance) C4'-P energy: -18.995 bonds (distance) P-C4' energy: -22.693 flat angles C4'-P-C4' energy: -31.112 flat angles P-C4'-P energy: -17.349 tors. eta vs tors. theta energy: -41.352 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: 178 Temperature: 1.200000 Total energy: -524.901228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.901228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.124009 (E_RNA) where: Base-Base interactions energy: -398.394 where: short stacking energy: -140.817 Base-Backbone interact. energy: 0.781 local terms energy: -128.511577 where: bonds (distance) C4'-P energy: -22.075 bonds (distance) P-C4' energy: -21.396 flat angles C4'-P-C4' energy: -25.973 flat angles P-C4'-P energy: -22.057 tors. eta vs tors. theta energy: -37.011 Dist. restrs. and SS energy: 1.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -530.990006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.990006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.945846 (E_RNA) where: Base-Base interactions energy: -403.223 where: short stacking energy: -145.130 Base-Backbone interact. energy: 0.110 local terms energy: -129.413214 where: bonds (distance) C4'-P energy: -14.360 bonds (distance) P-C4' energy: -26.599 flat angles C4'-P-C4' energy: -28.891 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: -37.992 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.580 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -495.987227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.987227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.067598 (E_RNA) where: Base-Base interactions energy: -366.814 where: short stacking energy: -136.650 Base-Backbone interact. energy: -0.897 local terms energy: -129.357232 where: bonds (distance) C4'-P energy: -21.590 bonds (distance) P-C4' energy: -25.228 flat angles C4'-P-C4' energy: -26.364 flat angles P-C4'-P energy: -17.333 tors. eta vs tors. theta energy: -38.843 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: 1 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -483.182512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.182512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.348774 (E_RNA) where: Base-Base interactions energy: -367.114 where: short stacking energy: -131.847 Base-Backbone interact. energy: -0.035 local terms energy: -117.199682 where: bonds (distance) C4'-P energy: -28.106 bonds (distance) P-C4' energy: -20.566 flat angles C4'-P-C4' energy: -17.132 flat angles P-C4'-P energy: -13.735 tors. eta vs tors. theta energy: -37.661 Dist. restrs. and SS energy: 1.166 (S_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: 179 Temperature: 0.900000 Total energy: -608.039748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.039748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.107899 (E_RNA) where: Base-Base interactions energy: -442.398 where: short stacking energy: -170.947 Base-Backbone interact. energy: -0.003 local terms energy: -165.706095 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -31.543 flat angles C4'-P-C4' energy: -34.740 flat angles P-C4'-P energy: -25.755 tors. eta vs tors. theta energy: -49.375 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: 5 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -602.117662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.117662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.168652 (E_RNA) where: Base-Base interactions energy: -435.744 where: short stacking energy: -168.965 Base-Backbone interact. energy: -0.000 local terms energy: -168.114037 where: bonds (distance) C4'-P energy: -26.920 bonds (distance) P-C4' energy: -33.192 flat angles C4'-P-C4' energy: -33.014 flat angles P-C4'-P energy: -24.982 tors. eta vs tors. theta energy: -50.006 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.690 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -583.508109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.508109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.877988 (E_RNA) where: Base-Base interactions energy: -429.680 where: short stacking energy: -161.687 Base-Backbone interact. energy: 0.606 local terms energy: -154.803868 where: bonds (distance) C4'-P energy: -25.807 bonds (distance) P-C4' energy: -32.349 flat angles C4'-P-C4' energy: -26.925 flat angles P-C4'-P energy: -21.546 tors. eta vs tors. theta energy: -48.176 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -580.055515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.055515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.273280 (E_RNA) where: Base-Base interactions energy: -439.942 where: short stacking energy: -166.882 Base-Backbone interact. energy: -0.044 local terms energy: -140.287254 where: bonds (distance) C4'-P energy: -17.937 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -28.393 flat angles P-C4'-P energy: -21.830 tors. eta vs tors. theta energy: -46.828 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -572.875502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.875502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.107446 (E_RNA) where: Base-Base interactions energy: -426.480 where: short stacking energy: -163.110 Base-Backbone interact. energy: -0.000 local terms energy: -146.627250 where: bonds (distance) C4'-P energy: -19.910 bonds (distance) P-C4' energy: -22.367 flat angles C4'-P-C4' energy: -30.667 flat angles P-C4'-P energy: -24.085 tors. eta vs tors. theta energy: -49.598 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: 179 Temperature: 1.150000 Total energy: -524.412900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.412900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.543412 (E_RNA) where: Base-Base interactions energy: -392.424 where: short stacking energy: -148.469 Base-Backbone interact. energy: 5.329 local terms energy: -139.448731 where: bonds (distance) C4'-P energy: -21.205 bonds (distance) P-C4' energy: -27.094 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -20.472 tors. eta vs tors. theta energy: -39.679 Dist. restrs. and SS energy: 2.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -537.194746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.194746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.438917 (E_RNA) where: Base-Base interactions energy: -401.469 where: short stacking energy: -151.986 Base-Backbone interact. energy: 2.845 local terms energy: -138.814702 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -15.178 flat angles C4'-P-C4' energy: -32.116 flat angles P-C4'-P energy: -24.904 tors. eta vs tors. theta energy: -41.888 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: 10 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -527.777588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.777588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.263652 (E_RNA) where: Base-Base interactions energy: -385.271 where: short stacking energy: -143.837 Base-Backbone interact. energy: 1.767 local terms energy: -144.760290 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -29.375 flat angles C4'-P-C4' energy: -28.554 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -38.411 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: 7 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -498.977891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.977891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.560372 (E_RNA) where: Base-Base interactions energy: -368.309 where: short stacking energy: -135.200 Base-Backbone interact. energy: -0.711 local terms energy: -132.540253 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -24.322 flat angles C4'-P-C4' energy: -30.561 flat angles P-C4'-P energy: -17.779 tors. eta vs tors. theta energy: -35.076 Dist. restrs. and SS energy: 2.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -477.229925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.229925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.619209 (E_RNA) where: Base-Base interactions energy: -365.495 where: short stacking energy: -136.469 Base-Backbone interact. energy: -0.536 local terms energy: -112.587550 where: bonds (distance) C4'-P energy: -20.480 bonds (distance) P-C4' energy: -17.144 flat angles C4'-P-C4' energy: -23.921 flat angles P-C4'-P energy: -13.213 tors. eta vs tors. theta energy: -37.830 Dist. restrs. and SS energy: 1.389 (S_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: 180 Temperature: 0.900000 Total energy: -610.526433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.526433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.611809 (E_RNA) where: Base-Base interactions energy: -437.905 where: short stacking energy: -165.441 Base-Backbone interact. energy: -0.003 local terms energy: -172.704623 where: bonds (distance) C4'-P energy: -26.261 bonds (distance) P-C4' energy: -35.460 flat angles C4'-P-C4' energy: -31.939 flat angles P-C4'-P energy: -28.783 tors. eta vs tors. theta energy: -50.263 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: 5 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -603.214310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.214310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.536656 (E_RNA) where: Base-Base interactions energy: -440.905 where: short stacking energy: -166.031 Base-Backbone interact. energy: -0.003 local terms energy: -163.190100 where: bonds (distance) C4'-P energy: -27.055 bonds (distance) P-C4' energy: -26.319 flat angles C4'-P-C4' energy: -32.664 flat angles P-C4'-P energy: -25.457 tors. eta vs tors. theta energy: -51.695 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.562 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -589.566296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.566296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.007032 (E_RNA) where: Base-Base interactions energy: -433.243 where: short stacking energy: -162.021 Base-Backbone interact. energy: -0.034 local terms energy: -157.305072 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -26.435 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -50.549 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.575 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -577.264595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.264595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.640031 (E_RNA) where: Base-Base interactions energy: -422.455 where: short stacking energy: -161.400 Base-Backbone interact. energy: -0.001 local terms energy: -155.184660 where: bonds (distance) C4'-P energy: -23.526 bonds (distance) P-C4' energy: -29.916 flat angles C4'-P-C4' energy: -32.596 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -49.326 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -570.252374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.252374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.001417 (E_RNA) where: Base-Base interactions energy: -420.192 where: short stacking energy: -163.597 Base-Backbone interact. energy: -0.001 local terms energy: -150.808116 where: bonds (distance) C4'-P energy: -30.684 bonds (distance) P-C4' energy: -24.676 flat angles C4'-P-C4' energy: -25.596 flat angles P-C4'-P energy: -19.424 tors. eta vs tors. theta energy: -50.429 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: 6 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -527.207216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.207216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.136210 (E_RNA) where: Base-Base interactions energy: -390.549 where: short stacking energy: -136.536 Base-Backbone interact. energy: -0.768 local terms energy: -136.819163 where: bonds (distance) C4'-P energy: -24.423 bonds (distance) P-C4' energy: -22.866 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -20.999 tors. eta vs tors. theta energy: -37.474 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: 7, replica: 9 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -534.893111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.893111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.564413 (E_RNA) where: Base-Base interactions energy: -398.839 where: short stacking energy: -140.122 Base-Backbone interact. energy: -0.363 local terms energy: -137.362878 where: bonds (distance) C4'-P energy: -16.012 bonds (distance) P-C4' energy: -29.237 flat angles C4'-P-C4' energy: -32.277 flat angles P-C4'-P energy: -20.033 tors. eta vs tors. theta energy: -39.804 Dist. restrs. and SS energy: 1.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -501.434841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.434841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.001935 (E_RNA) where: Base-Base interactions energy: -376.200 where: short stacking energy: -137.701 Base-Backbone interact. energy: -0.909 local terms energy: -124.893397 where: bonds (distance) C4'-P energy: -16.957 bonds (distance) P-C4' energy: -19.955 flat angles C4'-P-C4' energy: -31.718 flat angles P-C4'-P energy: -16.302 tors. eta vs tors. theta energy: -39.962 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -511.419354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.419354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.871248 (E_RNA) where: Base-Base interactions energy: -387.119 where: short stacking energy: -147.277 Base-Backbone interact. energy: 0.586 local terms energy: -126.337883 where: bonds (distance) C4'-P energy: -19.921 bonds (distance) P-C4' energy: -21.642 flat angles C4'-P-C4' energy: -27.057 flat angles P-C4'-P energy: -19.476 tors. eta vs tors. theta energy: -38.243 Dist. restrs. and SS energy: 1.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -492.400173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.400173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.193041 (E_RNA) where: Base-Base interactions energy: -369.364 where: short stacking energy: -136.993 Base-Backbone interact. energy: -0.228 local terms energy: -124.601248 where: bonds (distance) C4'-P energy: -24.402 bonds (distance) P-C4' energy: -20.024 flat angles C4'-P-C4' energy: -24.385 flat angles P-C4'-P energy: -19.422 tors. eta vs tors. theta energy: -36.368 Dist. restrs. and SS energy: 1.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -600.226496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.226496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.286545 (E_RNA) where: Base-Base interactions energy: -434.366 where: short stacking energy: -169.279 Base-Backbone interact. energy: -0.001 local terms energy: -165.919726 where: bonds (distance) C4'-P energy: -25.434 bonds (distance) P-C4' energy: -30.453 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -26.160 tors. eta vs tors. theta energy: -51.832 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: 3 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -597.962967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.962967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.490765 (E_RNA) where: Base-Base interactions energy: -429.031 where: short stacking energy: -168.345 Base-Backbone interact. energy: -0.004 local terms energy: -169.455765 where: bonds (distance) C4'-P energy: -30.015 bonds (distance) P-C4' energy: -30.715 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -26.679 tors. eta vs tors. theta energy: -50.496 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -589.089909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.089909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.195306 (E_RNA) where: Base-Base interactions energy: -424.973 where: short stacking energy: -160.742 Base-Backbone interact. energy: -0.007 local terms energy: -165.292639 where: bonds (distance) C4'-P energy: -28.901 bonds (distance) P-C4' energy: -28.614 flat angles C4'-P-C4' energy: -33.562 flat angles P-C4'-P energy: -23.144 tors. eta vs tors. theta energy: -51.072 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.078 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -585.777577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.777577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.139916 (E_RNA) where: Base-Base interactions energy: -438.845 where: short stacking energy: -167.347 Base-Backbone interact. energy: -0.261 local terms energy: -147.033588 where: bonds (distance) C4'-P energy: -22.313 bonds (distance) P-C4' energy: -26.389 flat angles C4'-P-C4' energy: -27.603 flat angles P-C4'-P energy: -19.348 tors. eta vs tors. theta energy: -51.382 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: 181 Temperature: 1.100000 Total energy: -575.997011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.997011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.541728 (E_RNA) where: Base-Base interactions energy: -421.325 where: short stacking energy: -163.916 Base-Backbone interact. energy: -0.010 local terms energy: -155.207465 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -23.449 flat angles C4'-P-C4' energy: -31.542 flat angles P-C4'-P energy: -24.550 tors. eta vs tors. theta energy: -48.832 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: 181 Temperature: 1.150000 Total energy: -537.234108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.234108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.099572 (E_RNA) where: Base-Base interactions energy: -395.235 where: short stacking energy: -136.983 Base-Backbone interact. energy: 3.629 local terms energy: -146.492888 where: bonds (distance) C4'-P energy: -22.547 bonds (distance) P-C4' energy: -30.820 flat angles C4'-P-C4' energy: -29.918 flat angles P-C4'-P energy: -22.307 tors. eta vs tors. theta energy: -40.901 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -514.115903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.115903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.562383 (E_RNA) where: Base-Base interactions energy: -378.509 where: short stacking energy: -141.038 Base-Backbone interact. energy: -0.838 local terms energy: -136.214963 where: bonds (distance) C4'-P energy: -20.885 bonds (distance) P-C4' energy: -24.088 flat angles C4'-P-C4' energy: -31.920 flat angles P-C4'-P energy: -20.648 tors. eta vs tors. theta energy: -38.674 Dist. restrs. and SS energy: 1.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -506.909840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.909840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.083219 (E_RNA) where: Base-Base interactions energy: -379.892 where: short stacking energy: -142.516 Base-Backbone interact. energy: 1.741 local terms energy: -130.933048 where: bonds (distance) C4'-P energy: -24.590 bonds (distance) P-C4' energy: -24.801 flat angles C4'-P-C4' energy: -21.684 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: -37.593 Dist. restrs. and SS energy: 2.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -495.416015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.416015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.340566 (E_RNA) where: Base-Base interactions energy: -365.380 where: short stacking energy: -137.811 Base-Backbone interact. energy: -0.044 local terms energy: -135.916498 where: bonds (distance) C4'-P energy: -26.459 bonds (distance) P-C4' energy: -27.988 flat angles C4'-P-C4' energy: -27.556 flat angles P-C4'-P energy: -17.218 tors. eta vs tors. theta energy: -36.695 Dist. restrs. and SS energy: 5.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -485.613812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.613812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.754223 (E_RNA) where: Base-Base interactions energy: -368.028 where: short stacking energy: -137.738 Base-Backbone interact. energy: -0.055 local terms energy: -118.671377 where: bonds (distance) C4'-P energy: -18.790 bonds (distance) P-C4' energy: -22.637 flat angles C4'-P-C4' energy: -25.824 flat angles P-C4'-P energy: -17.842 tors. eta vs tors. theta energy: -33.578 Dist. restrs. and SS energy: 1.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -608.472911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.472911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.611917 (E_RNA) where: Base-Base interactions energy: -454.713 where: short stacking energy: -174.248 Base-Backbone interact. energy: -0.002 local terms energy: -153.958785 where: bonds (distance) C4'-P energy: -26.642 bonds (distance) P-C4' energy: -18.023 flat angles C4'-P-C4' energy: -32.891 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: -52.901 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -595.630848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.630848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.801086 (E_RNA) where: Base-Base interactions energy: -439.953 where: short stacking energy: -166.937 Base-Backbone interact. energy: -0.125 local terms energy: -155.722449 where: bonds (distance) C4'-P energy: -24.143 bonds (distance) P-C4' energy: -28.412 flat angles C4'-P-C4' energy: -31.774 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -49.315 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: 5 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -588.905504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.905504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.678378 (E_RNA) where: Base-Base interactions energy: -427.697 where: short stacking energy: -165.457 Base-Backbone interact. energy: -0.002 local terms energy: -162.197516 where: bonds (distance) C4'-P energy: -18.986 bonds (distance) P-C4' energy: -31.575 flat angles C4'-P-C4' energy: -33.798 flat angles P-C4'-P energy: -26.132 tors. eta vs tors. theta energy: -51.706 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -585.545743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.545743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.771066 (E_RNA) where: Base-Base interactions energy: -425.098 where: short stacking energy: -159.290 Base-Backbone interact. energy: -0.280 local terms energy: -160.393420 where: bonds (distance) C4'-P energy: -31.197 bonds (distance) P-C4' energy: -17.924 flat angles C4'-P-C4' energy: -36.840 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: -51.252 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: 182 Temperature: 1.100000 Total energy: -573.125049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.125049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.452236 (E_RNA) where: Base-Base interactions energy: -410.130 where: short stacking energy: -153.674 Base-Backbone interact. energy: -0.002 local terms energy: -163.320689 where: bonds (distance) C4'-P energy: -27.881 bonds (distance) P-C4' energy: -29.216 flat angles C4'-P-C4' energy: -33.384 flat angles P-C4'-P energy: -26.863 tors. eta vs tors. theta energy: -45.976 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -545.072155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.072155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.197943 (E_RNA) where: Base-Base interactions energy: -410.273 where: short stacking energy: -146.658 Base-Backbone interact. energy: -0.084 local terms energy: -135.840468 where: bonds (distance) C4'-P energy: -19.693 bonds (distance) P-C4' energy: -22.186 flat angles C4'-P-C4' energy: -30.665 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: -39.245 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -516.589741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.589741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.264254 (E_RNA) where: Base-Base interactions energy: -383.629 where: short stacking energy: -139.080 Base-Backbone interact. energy: 0.837 local terms energy: -135.473091 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -19.112 flat angles C4'-P-C4' energy: -32.090 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -35.011 Dist. restrs. and SS energy: 1.675 (S_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: 182 Temperature: 1.250000 Total energy: -511.792805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.792805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.131352 (E_RNA) where: Base-Base interactions energy: -372.219 where: short stacking energy: -131.345 Base-Backbone interact. energy: 0.286 local terms energy: -141.199218 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -28.938 flat angles C4'-P-C4' energy: -31.515 flat angles P-C4'-P energy: -23.073 tors. eta vs tors. theta energy: -36.030 Dist. restrs. and SS energy: 1.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -481.488459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.488459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.857119 (E_RNA) where: Base-Base interactions energy: -365.846 where: short stacking energy: -130.386 Base-Backbone interact. energy: 5.263 local terms energy: -122.518711 where: bonds (distance) C4'-P energy: -18.451 bonds (distance) P-C4' energy: -32.274 flat angles C4'-P-C4' energy: -27.441 flat angles P-C4'-P energy: -13.415 tors. eta vs tors. theta energy: -30.938 Dist. restrs. and SS energy: 1.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -487.005896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.005896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.922196 (E_RNA) where: Base-Base interactions energy: -370.790 where: short stacking energy: -138.102 Base-Backbone interact. energy: -0.033 local terms energy: -119.099078 where: bonds (distance) C4'-P energy: -20.396 bonds (distance) P-C4' energy: -15.604 flat angles C4'-P-C4' energy: -28.013 flat angles P-C4'-P energy: -15.985 tors. eta vs tors. theta energy: -39.101 Dist. restrs. and SS energy: 2.916 (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: 3 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -601.526964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.526964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.640777 (E_RNA) where: Base-Base interactions energy: -432.633 where: short stacking energy: -166.514 Base-Backbone interact. energy: -0.006 local terms energy: -169.001975 where: bonds (distance) C4'-P energy: -31.754 bonds (distance) P-C4' energy: -32.746 flat angles C4'-P-C4' energy: -32.986 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -50.529 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -595.776516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.776516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.844769 (E_RNA) where: Base-Base interactions energy: -429.996 where: short stacking energy: -160.734 Base-Backbone interact. energy: -0.001 local terms energy: -165.847707 where: bonds (distance) C4'-P energy: -27.042 bonds (distance) P-C4' energy: -27.640 flat angles C4'-P-C4' energy: -34.222 flat angles P-C4'-P energy: -25.277 tors. eta vs tors. theta energy: -51.667 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -593.139262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.139262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.260775 (E_RNA) where: Base-Base interactions energy: -432.266 where: short stacking energy: -165.937 Base-Backbone interact. energy: -0.000 local terms energy: -160.994445 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -32.406 flat angles C4'-P-C4' energy: -31.436 flat angles P-C4'-P energy: -25.191 tors. eta vs tors. theta energy: -46.463 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -577.469824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.469824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.678685 (E_RNA) where: Base-Base interactions energy: -421.734 where: short stacking energy: -156.701 Base-Backbone interact. energy: -0.513 local terms energy: -155.432371 where: bonds (distance) C4'-P energy: -26.288 bonds (distance) P-C4' energy: -29.280 flat angles C4'-P-C4' energy: -33.548 flat angles P-C4'-P energy: -18.099 tors. eta vs tors. theta energy: -48.217 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: 8 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -569.768645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.768645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.091254 (E_RNA) where: Base-Base interactions energy: -416.203 where: short stacking energy: -157.554 Base-Backbone interact. energy: -0.002 local terms energy: -153.885814 where: bonds (distance) C4'-P energy: -25.219 bonds (distance) P-C4' energy: -26.733 flat angles C4'-P-C4' energy: -31.920 flat angles P-C4'-P energy: -19.207 tors. eta vs tors. theta energy: -50.807 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -542.537135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.537135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.034382 (E_RNA) where: Base-Base interactions energy: -406.581 where: short stacking energy: -150.347 Base-Backbone interact. energy: 0.316 local terms energy: -136.768940 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -18.554 flat angles C4'-P-C4' energy: -28.942 flat angles P-C4'-P energy: -21.569 tors. eta vs tors. theta energy: -42.988 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -506.492714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.492714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.129483 (E_RNA) where: Base-Base interactions energy: -390.274 where: short stacking energy: -134.539 Base-Backbone interact. energy: 2.619 local terms energy: -119.474834 where: bonds (distance) C4'-P energy: -18.229 bonds (distance) P-C4' energy: -17.145 flat angles C4'-P-C4' energy: -29.298 flat angles P-C4'-P energy: -15.729 tors. eta vs tors. theta energy: -39.074 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -495.186913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.186913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.216323 (E_RNA) where: Base-Base interactions energy: -363.441 where: short stacking energy: -132.390 Base-Backbone interact. energy: 0.273 local terms energy: -133.048531 where: bonds (distance) C4'-P energy: -22.883 bonds (distance) P-C4' energy: -31.217 flat angles C4'-P-C4' energy: -24.573 flat angles P-C4'-P energy: -17.924 tors. eta vs tors. theta energy: -36.451 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -490.350481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.350481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.439862 (E_RNA) where: Base-Base interactions energy: -361.736 where: short stacking energy: -130.517 Base-Backbone interact. energy: -0.143 local terms energy: -131.560537 where: bonds (distance) C4'-P energy: -23.017 bonds (distance) P-C4' energy: -27.917 flat angles C4'-P-C4' energy: -23.365 flat angles P-C4'-P energy: -17.786 tors. eta vs tors. theta energy: -39.475 Dist. restrs. and SS energy: 3.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -489.527153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.527153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.907147 (E_RNA) where: Base-Base interactions energy: -374.905 where: short stacking energy: -129.520 Base-Backbone interact. energy: -0.329 local terms energy: -114.673262 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -16.972 flat angles C4'-P-C4' energy: -22.728 flat angles P-C4'-P energy: -12.525 tors. eta vs tors. theta energy: -38.713 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: 1, replica: 5 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -602.920905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.920905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.973464 (E_RNA) where: Base-Base interactions energy: -441.757 where: short stacking energy: -166.908 Base-Backbone interact. energy: -0.008 local terms energy: -162.052712 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -32.914 flat angles C4'-P-C4' energy: -29.781 flat angles P-C4'-P energy: -25.779 tors. eta vs tors. theta energy: -47.375 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.844 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -600.378005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.378005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.651947 (E_RNA) where: Base-Base interactions energy: -434.830 where: short stacking energy: -167.414 Base-Backbone interact. energy: -0.002 local terms energy: -165.820477 where: bonds (distance) C4'-P energy: -31.048 bonds (distance) P-C4' energy: -25.193 flat angles C4'-P-C4' energy: -31.895 flat angles P-C4'-P energy: -26.573 tors. eta vs tors. theta energy: -51.111 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -588.097836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.097836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.397176 (E_RNA) where: Base-Base interactions energy: -426.460 where: short stacking energy: -162.271 Base-Backbone interact. energy: -0.042 local terms energy: -161.895367 where: bonds (distance) C4'-P energy: -29.928 bonds (distance) P-C4' energy: -29.325 flat angles C4'-P-C4' energy: -31.627 flat angles P-C4'-P energy: -21.569 tors. eta vs tors. theta energy: -49.446 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -594.148734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.148734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.319475 (E_RNA) where: Base-Base interactions energy: -430.619 where: short stacking energy: -163.243 Base-Backbone interact. energy: -0.002 local terms energy: -163.698514 where: bonds (distance) C4'-P energy: -30.769 bonds (distance) P-C4' energy: -29.007 flat angles C4'-P-C4' energy: -32.070 flat angles P-C4'-P energy: -26.565 tors. eta vs tors. theta energy: -45.287 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: 5, replica: 9 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -536.106996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.106996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.735976 (E_RNA) where: Base-Base interactions energy: -392.641 where: short stacking energy: -145.178 Base-Backbone interact. energy: 0.205 local terms energy: -144.299258 where: bonds (distance) C4'-P energy: -23.973 bonds (distance) P-C4' energy: -27.058 flat angles C4'-P-C4' energy: -32.519 flat angles P-C4'-P energy: -20.880 tors. eta vs tors. theta energy: -39.868 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: 184 Temperature: 1.150000 Total energy: -566.903816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.903816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.045427 (E_RNA) where: Base-Base interactions energy: -425.410 where: short stacking energy: -156.298 Base-Backbone interact. energy: -0.019 local terms energy: -141.616242 where: bonds (distance) C4'-P energy: -16.508 bonds (distance) P-C4' energy: -29.483 flat angles C4'-P-C4' energy: -26.927 flat angles P-C4'-P energy: -20.613 tors. eta vs tors. theta energy: -48.086 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -517.293214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.293214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.397054 (E_RNA) where: Base-Base interactions energy: -384.932 where: short stacking energy: -141.573 Base-Backbone interact. energy: 1.496 local terms energy: -134.961532 where: bonds (distance) C4'-P energy: -22.414 bonds (distance) P-C4' energy: -23.140 flat angles C4'-P-C4' energy: -30.356 flat angles P-C4'-P energy: -21.502 tors. eta vs tors. theta energy: -37.549 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -503.422414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.422414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.447668 (E_RNA) where: Base-Base interactions energy: -372.400 where: short stacking energy: -135.384 Base-Backbone interact. energy: -0.436 local terms energy: -134.612199 where: bonds (distance) C4'-P energy: -26.116 bonds (distance) P-C4' energy: -28.073 flat angles C4'-P-C4' energy: -21.275 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -36.508 Dist. restrs. and SS energy: 4.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -499.435169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.435169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.134984 (E_RNA) where: Base-Base interactions energy: -377.005 where: short stacking energy: -140.809 Base-Backbone interact. energy: 5.585 local terms energy: -128.714773 where: bonds (distance) C4'-P energy: -26.844 bonds (distance) P-C4' energy: -17.276 flat angles C4'-P-C4' energy: -26.938 flat angles P-C4'-P energy: -17.474 tors. eta vs tors. theta energy: -40.183 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -483.777764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.777764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.674813 (E_RNA) where: Base-Base interactions energy: -357.851 where: short stacking energy: -134.280 Base-Backbone interact. energy: -0.074 local terms energy: -127.749905 where: bonds (distance) C4'-P energy: -21.605 bonds (distance) P-C4' energy: -23.512 flat angles C4'-P-C4' energy: -24.959 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -36.268 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: 5 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -599.611486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.611486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.812973 (E_RNA) where: Base-Base interactions energy: -441.903 where: short stacking energy: -169.268 Base-Backbone interact. energy: -0.000 local terms energy: -157.909405 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -25.444 flat angles C4'-P-C4' energy: -33.160 flat angles P-C4'-P energy: -24.201 tors. eta vs tors. theta energy: -50.373 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -598.489145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.489145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.782629 (E_RNA) where: Base-Base interactions energy: -440.593 where: short stacking energy: -167.527 Base-Backbone interact. energy: 0.957 local terms energy: -159.146695 where: bonds (distance) C4'-P energy: -26.597 bonds (distance) P-C4' energy: -24.433 flat angles C4'-P-C4' energy: -31.906 flat angles P-C4'-P energy: -27.383 tors. eta vs tors. theta energy: -48.827 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -595.437051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.437051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.578554 (E_RNA) where: Base-Base interactions energy: -428.048 where: short stacking energy: -165.424 Base-Backbone interact. energy: -0.170 local terms energy: -167.360812 where: bonds (distance) C4'-P energy: -28.109 bonds (distance) P-C4' energy: -26.623 flat angles C4'-P-C4' energy: -34.182 flat angles P-C4'-P energy: -26.291 tors. eta vs tors. theta energy: -52.156 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: 185 Temperature: 1.050000 Total energy: -582.159927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.159927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.642515 (E_RNA) where: Base-Base interactions energy: -425.463 where: short stacking energy: -161.250 Base-Backbone interact. energy: -0.003 local terms energy: -157.176243 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -30.101 flat angles C4'-P-C4' energy: -27.711 flat angles P-C4'-P energy: -21.342 tors. eta vs tors. theta energy: -52.054 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: 9 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -547.109239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.109239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.963418 (E_RNA) where: Base-Base interactions energy: -412.080 where: short stacking energy: -152.445 Base-Backbone interact. energy: 1.828 local terms energy: -138.581639 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -28.409 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -16.947 tors. eta vs tors. theta energy: -38.428 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.871 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -565.952252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.952252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.426276 (E_RNA) where: Base-Base interactions energy: -422.735 where: short stacking energy: -158.863 Base-Backbone interact. energy: -0.012 local terms energy: -143.679292 where: bonds (distance) C4'-P energy: -21.884 bonds (distance) P-C4' energy: -18.812 flat angles C4'-P-C4' energy: -29.467 flat angles P-C4'-P energy: -26.374 tors. eta vs tors. theta energy: -47.143 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -510.657596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.657596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.212074 (E_RNA) where: Base-Base interactions energy: -375.746 where: short stacking energy: -136.948 Base-Backbone interact. energy: -0.004 local terms energy: -135.462405 where: bonds (distance) C4'-P energy: -27.189 bonds (distance) P-C4' energy: -20.497 flat angles C4'-P-C4' energy: -30.824 flat angles P-C4'-P energy: -20.769 tors. eta vs tors. theta energy: -36.183 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: 10 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -517.566487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.566487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.805556 (E_RNA) where: Base-Base interactions energy: -380.731 where: short stacking energy: -137.698 Base-Backbone interact. energy: -0.292 local terms energy: -137.782746 where: bonds (distance) C4'-P energy: -17.708 bonds (distance) P-C4' energy: -26.384 flat angles C4'-P-C4' energy: -31.984 flat angles P-C4'-P energy: -19.483 tors. eta vs tors. theta energy: -42.223 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -506.419608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.419608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.698721 (E_RNA) where: Base-Base interactions energy: -370.599 where: short stacking energy: -140.657 Base-Backbone interact. energy: -0.716 local terms energy: -140.383656 where: bonds (distance) C4'-P energy: -25.122 bonds (distance) P-C4' energy: -28.471 flat angles C4'-P-C4' energy: -31.315 flat angles P-C4'-P energy: -20.175 tors. eta vs tors. theta energy: -35.302 Dist. restrs. and SS energy: 5.279 (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: 7 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -489.145157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.145157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.849573 (E_RNA) where: Base-Base interactions energy: -357.084 where: short stacking energy: -133.306 Base-Backbone interact. energy: -0.720 local terms energy: -132.045303 where: bonds (distance) C4'-P energy: -26.319 bonds (distance) P-C4' energy: -27.698 flat angles C4'-P-C4' energy: -29.603 flat angles P-C4'-P energy: -11.182 tors. eta vs tors. theta energy: -37.243 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: 1, replica: 5 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -595.151174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.151174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.416981 (E_RNA) where: Base-Base interactions energy: -429.810 where: short stacking energy: -165.440 Base-Backbone interact. energy: -0.002 local terms energy: -165.879445 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -31.629 flat angles C4'-P-C4' energy: -31.836 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -52.614 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -586.950440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.950440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.221667 (E_RNA) where: Base-Base interactions energy: -424.184 where: short stacking energy: -160.148 Base-Backbone interact. energy: -0.000 local terms energy: -163.037093 where: bonds (distance) C4'-P energy: -25.832 bonds (distance) P-C4' energy: -32.745 flat angles C4'-P-C4' energy: -33.195 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: -48.286 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: 4 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -579.692533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.692533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.809549 (E_RNA) where: Base-Base interactions energy: -432.146 where: short stacking energy: -160.663 Base-Backbone interact. energy: -0.001 local terms energy: -147.662133 where: bonds (distance) C4'-P energy: -20.134 bonds (distance) P-C4' energy: -24.910 flat angles C4'-P-C4' energy: -30.702 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -48.263 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: 3 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -591.405833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.405833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.700466 (E_RNA) where: Base-Base interactions energy: -425.748 where: short stacking energy: -165.054 Base-Backbone interact. energy: -0.033 local terms energy: -165.965668 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -30.966 flat angles C4'-P-C4' energy: -33.489 flat angles P-C4'-P energy: -25.907 tors. eta vs tors. theta energy: -50.084 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -567.662479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.662479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.061121 (E_RNA) where: Base-Base interactions energy: -420.537 where: short stacking energy: -158.789 Base-Backbone interact. energy: -0.003 local terms energy: -147.520899 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -22.216 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -19.808 tors. eta vs tors. theta energy: -51.009 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -541.144814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.144814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.590600 (E_RNA) where: Base-Base interactions energy: -404.376 where: short stacking energy: -155.715 Base-Backbone interact. energy: 1.021 local terms energy: -139.907715 where: bonds (distance) C4'-P energy: -28.952 bonds (distance) P-C4' energy: -25.223 flat angles C4'-P-C4' energy: -32.277 flat angles P-C4'-P energy: -11.240 tors. eta vs tors. theta energy: -42.216 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.672 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -531.783343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.783343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.944552 (E_RNA) where: Base-Base interactions energy: -390.745 where: short stacking energy: -145.412 Base-Backbone interact. energy: 0.246 local terms energy: -143.445711 where: bonds (distance) C4'-P energy: -22.333 bonds (distance) P-C4' energy: -28.756 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -20.340 tors. eta vs tors. theta energy: -41.487 Dist. restrs. and SS energy: 2.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -499.699666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.699666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.199609 (E_RNA) where: Base-Base interactions energy: -365.798 where: short stacking energy: -129.252 Base-Backbone interact. energy: 0.824 local terms energy: -137.225196 where: bonds (distance) C4'-P energy: -22.122 bonds (distance) P-C4' energy: -25.202 flat angles C4'-P-C4' energy: -30.450 flat angles P-C4'-P energy: -18.364 tors. eta vs tors. theta energy: -41.087 Dist. restrs. and SS energy: 2.500 (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: 6 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -489.751751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.751751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.738224 (E_RNA) where: Base-Base interactions energy: -350.457 where: short stacking energy: -129.581 Base-Backbone interact. energy: -1.000 local terms energy: -142.281092 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -26.730 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -38.580 Dist. restrs. and SS energy: 3.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -465.501494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.501494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.109497 (E_RNA) where: Base-Base interactions energy: -345.396 where: short stacking energy: -126.931 Base-Backbone interact. energy: -0.161 local terms energy: -122.552617 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -22.972 flat angles C4'-P-C4' energy: -24.077 flat angles P-C4'-P energy: -16.836 tors. eta vs tors. theta energy: -34.002 Dist. restrs. and SS energy: 2.608 (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: 5 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -607.645815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.645815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.772916 (E_RNA) where: Base-Base interactions energy: -448.448 where: short stacking energy: -169.741 Base-Backbone interact. energy: -0.000 local terms energy: -162.255486 where: bonds (distance) C4'-P energy: -28.299 bonds (distance) P-C4' energy: -31.040 flat angles C4'-P-C4' energy: -29.960 flat angles P-C4'-P energy: -23.289 tors. eta vs tors. theta energy: -49.668 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.930 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -599.222954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.222954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.365414 (E_RNA) where: Base-Base interactions energy: -436.550 where: short stacking energy: -168.162 Base-Backbone interact. energy: -0.001 local terms energy: -162.815313 where: bonds (distance) C4'-P energy: -25.486 bonds (distance) P-C4' energy: -32.273 flat angles C4'-P-C4' energy: -34.169 flat angles P-C4'-P energy: -22.145 tors. eta vs tors. theta energy: -48.742 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -583.071812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.071812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.217976 (E_RNA) where: Base-Base interactions energy: -422.883 where: short stacking energy: -156.127 Base-Backbone interact. energy: -0.002 local terms energy: -160.333042 where: bonds (distance) C4'-P energy: -28.583 bonds (distance) P-C4' energy: -28.120 flat angles C4'-P-C4' energy: -31.820 flat angles P-C4'-P energy: -24.584 tors. eta vs tors. theta energy: -47.225 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: 8 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -577.074712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.074712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.478875 (E_RNA) where: Base-Base interactions energy: -421.157 where: short stacking energy: -155.764 Base-Backbone interact. energy: -0.211 local terms energy: -156.111235 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -26.669 flat angles P-C4'-P energy: -23.836 tors. eta vs tors. theta energy: -50.188 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: 5, replica: 3 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -586.655501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.655501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.853284 (E_RNA) where: Base-Base interactions energy: -429.680 where: short stacking energy: -161.002 Base-Backbone interact. energy: -0.004 local terms energy: -157.169693 where: bonds (distance) C4'-P energy: -31.252 bonds (distance) P-C4' energy: -25.249 flat angles C4'-P-C4' energy: -30.851 flat angles P-C4'-P energy: -18.893 tors. eta vs tors. theta energy: -50.924 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -524.731657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.731657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.973792 (E_RNA) where: Base-Base interactions energy: -398.252 where: short stacking energy: -145.062 Base-Backbone interact. energy: 3.106 local terms energy: -130.576312 where: bonds (distance) C4'-P energy: -14.328 bonds (distance) P-C4' energy: -25.371 flat angles C4'-P-C4' energy: -26.342 flat angles P-C4'-P energy: -24.136 tors. eta vs tors. theta energy: -40.399 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.748 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -537.799883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.799883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.165675 (E_RNA) where: Base-Base interactions energy: -408.076 where: short stacking energy: -147.277 Base-Backbone interact. energy: 2.373 local terms energy: -132.462292 where: bonds (distance) C4'-P energy: -21.698 bonds (distance) P-C4' energy: -29.906 flat angles C4'-P-C4' energy: -29.288 flat angles P-C4'-P energy: -11.826 tors. eta vs tors. theta energy: -39.744 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: 6 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -491.714047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.714047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.085490 (E_RNA) where: Base-Base interactions energy: -368.623 where: short stacking energy: -141.103 Base-Backbone interact. energy: -1.344 local terms energy: -124.118079 where: bonds (distance) C4'-P energy: -24.285 bonds (distance) P-C4' energy: -13.073 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -18.653 tors. eta vs tors. theta energy: -36.567 Dist. restrs. and SS energy: 2.371 (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: 1 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -502.971311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.971311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.193977 (E_RNA) where: Base-Base interactions energy: -369.634 where: short stacking energy: -132.849 Base-Backbone interact. energy: -0.148 local terms energy: -134.411970 where: bonds (distance) C4'-P energy: -20.212 bonds (distance) P-C4' energy: -29.184 flat angles C4'-P-C4' energy: -25.266 flat angles P-C4'-P energy: -22.663 tors. eta vs tors. theta energy: -37.088 Dist. restrs. and SS energy: 1.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -474.502595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.502595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.892129 (E_RNA) where: Base-Base interactions energy: -362.322 where: short stacking energy: -134.029 Base-Backbone interact. energy: 0.259 local terms energy: -114.828536 where: bonds (distance) C4'-P energy: -16.501 bonds (distance) P-C4' energy: -22.051 flat angles C4'-P-C4' energy: -28.646 flat angles P-C4'-P energy: -14.838 tors. eta vs tors. theta energy: -32.792 Dist. restrs. and SS energy: 2.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -598.601530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.601530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.810386 (E_RNA) where: Base-Base interactions energy: -437.703 where: short stacking energy: -162.796 Base-Backbone interact. energy: -0.000 local terms energy: -161.107475 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -27.371 flat angles C4'-P-C4' energy: -32.471 flat angles P-C4'-P energy: -24.955 tors. eta vs tors. theta energy: -49.471 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: 188 Temperature: 0.950000 Total energy: -588.519873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.519873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.609250 (E_RNA) where: Base-Base interactions energy: -433.163 where: short stacking energy: -167.013 Base-Backbone interact. energy: -0.001 local terms energy: -156.146847 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -30.833 flat angles C4'-P-C4' energy: -29.117 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -47.727 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.701 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -593.279649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.279649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.329186 (E_RNA) where: Base-Base interactions energy: -433.570 where: short stacking energy: -161.350 Base-Backbone interact. energy: -0.490 local terms energy: -159.269084 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -26.131 flat angles C4'-P-C4' energy: -31.624 flat angles P-C4'-P energy: -24.086 tors. eta vs tors. theta energy: -51.789 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -578.941933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.941933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.323842 (E_RNA) where: Base-Base interactions energy: -428.037 where: short stacking energy: -163.276 Base-Backbone interact. energy: -0.179 local terms energy: -151.108419 where: bonds (distance) C4'-P energy: -26.178 bonds (distance) P-C4' energy: -22.504 flat angles C4'-P-C4' energy: -33.053 flat angles P-C4'-P energy: -20.925 tors. eta vs tors. theta energy: -48.448 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: 3 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -584.397370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.397370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.619001 (E_RNA) where: Base-Base interactions energy: -426.033 where: short stacking energy: -163.208 Base-Backbone interact. energy: -0.003 local terms energy: -158.582525 where: bonds (distance) C4'-P energy: -21.456 bonds (distance) P-C4' energy: -29.371 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -25.018 tors. eta vs tors. theta energy: -49.743 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: 9 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -534.896165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.896165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.584668 (E_RNA) where: Base-Base interactions energy: -400.798 where: short stacking energy: -145.468 Base-Backbone interact. energy: 1.833 local terms energy: -136.732885 where: bonds (distance) C4'-P energy: -22.205 bonds (distance) P-C4' energy: -17.632 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -24.245 tors. eta vs tors. theta energy: -41.179 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -537.789064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.789064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.974990 (E_RNA) where: Base-Base interactions energy: -398.635 where: short stacking energy: -149.362 Base-Backbone interact. energy: -0.027 local terms energy: -139.313239 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -25.024 flat angles C4'-P-C4' energy: -30.013 flat angles P-C4'-P energy: -20.676 tors. eta vs tors. theta energy: -38.186 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: 6 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -498.367431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.367431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.152652 (E_RNA) where: Base-Base interactions energy: -368.652 where: short stacking energy: -136.395 Base-Backbone interact. energy: -0.240 local terms energy: -133.260307 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -27.873 flat angles C4'-P-C4' energy: -27.138 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -34.968 Dist. restrs. and SS energy: 3.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -494.967334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.967334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.425982 (E_RNA) where: Base-Base interactions energy: -375.942 where: short stacking energy: -134.930 Base-Backbone interact. energy: 1.811 local terms energy: -121.295375 where: bonds (distance) C4'-P energy: -21.689 bonds (distance) P-C4' energy: -23.203 flat angles C4'-P-C4' energy: -25.112 flat angles P-C4'-P energy: -16.958 tors. eta vs tors. theta energy: -34.334 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: 10, replica: 7 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -492.983719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.983719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.583033 (E_RNA) where: Base-Base interactions energy: -365.493 where: short stacking energy: -138.082 Base-Backbone interact. energy: -1.174 local terms energy: -128.916025 where: bonds (distance) C4'-P energy: -20.732 bonds (distance) P-C4' energy: -22.643 flat angles C4'-P-C4' energy: -28.068 flat angles P-C4'-P energy: -25.610 tors. eta vs tors. theta energy: -31.863 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: 4 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -607.001180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.001180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.104872 (E_RNA) where: Base-Base interactions energy: -440.887 where: short stacking energy: -165.007 Base-Backbone interact. energy: -0.123 local terms energy: -166.095504 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -31.376 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -28.256 tors. eta vs tors. theta energy: -50.583 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: 189 Temperature: 0.950000 Total energy: -596.072858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.072858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.581074 (E_RNA) where: Base-Base interactions energy: -438.197 where: short stacking energy: -169.160 Base-Backbone interact. energy: -0.122 local terms energy: -158.262139 where: bonds (distance) C4'-P energy: -22.279 bonds (distance) P-C4' energy: -26.856 flat angles C4'-P-C4' energy: -33.585 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -51.755 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -581.204179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.204179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.365124 (E_RNA) where: Base-Base interactions energy: -422.641 where: short stacking energy: -158.650 Base-Backbone interact. energy: -0.122 local terms energy: -159.514473 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -26.289 flat angles C4'-P-C4' energy: -35.515 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: -49.431 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.912 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -572.558811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.558811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.906202 (E_RNA) where: Base-Base interactions energy: -417.815 where: short stacking energy: -160.072 Base-Backbone interact. energy: -0.157 local terms energy: -155.530377 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -28.794 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -49.514 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.596 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -578.886711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.886711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.039014 (E_RNA) where: Base-Base interactions energy: -428.184 where: short stacking energy: -165.210 Base-Backbone interact. energy: -0.045 local terms energy: -150.809875 where: bonds (distance) C4'-P energy: -22.783 bonds (distance) P-C4' energy: -28.634 flat angles C4'-P-C4' energy: -30.247 flat angles P-C4'-P energy: -18.915 tors. eta vs tors. theta energy: -50.232 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: 10 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -532.671663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.671663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.537220 (E_RNA) where: Base-Base interactions energy: -394.862 where: short stacking energy: -148.122 Base-Backbone interact. energy: -0.048 local terms energy: -139.411525 where: bonds (distance) C4'-P energy: -16.097 bonds (distance) P-C4' energy: -29.055 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: -41.059 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.784 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -532.702207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.702207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.972721 (E_RNA) where: Base-Base interactions energy: -391.443 where: short stacking energy: -145.741 Base-Backbone interact. energy: 0.447 local terms energy: -141.976563 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -24.018 flat angles C4'-P-C4' energy: -33.266 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: -40.201 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: 6 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -497.213964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.213964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.160690 (E_RNA) where: Base-Base interactions energy: -370.695 where: short stacking energy: -141.438 Base-Backbone interact. energy: -0.260 local terms energy: -131.205056 where: bonds (distance) C4'-P energy: -20.190 bonds (distance) P-C4' energy: -30.707 flat angles C4'-P-C4' energy: -26.461 flat angles P-C4'-P energy: -17.109 tors. eta vs tors. theta energy: -36.738 Dist. restrs. and SS energy: 4.947 (S_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: 189 Temperature: 1.300000 Total energy: -502.477817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.477817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.199765 (E_RNA) where: Base-Base interactions energy: -367.787 where: short stacking energy: -139.576 Base-Backbone interact. energy: -0.798 local terms energy: -137.614712 where: bonds (distance) C4'-P energy: -27.766 bonds (distance) P-C4' energy: -24.132 flat angles C4'-P-C4' energy: -29.309 flat angles P-C4'-P energy: -19.419 tors. eta vs tors. theta energy: -36.988 Dist. restrs. and SS energy: 3.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -487.549133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.549133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.378707 (E_RNA) where: Base-Base interactions energy: -361.394 where: short stacking energy: -129.119 Base-Backbone interact. energy: -0.261 local terms energy: -127.723519 where: bonds (distance) C4'-P energy: -22.265 bonds (distance) P-C4' energy: -21.491 flat angles C4'-P-C4' energy: -26.842 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -36.807 Dist. restrs. and SS energy: 1.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -601.626627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.626627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.907607 (E_RNA) where: Base-Base interactions energy: -437.836 where: short stacking energy: -165.883 Base-Backbone interact. energy: -0.001 local terms energy: -164.070976 where: bonds (distance) C4'-P energy: -26.854 bonds (distance) P-C4' energy: -30.157 flat angles C4'-P-C4' energy: -32.254 flat angles P-C4'-P energy: -26.030 tors. eta vs tors. theta energy: -48.777 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: 8 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -604.526258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.526258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.826138 (E_RNA) where: Base-Base interactions energy: -438.667 where: short stacking energy: -167.408 Base-Backbone interact. energy: -0.486 local terms energy: -165.672988 where: bonds (distance) C4'-P energy: -26.684 bonds (distance) P-C4' energy: -31.846 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -25.843 tors. eta vs tors. theta energy: -49.670 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: 5 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -590.442134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.442134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.511586 (E_RNA) where: Base-Base interactions energy: -434.394 where: short stacking energy: -161.779 Base-Backbone interact. energy: -0.005 local terms energy: -157.070020 where: bonds (distance) C4'-P energy: -33.087 bonds (distance) P-C4' energy: -22.966 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -19.597 tors. eta vs tors. theta energy: -50.555 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.957 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -584.436075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.436075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.587813 (E_RNA) where: Base-Base interactions energy: -431.385 where: short stacking energy: -162.468 Base-Backbone interact. energy: -0.023 local terms energy: -156.640728 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -29.523 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -49.457 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.461 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -573.604872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.604872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.385371 (E_RNA) where: Base-Base interactions energy: -426.913 where: short stacking energy: -164.863 Base-Backbone interact. energy: -0.126 local terms energy: -147.347134 where: bonds (distance) C4'-P energy: -25.229 bonds (distance) P-C4' energy: -23.214 flat angles C4'-P-C4' energy: -29.819 flat angles P-C4'-P energy: -22.954 tors. eta vs tors. theta energy: -46.131 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -542.837328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.837328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.954361 (E_RNA) where: Base-Base interactions energy: -407.799 where: short stacking energy: -153.625 Base-Backbone interact. energy: -0.141 local terms energy: -135.027448 where: bonds (distance) C4'-P energy: -19.021 bonds (distance) P-C4' energy: -31.919 flat angles C4'-P-C4' energy: -28.298 flat angles P-C4'-P energy: -17.134 tors. eta vs tors. theta energy: -38.655 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -538.239982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.239982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.680313 (E_RNA) where: Base-Base interactions energy: -391.852 where: short stacking energy: -139.733 Base-Backbone interact. energy: -0.447 local terms energy: -146.380680 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -27.567 flat angles C4'-P-C4' energy: -31.446 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -42.329 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: 6 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -495.224576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.224576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.445078 (E_RNA) where: Base-Base interactions energy: -365.240 where: short stacking energy: -132.166 Base-Backbone interact. energy: 0.004 local terms energy: -135.209423 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -29.867 flat angles C4'-P-C4' energy: -28.948 flat angles P-C4'-P energy: -17.190 tors. eta vs tors. theta energy: -37.818 Dist. restrs. and SS energy: 5.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -508.072746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.072746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.722187 (E_RNA) where: Base-Base interactions energy: -372.369 where: short stacking energy: -137.449 Base-Backbone interact. energy: 1.436 local terms energy: -139.789123 where: bonds (distance) C4'-P energy: -26.269 bonds (distance) P-C4' energy: -28.908 flat angles C4'-P-C4' energy: -28.059 flat angles P-C4'-P energy: -20.904 tors. eta vs tors. theta energy: -35.650 Dist. restrs. and SS energy: 2.649 (S_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: 190 Temperature: 1.350000 Total energy: -510.223168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.223168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.934071 (E_RNA) where: Base-Base interactions energy: -385.679 where: short stacking energy: -138.504 Base-Backbone interact. energy: 0.537 local terms energy: -127.060970 where: bonds (distance) C4'-P energy: -18.284 bonds (distance) P-C4' energy: -23.111 flat angles C4'-P-C4' energy: -29.564 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -36.322 Dist. restrs. and SS energy: 1.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -599.925679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.925679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.006828 (E_RNA) where: Base-Base interactions energy: -442.653 where: short stacking energy: -164.678 Base-Backbone interact. energy: -0.321 local terms energy: -157.032548 where: bonds (distance) C4'-P energy: -28.590 bonds (distance) P-C4' energy: -23.693 flat angles C4'-P-C4' energy: -31.644 flat angles P-C4'-P energy: -25.052 tors. eta vs tors. theta energy: -48.053 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -587.432191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.432191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.502026 (E_RNA) where: Base-Base interactions energy: -431.378 where: short stacking energy: -157.951 Base-Backbone interact. energy: -0.002 local terms energy: -156.122124 where: bonds (distance) C4'-P energy: -24.685 bonds (distance) P-C4' energy: -27.217 flat angles C4'-P-C4' energy: -29.328 flat angles P-C4'-P energy: -25.786 tors. eta vs tors. theta energy: -49.105 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: 8 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -584.845078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.845078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.023883 (E_RNA) where: Base-Base interactions energy: -426.939 where: short stacking energy: -160.606 Base-Backbone interact. energy: -0.001 local terms energy: -158.083944 where: bonds (distance) C4'-P energy: -31.142 bonds (distance) P-C4' energy: -29.932 flat angles C4'-P-C4' energy: -26.128 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: -48.714 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: 191 Temperature: 1.050000 Total energy: -577.458849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.458849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.627058 (E_RNA) where: Base-Base interactions energy: -428.750 where: short stacking energy: -160.665 Base-Backbone interact. energy: -0.003 local terms energy: -148.873794 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -19.812 flat angles C4'-P-C4' energy: -32.333 flat angles P-C4'-P energy: -20.489 tors. eta vs tors. theta energy: -49.501 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -569.921323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.921323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.170845 (E_RNA) where: Base-Base interactions energy: -411.751 where: short stacking energy: -157.518 Base-Backbone interact. energy: -0.026 local terms energy: -158.474800 where: bonds (distance) C4'-P energy: -24.764 bonds (distance) P-C4' energy: -26.700 flat angles C4'-P-C4' energy: -32.516 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -50.674 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -529.322000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.322000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.720757 (E_RNA) where: Base-Base interactions energy: -395.537 where: short stacking energy: -147.180 Base-Backbone interact. energy: -0.036 local terms energy: -134.148255 where: bonds (distance) C4'-P energy: -27.107 bonds (distance) P-C4' energy: -21.886 flat angles C4'-P-C4' energy: -28.231 flat angles P-C4'-P energy: -17.358 tors. eta vs tors. theta energy: -39.566 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -531.608184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.608184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.827969 (E_RNA) where: Base-Base interactions energy: -388.760 where: short stacking energy: -145.038 Base-Backbone interact. energy: 0.156 local terms energy: -144.223766 where: bonds (distance) C4'-P energy: -27.987 bonds (distance) P-C4' energy: -26.882 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -17.686 tors. eta vs tors. theta energy: -40.062 Dist. restrs. and SS energy: 1.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -511.509809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.509809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.204606 (E_RNA) where: Base-Base interactions energy: -375.793 where: short stacking energy: -138.703 Base-Backbone interact. energy: -0.750 local terms energy: -136.661485 where: bonds (distance) C4'-P energy: -19.912 bonds (distance) P-C4' energy: -25.243 flat angles C4'-P-C4' energy: -31.216 flat angles P-C4'-P energy: -22.328 tors. eta vs tors. theta energy: -37.963 Dist. restrs. and SS energy: 1.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -494.929905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.929905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.487931 (E_RNA) where: Base-Base interactions energy: -370.256 where: short stacking energy: -132.301 Base-Backbone interact. energy: -0.342 local terms energy: -124.889553 where: bonds (distance) C4'-P energy: -14.470 bonds (distance) P-C4' energy: -25.333 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -18.069 tors. eta vs tors. theta energy: -37.936 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -487.892605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.892605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.579336 (E_RNA) where: Base-Base interactions energy: -370.972 where: short stacking energy: -145.917 Base-Backbone interact. energy: 0.034 local terms energy: -121.872109 where: bonds (distance) C4'-P energy: -22.818 bonds (distance) P-C4' energy: -16.324 flat angles C4'-P-C4' energy: -27.612 flat angles P-C4'-P energy: -19.149 tors. eta vs tors. theta energy: -35.970 Dist. restrs. and SS energy: 2.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.231 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -598.637772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.637772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.103456 (E_RNA) where: Base-Base interactions energy: -433.686 where: short stacking energy: -164.522 Base-Backbone interact. energy: -0.002 local terms energy: -165.415643 where: bonds (distance) C4'-P energy: -28.375 bonds (distance) P-C4' energy: -28.893 flat angles C4'-P-C4' energy: -31.066 flat angles P-C4'-P energy: -26.637 tors. eta vs tors. theta energy: -50.445 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -602.841778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.841778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.106668 (E_RNA) where: Base-Base interactions energy: -436.099 where: short stacking energy: -172.149 Base-Backbone interact. energy: -0.156 local terms energy: -166.851778 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -30.348 flat angles C4'-P-C4' energy: -33.224 flat angles P-C4'-P energy: -25.061 tors. eta vs tors. theta energy: -50.544 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -588.811842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.811842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.067994 (E_RNA) where: Base-Base interactions energy: -426.796 where: short stacking energy: -165.145 Base-Backbone interact. energy: -0.051 local terms energy: -162.220803 where: bonds (distance) C4'-P energy: -24.963 bonds (distance) P-C4' energy: -29.413 flat angles C4'-P-C4' energy: -34.560 flat angles P-C4'-P energy: -25.824 tors. eta vs tors. theta energy: -47.460 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -600.159539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.159539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.258769 (E_RNA) where: Base-Base interactions energy: -432.805 where: short stacking energy: -165.674 Base-Backbone interact. energy: -0.001 local terms energy: -167.452210 where: bonds (distance) C4'-P energy: -28.725 bonds (distance) P-C4' energy: -28.019 flat angles C4'-P-C4' energy: -33.559 flat angles P-C4'-P energy: -27.037 tors. eta vs tors. theta energy: -50.112 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: 3 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -579.942081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.942081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.405280 (E_RNA) where: Base-Base interactions energy: -430.630 where: short stacking energy: -163.913 Base-Backbone interact. energy: -0.031 local terms energy: -149.745126 where: bonds (distance) C4'-P energy: -19.497 bonds (distance) P-C4' energy: -26.596 flat angles C4'-P-C4' energy: -32.411 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -48.123 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: 10 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -540.201126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.201126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.020759 (E_RNA) where: Base-Base interactions energy: -403.804 where: short stacking energy: -146.738 Base-Backbone interact. energy: -0.057 local terms energy: -138.977432 where: bonds (distance) C4'-P energy: -24.639 bonds (distance) P-C4' energy: -28.524 flat angles C4'-P-C4' energy: -28.182 flat angles P-C4'-P energy: -17.194 tors. eta vs tors. theta energy: -40.439 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.818 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -530.933961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.933961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.900063 (E_RNA) where: Base-Base interactions energy: -407.826 where: short stacking energy: -151.929 Base-Backbone interact. energy: 0.900 local terms energy: -124.974084 where: bonds (distance) C4'-P energy: -21.251 bonds (distance) P-C4' energy: -17.709 flat angles C4'-P-C4' energy: -27.876 flat angles P-C4'-P energy: -19.475 tors. eta vs tors. theta energy: -38.663 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: 7 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -507.086285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.086285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.969643 (E_RNA) where: Base-Base interactions energy: -376.569 where: short stacking energy: -142.242 Base-Backbone interact. energy: -0.041 local terms energy: -133.632406 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -25.291 flat angles C4'-P-C4' energy: -28.482 flat angles P-C4'-P energy: -19.789 tors. eta vs tors. theta energy: -36.352 Dist. restrs. and SS energy: 2.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -471.557877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.557877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.432049 (E_RNA) where: Base-Base interactions energy: -353.976 where: short stacking energy: -123.124 Base-Backbone interact. energy: 0.418 local terms energy: -123.850283 where: bonds (distance) C4'-P energy: -9.501 bonds (distance) P-C4' energy: -31.829 flat angles C4'-P-C4' energy: -25.893 flat angles P-C4'-P energy: -22.902 tors. eta vs tors. theta energy: -33.725 Dist. restrs. and SS energy: 3.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.976 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -492.520606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.520606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.902898 (E_RNA) where: Base-Base interactions energy: -372.981 where: short stacking energy: -140.866 Base-Backbone interact. energy: 0.695 local terms energy: -124.616619 where: bonds (distance) C4'-P energy: -21.849 bonds (distance) P-C4' energy: -24.371 flat angles C4'-P-C4' energy: -25.584 flat angles P-C4'-P energy: -14.705 tors. eta vs tors. theta energy: -38.107 Dist. restrs. and SS energy: 4.382 (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: 193 Temperature: 0.900000 Total energy: -603.068119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.068119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.137498 (E_RNA) where: Base-Base interactions energy: -442.798 where: short stacking energy: -166.556 Base-Backbone interact. energy: -0.001 local terms energy: -160.338886 where: bonds (distance) C4'-P energy: -25.442 bonds (distance) P-C4' energy: -26.253 flat angles C4'-P-C4' energy: -32.102 flat angles P-C4'-P energy: -25.388 tors. eta vs tors. theta energy: -51.154 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -599.823608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.823608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.264306 (E_RNA) where: Base-Base interactions energy: -444.102 where: short stacking energy: -168.041 Base-Backbone interact. energy: -0.001 local terms energy: -156.160846 where: bonds (distance) C4'-P energy: -21.850 bonds (distance) P-C4' energy: -27.033 flat angles C4'-P-C4' energy: -32.169 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: -53.099 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: 3, replica: 2 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -584.109145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.109145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.449974 (E_RNA) where: Base-Base interactions energy: -423.825 where: short stacking energy: -158.571 Base-Backbone interact. energy: -0.012 local terms energy: -160.612699 where: bonds (distance) C4'-P energy: -28.800 bonds (distance) P-C4' energy: -29.297 flat angles C4'-P-C4' energy: -30.285 flat angles P-C4'-P energy: -23.738 tors. eta vs tors. theta energy: -48.492 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -578.989090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.989090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.182964 (E_RNA) where: Base-Base interactions energy: -419.779 where: short stacking energy: -161.471 Base-Backbone interact. energy: -0.002 local terms energy: -159.401432 where: bonds (distance) C4'-P energy: -32.172 bonds (distance) P-C4' energy: -25.294 flat angles C4'-P-C4' energy: -28.267 flat angles P-C4'-P energy: -25.257 tors. eta vs tors. theta energy: -48.411 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: 193 Temperature: 1.100000 Total energy: -575.847328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.847328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.134727 (E_RNA) where: Base-Base interactions energy: -417.373 where: short stacking energy: -157.040 Base-Backbone interact. energy: -0.001 local terms energy: -159.128528 where: bonds (distance) C4'-P energy: -27.344 bonds (distance) P-C4' energy: -30.095 flat angles C4'-P-C4' energy: -29.254 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -49.047 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -547.117556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.117556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.395783 (E_RNA) where: Base-Base interactions energy: -415.835 where: short stacking energy: -156.711 Base-Backbone interact. energy: -0.168 local terms energy: -131.393205 where: bonds (distance) C4'-P energy: -18.813 bonds (distance) P-C4' energy: -17.913 flat angles C4'-P-C4' energy: -34.072 flat angles P-C4'-P energy: -17.353 tors. eta vs tors. theta energy: -43.244 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: 7, replica: 9 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -529.583829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.583829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.142658 (E_RNA) where: Base-Base interactions energy: -405.321 where: short stacking energy: -152.063 Base-Backbone interact. energy: -0.201 local terms energy: -126.559445 where: bonds (distance) C4'-P energy: -18.945 bonds (distance) P-C4' energy: -21.283 flat angles C4'-P-C4' energy: -31.117 flat angles P-C4'-P energy: -15.078 tors. eta vs tors. theta energy: -40.136 Dist. restrs. and SS energy: 1.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.938 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -493.800105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.800105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.330106 (E_RNA) where: Base-Base interactions energy: -375.959 where: short stacking energy: -140.586 Base-Backbone interact. energy: 0.362 local terms energy: -121.078221 where: bonds (distance) C4'-P energy: -14.509 bonds (distance) P-C4' energy: -21.548 flat angles C4'-P-C4' energy: -27.685 flat angles P-C4'-P energy: -21.518 tors. eta vs tors. theta energy: -35.819 Dist. restrs. and SS energy: 2.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -487.800725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.800725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.564810 (E_RNA) where: Base-Base interactions energy: -362.406 where: short stacking energy: -121.869 Base-Backbone interact. energy: 0.607 local terms energy: -128.568040 where: bonds (distance) C4'-P energy: -21.067 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -31.955 flat angles P-C4'-P energy: -15.094 tors. eta vs tors. theta energy: -35.849 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.802 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -482.412865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.412865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.729410 (E_RNA) where: Base-Base interactions energy: -364.540 where: short stacking energy: -134.410 Base-Backbone interact. energy: 0.226 local terms energy: -121.416099 where: bonds (distance) C4'-P energy: -18.902 bonds (distance) P-C4' energy: -20.494 flat angles C4'-P-C4' energy: -27.794 flat angles P-C4'-P energy: -17.848 tors. eta vs tors. theta energy: -36.378 Dist. restrs. and SS energy: 3.317 (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: 4 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -600.942645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.942645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.057084 (E_RNA) where: Base-Base interactions energy: -443.473 where: short stacking energy: -168.896 Base-Backbone interact. energy: -0.588 local terms energy: -156.995435 where: bonds (distance) C4'-P energy: -29.024 bonds (distance) P-C4' energy: -24.569 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -48.501 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -596.676375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.676375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.827461 (E_RNA) where: Base-Base interactions energy: -435.172 where: short stacking energy: -165.206 Base-Backbone interact. energy: -0.001 local terms energy: -161.654614 where: bonds (distance) C4'-P energy: -21.900 bonds (distance) P-C4' energy: -34.355 flat angles C4'-P-C4' energy: -28.888 flat angles P-C4'-P energy: -24.826 tors. eta vs tors. theta energy: -51.685 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: 8 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -593.916357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.916357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.092617 (E_RNA) where: Base-Base interactions energy: -435.547 where: short stacking energy: -167.137 Base-Backbone interact. energy: -0.002 local terms energy: -158.543358 where: bonds (distance) C4'-P energy: -27.953 bonds (distance) P-C4' energy: -32.797 flat angles C4'-P-C4' energy: -25.806 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -50.700 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: 2 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -582.005457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.005457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.826847 (E_RNA) where: Base-Base interactions energy: -430.578 where: short stacking energy: -164.757 Base-Backbone interact. energy: -0.014 local terms energy: -152.235366 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -28.569 flat angles C4'-P-C4' energy: -31.324 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -46.800 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -549.535854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.535854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.303414 (E_RNA) where: Base-Base interactions energy: -410.111 where: short stacking energy: -160.529 Base-Backbone interact. energy: -0.025 local terms energy: -141.249913 where: bonds (distance) C4'-P energy: -22.060 bonds (distance) P-C4' energy: -28.709 flat angles C4'-P-C4' energy: -28.179 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -40.745 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.083 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -559.764965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.764965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.278058 (E_RNA) where: Base-Base interactions energy: -410.879 where: short stacking energy: -155.808 Base-Backbone interact. energy: -0.187 local terms energy: -149.212149 where: bonds (distance) C4'-P energy: -27.663 bonds (distance) P-C4' energy: -28.119 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -16.197 tors. eta vs tors. theta energy: -46.855 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -508.786858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.786858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.093915 (E_RNA) where: Base-Base interactions energy: -379.499 where: short stacking energy: -140.692 Base-Backbone interact. energy: 1.102 local terms energy: -131.760138 where: bonds (distance) C4'-P energy: -20.675 bonds (distance) P-C4' energy: -21.783 flat angles C4'-P-C4' energy: -33.407 flat angles P-C4'-P energy: -19.798 tors. eta vs tors. theta energy: -36.097 Dist. restrs. and SS energy: 1.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -506.225441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.225441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.104334 (E_RNA) where: Base-Base interactions energy: -386.095 where: short stacking energy: -142.542 Base-Backbone interact. energy: 0.339 local terms energy: -122.858277 where: bonds (distance) C4'-P energy: -15.061 bonds (distance) P-C4' energy: -24.113 flat angles C4'-P-C4' energy: -24.182 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: -39.357 Dist. restrs. and SS energy: 1.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.510 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -482.889508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.889508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.920666 (E_RNA) where: Base-Base interactions energy: -361.580 where: short stacking energy: -123.607 Base-Backbone interact. energy: 0.578 local terms energy: -122.918996 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -21.323 flat angles C4'-P-C4' energy: -30.029 flat angles P-C4'-P energy: -11.775 tors. eta vs tors. theta energy: -34.117 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -470.177816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.177816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.939502 (E_RNA) where: Base-Base interactions energy: -349.430 where: short stacking energy: -130.785 Base-Backbone interact. energy: -0.219 local terms energy: -125.039435 where: bonds (distance) C4'-P energy: -20.648 bonds (distance) P-C4' energy: -28.952 flat angles C4'-P-C4' energy: -22.472 flat angles P-C4'-P energy: -20.005 tors. eta vs tors. theta energy: -32.963 Dist. restrs. and SS energy: 3.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.749 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -598.248069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.248069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.478162 (E_RNA) where: Base-Base interactions energy: -437.647 where: short stacking energy: -164.966 Base-Backbone interact. energy: -0.002 local terms energy: -160.829676 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -26.656 flat angles C4'-P-C4' energy: -29.747 flat angles P-C4'-P energy: -25.590 tors. eta vs tors. theta energy: -51.733 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: 8 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -600.129589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.129589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.549530 (E_RNA) where: Base-Base interactions energy: -440.384 where: short stacking energy: -166.120 Base-Backbone interact. energy: -0.001 local terms energy: -160.165241 where: bonds (distance) C4'-P energy: -24.953 bonds (distance) P-C4' energy: -29.334 flat angles C4'-P-C4' energy: -33.348 flat angles P-C4'-P energy: -21.445 tors. eta vs tors. theta energy: -51.086 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: 5 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -593.010711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.010711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.263708 (E_RNA) where: Base-Base interactions energy: -435.135 where: short stacking energy: -161.392 Base-Backbone interact. energy: -0.123 local terms energy: -158.006081 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -27.664 flat angles C4'-P-C4' energy: -32.036 flat angles P-C4'-P energy: -23.182 tors. eta vs tors. theta energy: -49.696 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: 2 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -576.103149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.103149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.666966 (E_RNA) where: Base-Base interactions energy: -424.398 where: short stacking energy: -161.430 Base-Backbone interact. energy: -0.001 local terms energy: -152.268324 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -30.143 flat angles C4'-P-C4' energy: -31.307 flat angles P-C4'-P energy: -20.856 tors. eta vs tors. theta energy: -46.547 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -556.264783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.264783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.502525 (E_RNA) where: Base-Base interactions energy: -419.996 where: short stacking energy: -157.510 Base-Backbone interact. energy: -0.079 local terms energy: -136.426906 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -21.423 flat angles C4'-P-C4' energy: -25.180 flat angles P-C4'-P energy: -24.828 tors. eta vs tors. theta energy: -42.227 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: 3 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -553.862084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.862084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.214612 (E_RNA) where: Base-Base interactions energy: -410.504 where: short stacking energy: -158.876 Base-Backbone interact. energy: -0.386 local terms energy: -143.324722 where: bonds (distance) C4'-P energy: -29.149 bonds (distance) P-C4' energy: -19.305 flat angles C4'-P-C4' energy: -26.296 flat angles P-C4'-P energy: -23.812 tors. eta vs tors. theta energy: -44.763 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -516.958810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.958810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.125174 (E_RNA) where: Base-Base interactions energy: -376.693 where: short stacking energy: -139.945 Base-Backbone interact. energy: 2.994 local terms energy: -144.426305 where: bonds (distance) C4'-P energy: -26.506 bonds (distance) P-C4' energy: -26.391 flat angles C4'-P-C4' energy: -31.105 flat angles P-C4'-P energy: -20.594 tors. eta vs tors. theta energy: -39.831 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -495.712329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.712329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.416321 (E_RNA) where: Base-Base interactions energy: -367.351 where: short stacking energy: -133.410 Base-Backbone interact. energy: 1.202 local terms energy: -130.267449 where: bonds (distance) C4'-P energy: -22.536 bonds (distance) P-C4' energy: -26.579 flat angles C4'-P-C4' energy: -27.021 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -32.806 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: 9 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -509.129580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.129580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.928184 (E_RNA) where: Base-Base interactions energy: -379.860 where: short stacking energy: -139.216 Base-Backbone interact. energy: -0.049 local terms energy: -130.019112 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -23.573 flat angles C4'-P-C4' energy: -30.431 flat angles P-C4'-P energy: -15.333 tors. eta vs tors. theta energy: -38.045 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: 10, replica: 1 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -463.385179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.385179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.721631 (E_RNA) where: Base-Base interactions energy: -342.793 where: short stacking energy: -127.076 Base-Backbone interact. energy: -1.122 local terms energy: -125.988852 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -16.595 flat angles C4'-P-C4' energy: -26.383 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -36.610 Dist. restrs. and SS energy: 6.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -604.637472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.637472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.808932 (E_RNA) where: Base-Base interactions energy: -441.185 where: short stacking energy: -166.437 Base-Backbone interact. energy: -0.156 local terms energy: -163.467660 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -30.952 flat angles C4'-P-C4' energy: -32.775 flat angles P-C4'-P energy: -25.205 tors. eta vs tors. theta energy: -48.326 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: 4 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -603.509612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.509612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.778992 (E_RNA) where: Base-Base interactions energy: -437.730 where: short stacking energy: -166.435 Base-Backbone interact. energy: -0.042 local terms energy: -166.006715 where: bonds (distance) C4'-P energy: -31.637 bonds (distance) P-C4' energy: -29.914 flat angles C4'-P-C4' energy: -32.401 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -48.268 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -589.861006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.861006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.060468 (E_RNA) where: Base-Base interactions energy: -429.095 where: short stacking energy: -159.094 Base-Backbone interact. energy: -0.330 local terms energy: -160.635294 where: bonds (distance) C4'-P energy: -22.223 bonds (distance) P-C4' energy: -31.672 flat angles C4'-P-C4' energy: -33.367 flat angles P-C4'-P energy: -23.793 tors. eta vs tors. theta energy: -49.581 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: 196 Temperature: 1.050000 Total energy: -585.674189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.674189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.083866 (E_RNA) where: Base-Base interactions energy: -427.092 where: short stacking energy: -164.583 Base-Backbone interact. energy: -0.001 local terms energy: -158.991399 where: bonds (distance) C4'-P energy: -27.407 bonds (distance) P-C4' energy: -23.876 flat angles C4'-P-C4' energy: -30.867 flat angles P-C4'-P energy: -25.891 tors. eta vs tors. theta energy: -50.950 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -556.964020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.964020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.454148 (E_RNA) where: Base-Base interactions energy: -417.500 where: short stacking energy: -162.821 Base-Backbone interact. energy: 0.193 local terms energy: -140.226963 where: bonds (distance) C4'-P energy: -19.169 bonds (distance) P-C4' energy: -24.039 flat angles C4'-P-C4' energy: -32.915 flat angles P-C4'-P energy: -15.090 tors. eta vs tors. theta energy: -49.014 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -533.666032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.666032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.878830 (E_RNA) where: Base-Base interactions energy: -402.975 where: short stacking energy: -150.110 Base-Backbone interact. energy: 1.016 local terms energy: -132.920134 where: bonds (distance) C4'-P energy: -23.388 bonds (distance) P-C4' energy: -16.171 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -40.473 Dist. restrs. and SS energy: 1.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -507.977379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.977379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.452922 (E_RNA) where: Base-Base interactions energy: -387.827 where: short stacking energy: -137.641 Base-Backbone interact. energy: 3.325 local terms energy: -123.950688 where: bonds (distance) C4'-P energy: -19.780 bonds (distance) P-C4' energy: -24.718 flat angles C4'-P-C4' energy: -27.407 flat angles P-C4'-P energy: -16.234 tors. eta vs tors. theta energy: -35.812 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: 7 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -493.395587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.395587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.191921 (E_RNA) where: Base-Base interactions energy: -357.623 where: short stacking energy: -128.609 Base-Backbone interact. energy: -0.226 local terms energy: -137.499077 where: bonds (distance) C4'-P energy: -25.739 bonds (distance) P-C4' energy: -28.117 flat angles C4'-P-C4' energy: -27.085 flat angles P-C4'-P energy: -21.347 tors. eta vs tors. theta energy: -35.211 Dist. restrs. and SS energy: 1.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -511.017008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.017008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.887392 (E_RNA) where: Base-Base interactions energy: -384.520 where: short stacking energy: -134.497 Base-Backbone interact. energy: 0.867 local terms energy: -129.959212 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -25.131 flat angles C4'-P-C4' energy: -26.537 flat angles P-C4'-P energy: -17.954 tors. eta vs tors. theta energy: -38.640 Dist. restrs. and SS energy: 1.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.725 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -459.946609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.946609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.266778 (E_RNA) where: Base-Base interactions energy: -344.780 where: short stacking energy: -128.916 Base-Backbone interact. energy: 1.634 local terms energy: -123.120720 where: bonds (distance) C4'-P energy: -16.601 bonds (distance) P-C4' energy: -26.530 flat angles C4'-P-C4' energy: -29.548 flat angles P-C4'-P energy: -17.952 tors. eta vs tors. theta energy: -32.489 Dist. restrs. and SS energy: 6.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -601.877214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.877214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.036600 (E_RNA) where: Base-Base interactions energy: -435.530 where: short stacking energy: -163.832 Base-Backbone interact. energy: -0.000 local terms energy: -166.506507 where: bonds (distance) C4'-P energy: -28.219 bonds (distance) P-C4' energy: -28.665 flat angles C4'-P-C4' energy: -35.312 flat angles P-C4'-P energy: -24.230 tors. eta vs tors. theta energy: -50.081 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: 2 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -597.487439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.487439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.868244 (E_RNA) where: Base-Base interactions energy: -428.774 where: short stacking energy: -163.559 Base-Backbone interact. energy: -0.001 local terms energy: -169.092935 where: bonds (distance) C4'-P energy: -28.654 bonds (distance) P-C4' energy: -30.715 flat angles C4'-P-C4' energy: -35.067 flat angles P-C4'-P energy: -25.127 tors. eta vs tors. theta energy: -49.530 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -589.898878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.898878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.141144 (E_RNA) where: Base-Base interactions energy: -429.830 where: short stacking energy: -157.118 Base-Backbone interact. energy: 1.838 local terms energy: -162.149014 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -33.195 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -24.002 tors. eta vs tors. theta energy: -49.186 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: 197 Temperature: 1.050000 Total energy: -583.725545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.725545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.048013 (E_RNA) where: Base-Base interactions energy: -421.282 where: short stacking energy: -157.513 Base-Backbone interact. energy: -0.004 local terms energy: -162.762141 where: bonds (distance) C4'-P energy: -29.233 bonds (distance) P-C4' energy: -25.235 flat angles C4'-P-C4' energy: -31.662 flat angles P-C4'-P energy: -27.397 tors. eta vs tors. theta energy: -49.236 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: 3 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -563.825777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.825777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.243886 (E_RNA) where: Base-Base interactions energy: -414.013 where: short stacking energy: -153.947 Base-Backbone interact. energy: -0.022 local terms energy: -150.209055 where: bonds (distance) C4'-P energy: -25.565 bonds (distance) P-C4' energy: -28.575 flat angles C4'-P-C4' energy: -27.268 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -48.307 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -543.920151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.920151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.165677 (E_RNA) where: Base-Base interactions energy: -400.760 where: short stacking energy: -148.232 Base-Backbone interact. energy: 0.070 local terms energy: -143.778906 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -24.817 flat angles C4'-P-C4' energy: -29.993 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -41.548 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -519.125073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.125073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.189545 (E_RNA) where: Base-Base interactions energy: -395.597 where: short stacking energy: -150.105 Base-Backbone interact. energy: 0.065 local terms energy: -124.657728 where: bonds (distance) C4'-P energy: -14.498 bonds (distance) P-C4' energy: -27.859 flat angles C4'-P-C4' energy: -27.359 flat angles P-C4'-P energy: -15.865 tors. eta vs tors. theta energy: -39.077 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: 8, replica: 7 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -502.912910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.912910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.300839 (E_RNA) where: Base-Base interactions energy: -379.350 where: short stacking energy: -145.874 Base-Backbone interact. energy: -1.270 local terms energy: -124.681449 where: bonds (distance) C4'-P energy: -20.202 bonds (distance) P-C4' energy: -28.646 flat angles C4'-P-C4' energy: -23.317 flat angles P-C4'-P energy: -15.641 tors. eta vs tors. theta energy: -36.876 Dist. restrs. and SS energy: 2.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -498.512069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.512069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.778479 (E_RNA) where: Base-Base interactions energy: -397.060 where: short stacking energy: -144.195 Base-Backbone interact. energy: 2.279 local terms energy: -103.998236 where: bonds (distance) C4'-P energy: -9.681 bonds (distance) P-C4' energy: -19.774 flat angles C4'-P-C4' energy: -22.893 flat angles P-C4'-P energy: -14.615 tors. eta vs tors. theta energy: -37.034 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: 1 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -454.641419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.641419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.758606 (E_RNA) where: Base-Base interactions energy: -351.225 where: short stacking energy: -130.125 Base-Backbone interact. energy: -0.614 local terms energy: -116.569905 where: bonds (distance) C4'-P energy: -18.943 bonds (distance) P-C4' energy: -20.309 flat angles C4'-P-C4' energy: -27.777 flat angles P-C4'-P energy: -13.424 tors. eta vs tors. theta energy: -36.116 Dist. restrs. and SS energy: 8.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.650 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -607.863898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.863898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.001706 (E_RNA) where: Base-Base interactions energy: -445.732 where: short stacking energy: -170.610 Base-Backbone interact. energy: -0.521 local terms energy: -161.748916 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -28.514 flat angles C4'-P-C4' energy: -32.645 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -50.676 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: 8 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -586.922824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.922824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.052085 (E_RNA) where: Base-Base interactions energy: -431.883 where: short stacking energy: -160.288 Base-Backbone interact. energy: -0.043 local terms energy: -155.126715 where: bonds (distance) C4'-P energy: -25.126 bonds (distance) P-C4' energy: -26.407 flat angles C4'-P-C4' energy: -33.520 flat angles P-C4'-P energy: -22.071 tors. eta vs tors. theta energy: -48.002 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -593.935141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.935141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.069714 (E_RNA) where: Base-Base interactions energy: -430.816 where: short stacking energy: -161.754 Base-Backbone interact. energy: -0.007 local terms energy: -163.247246 where: bonds (distance) C4'-P energy: -30.552 bonds (distance) P-C4' energy: -31.107 flat angles C4'-P-C4' energy: -30.624 flat angles P-C4'-P energy: -20.839 tors. eta vs tors. theta energy: -50.126 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: 198 Temperature: 1.050000 Total energy: -589.959541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.959541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.377472 (E_RNA) where: Base-Base interactions energy: -432.827 where: short stacking energy: -164.493 Base-Backbone interact. energy: -0.016 local terms energy: -157.534926 where: bonds (distance) C4'-P energy: -22.205 bonds (distance) P-C4' energy: -32.243 flat angles C4'-P-C4' energy: -30.384 flat angles P-C4'-P energy: -24.997 tors. eta vs tors. theta energy: -47.707 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: 5, replica: 10 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -547.387295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.387295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.617285 (E_RNA) where: Base-Base interactions energy: -404.165 where: short stacking energy: -152.571 Base-Backbone interact. energy: -0.241 local terms energy: -144.206642 where: bonds (distance) C4'-P energy: -20.567 bonds (distance) P-C4' energy: -27.364 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -43.953 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.995 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -563.946629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.946629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.228180 (E_RNA) where: Base-Base interactions energy: -419.759 where: short stacking energy: -156.913 Base-Backbone interact. energy: -0.322 local terms energy: -144.146973 where: bonds (distance) C4'-P energy: -24.808 bonds (distance) P-C4' energy: -25.751 flat angles C4'-P-C4' energy: -28.194 flat angles P-C4'-P energy: -15.340 tors. eta vs tors. theta energy: -50.054 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -523.867691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.867691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.871041 (E_RNA) where: Base-Base interactions energy: -377.527 where: short stacking energy: -141.301 Base-Backbone interact. energy: -0.115 local terms energy: -148.228442 where: bonds (distance) C4'-P energy: -17.374 bonds (distance) P-C4' energy: -34.117 flat angles C4'-P-C4' energy: -32.496 flat angles P-C4'-P energy: -24.515 tors. eta vs tors. theta energy: -39.727 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: 8, replica: 6 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -510.994930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.994930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.005275 (E_RNA) where: Base-Base interactions energy: -370.406 where: short stacking energy: -141.864 Base-Backbone interact. energy: 0.660 local terms energy: -142.260007 where: bonds (distance) C4'-P energy: -27.861 bonds (distance) P-C4' energy: -29.285 flat angles C4'-P-C4' energy: -29.619 flat angles P-C4'-P energy: -17.653 tors. eta vs tors. theta energy: -37.843 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -521.051227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.051227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.207492 (E_RNA) where: Base-Base interactions energy: -381.652 where: short stacking energy: -141.922 Base-Backbone interact. energy: -0.074 local terms energy: -140.481446 where: bonds (distance) C4'-P energy: -27.287 bonds (distance) P-C4' energy: -22.062 flat angles C4'-P-C4' energy: -26.890 flat angles P-C4'-P energy: -22.170 tors. eta vs tors. theta energy: -42.073 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: 1 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -481.211135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.211135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.759545 (E_RNA) where: Base-Base interactions energy: -372.684 where: short stacking energy: -140.244 Base-Backbone interact. energy: 0.721 local terms energy: -114.103222 where: bonds (distance) C4'-P energy: -17.528 bonds (distance) P-C4' energy: -17.628 flat angles C4'-P-C4' energy: -23.348 flat angles P-C4'-P energy: -17.225 tors. eta vs tors. theta energy: -38.374 Dist. restrs. and SS energy: 1.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.307 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -612.684806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.684806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.023817 (E_RNA) where: Base-Base interactions energy: -450.637 where: short stacking energy: -171.831 Base-Backbone interact. energy: -0.002 local terms energy: -162.384660 where: bonds (distance) C4'-P energy: -27.890 bonds (distance) P-C4' energy: -30.328 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -50.102 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -592.045194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.045194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.117131 (E_RNA) where: Base-Base interactions energy: -430.306 where: short stacking energy: -159.997 Base-Backbone interact. energy: -0.102 local terms energy: -161.708859 where: bonds (distance) C4'-P energy: -28.807 bonds (distance) P-C4' energy: -27.206 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -24.743 tors. eta vs tors. theta energy: -50.020 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -588.421658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.421658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.799248 (E_RNA) where: Base-Base interactions energy: -423.298 where: short stacking energy: -165.629 Base-Backbone interact. energy: -0.023 local terms energy: -165.477964 where: bonds (distance) C4'-P energy: -23.757 bonds (distance) P-C4' energy: -29.589 flat angles C4'-P-C4' energy: -37.196 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: -50.847 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -558.680515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.680515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.945421 (E_RNA) where: Base-Base interactions energy: -418.000 where: short stacking energy: -157.387 Base-Backbone interact. energy: -0.035 local terms energy: -140.909645 where: bonds (distance) C4'-P energy: -18.934 bonds (distance) P-C4' energy: -28.399 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -20.756 tors. eta vs tors. theta energy: -42.419 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: 199 Temperature: 1.100000 Total energy: -583.301835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.301835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.757317 (E_RNA) where: Base-Base interactions energy: -425.606 where: short stacking energy: -165.282 Base-Backbone interact. energy: -0.001 local terms energy: -158.150630 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -29.500 flat angles C4'-P-C4' energy: -32.091 flat angles P-C4'-P energy: -20.299 tors. eta vs tors. theta energy: -50.795 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -567.200545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.200545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.498118 (E_RNA) where: Base-Base interactions energy: -413.009 where: short stacking energy: -157.858 Base-Backbone interact. energy: -0.004 local terms energy: -154.484835 where: bonds (distance) C4'-P energy: -23.526 bonds (distance) P-C4' energy: -27.993 flat angles C4'-P-C4' energy: -30.694 flat angles P-C4'-P energy: -23.479 tors. eta vs tors. theta energy: -48.793 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -512.109903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.109903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.502221 (E_RNA) where: Base-Base interactions energy: -373.245 where: short stacking energy: -136.113 Base-Backbone interact. energy: -0.012 local terms energy: -140.245937 where: bonds (distance) C4'-P energy: -25.269 bonds (distance) P-C4' energy: -25.339 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -36.887 Dist. restrs. and SS energy: 1.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -513.053677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.053677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.231480 (E_RNA) where: Base-Base interactions energy: -374.450 where: short stacking energy: -138.928 Base-Backbone interact. energy: -0.990 local terms energy: -138.791344 where: bonds (distance) C4'-P energy: -17.315 bonds (distance) P-C4' energy: -29.602 flat angles C4'-P-C4' energy: -29.662 flat angles P-C4'-P energy: -23.265 tors. eta vs tors. theta energy: -38.947 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -509.264878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.264878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.006793 (E_RNA) where: Base-Base interactions energy: -387.343 where: short stacking energy: -147.330 Base-Backbone interact. energy: 1.208 local terms energy: -124.871673 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -11.446 flat angles C4'-P-C4' energy: -28.959 flat angles P-C4'-P energy: -18.816 tors. eta vs tors. theta energy: -40.616 Dist. restrs. and SS energy: 1.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -495.616312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.616312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.654751 (E_RNA) where: Base-Base interactions energy: -375.643 where: short stacking energy: -138.320 Base-Backbone interact. energy: -0.317 local terms energy: -122.537335 where: bonds (distance) C4'-P energy: -19.859 bonds (distance) P-C4' energy: -23.566 flat angles C4'-P-C4' energy: -28.607 flat angles P-C4'-P energy: -11.106 tors. eta vs tors. theta energy: -39.400 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.843 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -597.390450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.390450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.431581 (E_RNA) where: Base-Base interactions energy: -443.209 where: short stacking energy: -170.497 Base-Backbone interact. energy: -0.001 local terms energy: -154.221219 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -23.952 flat angles C4'-P-C4' energy: -28.611 flat angles P-C4'-P energy: -26.519 tors. eta vs tors. theta energy: -48.859 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: 2, replica: 2 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -598.982806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.982806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.274812 (E_RNA) where: Base-Base interactions energy: -428.757 where: short stacking energy: -160.047 Base-Backbone interact. energy: -0.000 local terms energy: -170.517761 where: bonds (distance) C4'-P energy: -33.039 bonds (distance) P-C4' energy: -29.978 flat angles C4'-P-C4' energy: -31.604 flat angles P-C4'-P energy: -28.674 tors. eta vs tors. theta energy: -47.223 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: 5 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -587.593762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.593762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.798899 (E_RNA) where: Base-Base interactions energy: -427.554 where: short stacking energy: -161.382 Base-Backbone interact. energy: -0.007 local terms energy: -160.238246 where: bonds (distance) C4'-P energy: -24.200 bonds (distance) P-C4' energy: -27.003 flat angles C4'-P-C4' energy: -33.798 flat angles P-C4'-P energy: -24.836 tors. eta vs tors. theta energy: -50.401 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: 200 Temperature: 1.050000 Total energy: -563.664770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.664770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.680900 (E_RNA) where: Base-Base interactions energy: -408.943 where: short stacking energy: -152.117 Base-Backbone interact. energy: -0.100 local terms energy: -154.638625 where: bonds (distance) C4'-P energy: -26.985 bonds (distance) P-C4' energy: -30.377 flat angles C4'-P-C4' energy: -33.169 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -40.781 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -575.405795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.405795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.975455 (E_RNA) where: Base-Base interactions energy: -427.202 where: short stacking energy: -162.572 Base-Backbone interact. energy: -0.006 local terms energy: -148.767806 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -24.152 flat angles P-C4'-P energy: -27.287 tors. eta vs tors. theta energy: -47.642 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -568.366104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.366104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.776134 (E_RNA) where: Base-Base interactions energy: -417.300 where: short stacking energy: -159.151 Base-Backbone interact. energy: -0.281 local terms energy: -151.286066 where: bonds (distance) C4'-P energy: -21.560 bonds (distance) P-C4' energy: -27.107 flat angles C4'-P-C4' energy: -27.999 flat angles P-C4'-P energy: -24.556 tors. eta vs tors. theta energy: -50.064 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -513.526260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.526260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.162619 (E_RNA) where: Base-Base interactions energy: -383.895 where: short stacking energy: -138.954 Base-Backbone interact. energy: 0.457 local terms energy: -131.724144 where: bonds (distance) C4'-P energy: -21.396 bonds (distance) P-C4' energy: -22.782 flat angles C4'-P-C4' energy: -29.309 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -36.682 Dist. restrs. and SS energy: 1.636 (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: 9 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -520.990248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.990248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.763912 (E_RNA) where: Base-Base interactions energy: -382.633 where: short stacking energy: -138.974 Base-Backbone interact. energy: -0.198 local terms energy: -138.932299 where: bonds (distance) C4'-P energy: -17.509 bonds (distance) P-C4' energy: -31.835 flat angles C4'-P-C4' energy: -29.646 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: -38.950 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: 1 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -487.873476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.873476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.794884 (E_RNA) where: Base-Base interactions energy: -378.430 where: short stacking energy: -142.474 Base-Backbone interact. energy: 0.100 local terms energy: -116.813555 where: bonds (distance) C4'-P energy: -25.521 bonds (distance) P-C4' energy: -19.515 flat angles C4'-P-C4' energy: -18.362 flat angles P-C4'-P energy: -17.841 tors. eta vs tors. theta energy: -35.575 Dist. restrs. and SS energy: 5.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.349 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -509.574246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.574246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.621414 (E_RNA) where: Base-Base interactions energy: -386.319 where: short stacking energy: -131.564 Base-Backbone interact. energy: 0.132 local terms energy: -124.433991 where: bonds (distance) C4'-P energy: -25.039 bonds (distance) P-C4' energy: -20.001 flat angles C4'-P-C4' energy: -23.286 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -34.075 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -602.883653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.883653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.041952 (E_RNA) where: Base-Base interactions energy: -444.964 where: short stacking energy: -170.068 Base-Backbone interact. energy: -0.001 local terms energy: -158.077217 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -28.760 flat angles C4'-P-C4' energy: -29.983 flat angles P-C4'-P energy: -26.304 tors. eta vs tors. theta energy: -48.423 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: 2 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -602.750161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.750161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.981343 (E_RNA) where: Base-Base interactions energy: -437.334 where: short stacking energy: -160.495 Base-Backbone interact. energy: -0.000 local terms energy: -165.647299 where: bonds (distance) C4'-P energy: -28.843 bonds (distance) P-C4' energy: -27.226 flat angles C4'-P-C4' energy: -33.041 flat angles P-C4'-P energy: -27.251 tors. eta vs tors. theta energy: -49.287 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: 5 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -597.842813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.842813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.104284 (E_RNA) where: Base-Base interactions energy: -433.849 where: short stacking energy: -160.999 Base-Backbone interact. energy: -0.001 local terms energy: -164.254118 where: bonds (distance) C4'-P energy: -30.834 bonds (distance) P-C4' energy: -25.126 flat angles C4'-P-C4' energy: -29.844 flat angles P-C4'-P energy: -27.246 tors. eta vs tors. theta energy: -51.204 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -586.402607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.402607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.657836 (E_RNA) where: Base-Base interactions energy: -425.142 where: short stacking energy: -164.123 Base-Backbone interact. energy: -0.290 local terms energy: -161.239459 where: bonds (distance) C4'-P energy: -27.907 bonds (distance) P-C4' energy: -30.704 flat angles C4'-P-C4' energy: -28.909 flat angles P-C4'-P energy: -23.119 tors. eta vs tors. theta energy: -50.601 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -551.584936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.584936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.895392 (E_RNA) where: Base-Base interactions energy: -408.880 where: short stacking energy: -152.145 Base-Backbone interact. energy: -0.227 local terms energy: -143.011615 where: bonds (distance) C4'-P energy: -23.346 bonds (distance) P-C4' energy: -27.520 flat angles C4'-P-C4' energy: -31.715 flat angles P-C4'-P energy: -18.904 tors. eta vs tors. theta energy: -41.526 Dist. restrs. and SS energy: 0.310 (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: 4 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -582.562578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.562578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.728047 (E_RNA) where: Base-Base interactions energy: -432.134 where: short stacking energy: -164.380 Base-Backbone interact. energy: -0.001 local terms energy: -150.593077 where: bonds (distance) C4'-P energy: -22.446 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -31.517 flat angles P-C4'-P energy: -24.037 tors. eta vs tors. theta energy: -48.625 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: 7 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -511.069891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.069891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.513581 (E_RNA) where: Base-Base interactions energy: -376.028 where: short stacking energy: -135.524 Base-Backbone interact. energy: -0.382 local terms energy: -137.587942 where: bonds (distance) C4'-P energy: -24.093 bonds (distance) P-C4' energy: -30.815 flat angles C4'-P-C4' energy: -27.541 flat angles P-C4'-P energy: -16.623 tors. eta vs tors. theta energy: -38.517 Dist. restrs. and SS energy: 2.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.484 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -504.344378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.344378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.979225 (E_RNA) where: Base-Base interactions energy: -376.403 where: short stacking energy: -140.979 Base-Backbone interact. energy: 2.016 local terms energy: -130.592315 where: bonds (distance) C4'-P energy: -20.066 bonds (distance) P-C4' energy: -27.194 flat angles C4'-P-C4' energy: -31.021 flat angles P-C4'-P energy: -11.403 tors. eta vs tors. theta energy: -40.907 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -495.650105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.650105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.509562 (E_RNA) where: Base-Base interactions energy: -368.648 where: short stacking energy: -139.893 Base-Backbone interact. energy: 0.320 local terms energy: -130.158875 where: bonds (distance) C4'-P energy: -24.671 bonds (distance) P-C4' energy: -26.175 flat angles C4'-P-C4' energy: -27.270 flat angles P-C4'-P energy: -18.043 tors. eta vs tors. theta energy: -34.000 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.977 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -495.876565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.876565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.177153 (E_RNA) where: Base-Base interactions energy: -373.721 where: short stacking energy: -140.543 Base-Backbone interact. energy: 0.913 local terms energy: -128.369593 where: bonds (distance) C4'-P energy: -19.608 bonds (distance) P-C4' energy: -21.676 flat angles C4'-P-C4' energy: -30.386 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -35.836 Dist. restrs. and SS energy: 5.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -606.108958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.108958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.273283 (E_RNA) where: Base-Base interactions energy: -444.223 where: short stacking energy: -168.328 Base-Backbone interact. energy: -0.786 local terms energy: -161.264545 where: bonds (distance) C4'-P energy: -30.312 bonds (distance) P-C4' energy: -22.427 flat angles C4'-P-C4' energy: -35.403 flat angles P-C4'-P energy: -24.779 tors. eta vs tors. theta energy: -48.343 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: 8 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -601.066755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.066755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.196290 (E_RNA) where: Base-Base interactions energy: -437.391 where: short stacking energy: -162.584 Base-Backbone interact. energy: -0.001 local terms energy: -164.188862 where: bonds (distance) C4'-P energy: -29.095 bonds (distance) P-C4' energy: -28.294 flat angles C4'-P-C4' energy: -29.761 flat angles P-C4'-P energy: -28.607 tors. eta vs tors. theta energy: -48.430 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.384 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -595.083686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.083686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.588808 (E_RNA) where: Base-Base interactions energy: -438.028 where: short stacking energy: -164.447 Base-Backbone interact. energy: -0.157 local terms energy: -157.403554 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -25.199 flat angles C4'-P-C4' energy: -29.470 flat angles P-C4'-P energy: -25.573 tors. eta vs tors. theta energy: -52.446 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -592.020268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.020268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.314852 (E_RNA) where: Base-Base interactions energy: -430.404 where: short stacking energy: -163.836 Base-Backbone interact. energy: -0.000 local terms energy: -161.910303 where: bonds (distance) C4'-P energy: -27.268 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -26.315 tors. eta vs tors. theta energy: -50.483 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: 4 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -579.911103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.911103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.315423 (E_RNA) where: Base-Base interactions energy: -426.135 where: short stacking energy: -163.184 Base-Backbone interact. energy: -0.002 local terms energy: -154.178523 where: bonds (distance) C4'-P energy: -21.503 bonds (distance) P-C4' energy: -25.648 flat angles C4'-P-C4' energy: -33.350 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -50.513 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: 202 Temperature: 1.150000 Total energy: -542.733454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.733454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.343261 (E_RNA) where: Base-Base interactions energy: -401.497 where: short stacking energy: -155.905 Base-Backbone interact. energy: -0.096 local terms energy: -142.399280 where: bonds (distance) C4'-P energy: -26.277 bonds (distance) P-C4' energy: -23.031 flat angles C4'-P-C4' energy: -33.808 flat angles P-C4'-P energy: -19.079 tors. eta vs tors. theta energy: -40.206 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.649 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -520.779600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.779600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.288073 (E_RNA) where: Base-Base interactions energy: -395.579 where: short stacking energy: -144.311 Base-Backbone interact. energy: -0.082 local terms energy: -125.627459 where: bonds (distance) C4'-P energy: -25.292 bonds (distance) P-C4' energy: -13.890 flat angles C4'-P-C4' energy: -29.332 flat angles P-C4'-P energy: -20.411 tors. eta vs tors. theta energy: -36.703 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -496.337369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.337369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.573784 (E_RNA) where: Base-Base interactions energy: -364.111 where: short stacking energy: -129.269 Base-Backbone interact. energy: -0.053 local terms energy: -135.409835 where: bonds (distance) C4'-P energy: -27.446 bonds (distance) P-C4' energy: -28.778 flat angles C4'-P-C4' energy: -29.092 flat angles P-C4'-P energy: -12.892 tors. eta vs tors. theta energy: -37.202 Dist. restrs. and SS energy: 3.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -487.436066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.436066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.311640 (E_RNA) where: Base-Base interactions energy: -377.982 where: short stacking energy: -135.908 Base-Backbone interact. energy: 0.998 local terms energy: -113.328020 where: bonds (distance) C4'-P energy: -15.509 bonds (distance) P-C4' energy: -23.152 flat angles C4'-P-C4' energy: -24.799 flat angles P-C4'-P energy: -11.959 tors. eta vs tors. theta energy: -37.909 Dist. restrs. and SS energy: 2.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -472.079137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.079137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.468783 (E_RNA) where: Base-Base interactions energy: -340.633 where: short stacking energy: -127.188 Base-Backbone interact. energy: 0.372 local terms energy: -135.214206 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -30.372 flat angles C4'-P-C4' energy: -29.577 flat angles P-C4'-P energy: -13.390 tors. eta vs tors. theta energy: -35.239 Dist. restrs. and SS energy: 3.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -599.515593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.515593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.648519 (E_RNA) where: Base-Base interactions energy: -435.442 where: short stacking energy: -167.789 Base-Backbone interact. energy: -0.004 local terms energy: -164.202372 where: bonds (distance) C4'-P energy: -27.386 bonds (distance) P-C4' energy: -27.264 flat angles C4'-P-C4' energy: -34.710 flat angles P-C4'-P energy: -26.290 tors. eta vs tors. theta energy: -48.552 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -590.037684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.037684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.143713 (E_RNA) where: Base-Base interactions energy: -434.215 where: short stacking energy: -162.916 Base-Backbone interact. energy: -0.007 local terms energy: -155.921527 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -28.441 flat angles C4'-P-C4' energy: -27.858 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -50.657 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: 8 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -587.856354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.856354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.240221 (E_RNA) where: Base-Base interactions energy: -433.545 where: short stacking energy: -169.157 Base-Backbone interact. energy: -0.269 local terms energy: -154.426534 where: bonds (distance) C4'-P energy: -29.459 bonds (distance) P-C4' energy: -22.843 flat angles C4'-P-C4' energy: -27.254 flat angles P-C4'-P energy: -25.853 tors. eta vs tors. theta energy: -49.017 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -587.080647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.080647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.242366 (E_RNA) where: Base-Base interactions energy: -431.956 where: short stacking energy: -162.359 Base-Backbone interact. energy: -0.021 local terms energy: -155.265481 where: bonds (distance) C4'-P energy: -28.644 bonds (distance) P-C4' energy: -24.554 flat angles C4'-P-C4' energy: -29.383 flat angles P-C4'-P energy: -22.928 tors. eta vs tors. theta energy: -49.757 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -577.718562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.718562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.034567 (E_RNA) where: Base-Base interactions energy: -426.957 where: short stacking energy: -159.982 Base-Backbone interact. energy: -0.008 local terms energy: -151.226789 where: bonds (distance) C4'-P energy: -25.188 bonds (distance) P-C4' energy: -20.805 flat angles C4'-P-C4' energy: -33.020 flat angles P-C4'-P energy: -21.500 tors. eta vs tors. theta energy: -50.713 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -555.899708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.899708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.457166 (E_RNA) where: Base-Base interactions energy: -410.111 where: short stacking energy: -147.818 Base-Backbone interact. energy: 0.774 local terms energy: -147.796507 where: bonds (distance) C4'-P energy: -21.568 bonds (distance) P-C4' energy: -29.877 flat angles C4'-P-C4' energy: -32.912 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: -41.193 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.676 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -526.680477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.680477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.148310 (E_RNA) where: Base-Base interactions energy: -398.332 where: short stacking energy: -144.230 Base-Backbone interact. energy: 0.376 local terms energy: -129.191930 where: bonds (distance) C4'-P energy: -21.818 bonds (distance) P-C4' energy: -20.570 flat angles C4'-P-C4' energy: -27.856 flat angles P-C4'-P energy: -19.871 tors. eta vs tors. theta energy: -39.078 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: 6 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -486.068646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.068646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.851132 (E_RNA) where: Base-Base interactions energy: -357.868 where: short stacking energy: -130.938 Base-Backbone interact. energy: -0.683 local terms energy: -128.300554 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -26.743 flat angles C4'-P-C4' energy: -23.171 flat angles P-C4'-P energy: -19.542 tors. eta vs tors. theta energy: -34.685 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: 9, replica: 7 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -491.656379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.656379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.660856 (E_RNA) where: Base-Base interactions energy: -356.956 where: short stacking energy: -137.487 Base-Backbone interact. energy: -0.436 local terms energy: -137.269197 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -27.781 flat angles C4'-P-C4' energy: -25.173 flat angles P-C4'-P energy: -22.366 tors. eta vs tors. theta energy: -38.828 Dist. restrs. and SS energy: 3.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -472.441181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.441181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.964655 (E_RNA) where: Base-Base interactions energy: -356.521 where: short stacking energy: -131.786 Base-Backbone interact. energy: -0.317 local terms energy: -121.126650 where: bonds (distance) C4'-P energy: -21.308 bonds (distance) P-C4' energy: -21.375 flat angles C4'-P-C4' energy: -25.376 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -33.313 Dist. restrs. and SS energy: 5.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -603.911120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.911120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.098712 (E_RNA) where: Base-Base interactions energy: -448.698 where: short stacking energy: -172.368 Base-Backbone interact. energy: -0.001 local terms energy: -155.399653 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -24.534 flat angles C4'-P-C4' energy: -32.505 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: -49.763 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -600.610131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.610131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.822185 (E_RNA) where: Base-Base interactions energy: -437.853 where: short stacking energy: -165.877 Base-Backbone interact. energy: -0.000 local terms energy: -163.711462 where: bonds (distance) C4'-P energy: -27.556 bonds (distance) P-C4' energy: -30.720 flat angles C4'-P-C4' energy: -33.933 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -48.577 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.743 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -594.858225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.858225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.078406 (E_RNA) where: Base-Base interactions energy: -442.135 where: short stacking energy: -168.554 Base-Backbone interact. energy: -0.000 local terms energy: -152.943351 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -20.631 flat angles C4'-P-C4' energy: -33.430 flat angles P-C4'-P energy: -24.819 tors. eta vs tors. theta energy: -51.298 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -569.679215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.679215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.965962 (E_RNA) where: Base-Base interactions energy: -411.734 where: short stacking energy: -148.368 Base-Backbone interact. energy: -0.042 local terms energy: -158.189563 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -31.443 flat angles C4'-P-C4' energy: -30.473 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: -45.029 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: 5 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -578.949085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.949085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.656521 (E_RNA) where: Base-Base interactions energy: -419.611 where: short stacking energy: -160.989 Base-Backbone interact. energy: -0.001 local terms energy: -160.660491 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -28.605 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: -49.662 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.617 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -547.810976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.810976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.264612 (E_RNA) where: Base-Base interactions energy: -409.319 where: short stacking energy: -154.025 Base-Backbone interact. energy: -0.076 local terms energy: -138.870319 where: bonds (distance) C4'-P energy: -31.637 bonds (distance) P-C4' energy: -21.827 flat angles C4'-P-C4' energy: -30.001 flat angles P-C4'-P energy: -14.408 tors. eta vs tors. theta energy: -40.998 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -508.860857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.860857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.913051 (E_RNA) where: Base-Base interactions energy: -386.080 where: short stacking energy: -140.439 Base-Backbone interact. energy: 0.601 local terms energy: -125.433679 where: bonds (distance) C4'-P energy: -19.660 bonds (distance) P-C4' energy: -25.218 flat angles C4'-P-C4' energy: -24.077 flat angles P-C4'-P energy: -20.007 tors. eta vs tors. theta energy: -36.472 Dist. restrs. and SS energy: 2.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -529.258358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.258358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.852535 (E_RNA) where: Base-Base interactions energy: -395.642 where: short stacking energy: -148.356 Base-Backbone interact. energy: -0.010 local terms energy: -134.200299 where: bonds (distance) C4'-P energy: -17.032 bonds (distance) P-C4' energy: -21.424 flat angles C4'-P-C4' energy: -31.979 flat angles P-C4'-P energy: -24.277 tors. eta vs tors. theta energy: -39.488 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: 9, replica: 1 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -492.031707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.031707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.110472 (E_RNA) where: Base-Base interactions energy: -368.501 where: short stacking energy: -135.484 Base-Backbone interact. energy: 3.428 local terms energy: -128.261674 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -24.683 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -18.378 tors. eta vs tors. theta energy: -34.569 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -488.484424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.484424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.596224 (E_RNA) where: Base-Base interactions energy: -354.513 where: short stacking energy: -134.569 Base-Backbone interact. energy: -0.373 local terms energy: -135.710332 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -23.549 flat angles C4'-P-C4' energy: -30.563 flat angles P-C4'-P energy: -21.078 tors. eta vs tors. theta energy: -37.061 Dist. restrs. and SS energy: 2.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -611.228646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.228646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.520323 (E_RNA) where: Base-Base interactions energy: -438.415 where: short stacking energy: -168.540 Base-Backbone interact. energy: -0.844 local terms energy: -172.260423 where: bonds (distance) C4'-P energy: -29.423 bonds (distance) P-C4' energy: -29.479 flat angles C4'-P-C4' energy: -34.361 flat angles P-C4'-P energy: -25.908 tors. eta vs tors. theta energy: -53.089 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: 2 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -588.944493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.944493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.635481 (E_RNA) where: Base-Base interactions energy: -435.353 where: short stacking energy: -164.676 Base-Backbone interact. energy: -0.001 local terms energy: -154.281445 where: bonds (distance) C4'-P energy: -27.064 bonds (distance) P-C4' energy: -26.915 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -21.456 tors. eta vs tors. theta energy: -48.749 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: 3, replica: 8 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -582.573603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.573603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.619056 (E_RNA) where: Base-Base interactions energy: -422.071 where: short stacking energy: -159.930 Base-Backbone interact. energy: -0.001 local terms energy: -160.546818 where: bonds (distance) C4'-P energy: -28.018 bonds (distance) P-C4' energy: -29.186 flat angles C4'-P-C4' energy: -29.568 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -51.109 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -576.718585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.718585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.233599 (E_RNA) where: Base-Base interactions energy: -424.518 where: short stacking energy: -159.067 Base-Backbone interact. energy: -0.387 local terms energy: -155.764683 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -22.504 flat angles C4'-P-C4' energy: -32.432 flat angles P-C4'-P energy: -26.292 tors. eta vs tors. theta energy: -50.124 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.436 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -562.912683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.912683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.208394 (E_RNA) where: Base-Base interactions energy: -416.083 where: short stacking energy: -151.269 Base-Backbone interact. energy: -0.280 local terms energy: -146.845947 where: bonds (distance) C4'-P energy: -18.982 bonds (distance) P-C4' energy: -27.905 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -46.292 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -554.613339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.613339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.039473 (E_RNA) where: Base-Base interactions energy: -420.577 where: short stacking energy: -159.496 Base-Backbone interact. energy: -0.039 local terms energy: -136.767423 where: bonds (distance) C4'-P energy: -20.892 bonds (distance) P-C4' energy: -21.403 flat angles C4'-P-C4' energy: -29.912 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -40.403 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.344 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -517.373158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.373158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.577453 (E_RNA) where: Base-Base interactions energy: -392.679 where: short stacking energy: -141.680 Base-Backbone interact. energy: -0.612 local terms energy: -128.286459 where: bonds (distance) C4'-P energy: -19.342 bonds (distance) P-C4' energy: -27.913 flat angles C4'-P-C4' energy: -23.793 flat angles P-C4'-P energy: -18.533 tors. eta vs tors. theta energy: -38.705 Dist. restrs. and SS energy: 4.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -521.651467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.651467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.957105 (E_RNA) where: Base-Base interactions energy: -393.327 where: short stacking energy: -142.678 Base-Backbone interact. energy: 2.688 local terms energy: -132.318600 where: bonds (distance) C4'-P energy: -21.475 bonds (distance) P-C4' energy: -21.736 flat angles C4'-P-C4' energy: -27.245 flat angles P-C4'-P energy: -21.349 tors. eta vs tors. theta energy: -40.513 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -496.156695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.156695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.013293 (E_RNA) where: Base-Base interactions energy: -367.059 where: short stacking energy: -135.204 Base-Backbone interact. energy: -1.505 local terms energy: -130.449244 where: bonds (distance) C4'-P energy: -29.725 bonds (distance) P-C4' energy: -22.986 flat angles C4'-P-C4' energy: -24.303 flat angles P-C4'-P energy: -18.926 tors. eta vs tors. theta energy: -34.510 Dist. restrs. and SS energy: 2.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -477.465842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.465842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.458172 (E_RNA) where: Base-Base interactions energy: -354.889 where: short stacking energy: -129.297 Base-Backbone interact. energy: -0.244 local terms energy: -126.324875 where: bonds (distance) C4'-P energy: -19.046 bonds (distance) P-C4' energy: -20.983 flat angles C4'-P-C4' energy: -33.669 flat angles P-C4'-P energy: -17.772 tors. eta vs tors. theta energy: -34.855 Dist. restrs. and SS energy: 3.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -604.783720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.783720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.972168 (E_RNA) where: Base-Base interactions energy: -440.537 where: short stacking energy: -166.847 Base-Backbone interact. energy: -0.002 local terms energy: -164.791046 where: bonds (distance) C4'-P energy: -29.734 bonds (distance) P-C4' energy: -25.889 flat angles C4'-P-C4' energy: -34.434 flat angles P-C4'-P energy: -24.925 tors. eta vs tors. theta energy: -49.809 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -600.739150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.739150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.089333 (E_RNA) where: Base-Base interactions energy: -429.239 where: short stacking energy: -160.272 Base-Backbone interact. energy: -0.001 local terms energy: -171.849341 where: bonds (distance) C4'-P energy: -34.311 bonds (distance) P-C4' energy: -28.433 flat angles C4'-P-C4' energy: -29.704 flat angles P-C4'-P energy: -27.463 tors. eta vs tors. theta energy: -51.938 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -597.949765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.949765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.149165 (E_RNA) where: Base-Base interactions energy: -434.959 where: short stacking energy: -166.345 Base-Backbone interact. energy: -0.000 local terms energy: -163.189488 where: bonds (distance) C4'-P energy: -30.253 bonds (distance) P-C4' energy: -23.124 flat angles C4'-P-C4' energy: -32.735 flat angles P-C4'-P energy: -26.627 tors. eta vs tors. theta energy: -50.450 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: 206 Temperature: 1.050000 Total energy: -578.549158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.549158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.692294 (E_RNA) where: Base-Base interactions energy: -421.939 where: short stacking energy: -161.940 Base-Backbone interact. energy: -0.007 local terms energy: -157.116012 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -27.476 flat angles C4'-P-C4' energy: -33.983 flat angles P-C4'-P energy: -22.057 tors. eta vs tors. theta energy: -51.249 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -559.142024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.142024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.659386 (E_RNA) where: Base-Base interactions energy: -416.504 where: short stacking energy: -154.795 Base-Backbone interact. energy: -0.045 local terms energy: -145.423361 where: bonds (distance) C4'-P energy: -25.285 bonds (distance) P-C4' energy: -21.615 flat angles C4'-P-C4' energy: -33.760 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -44.927 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.314 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -558.311450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.311450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.805277 (E_RNA) where: Base-Base interactions energy: -423.861 where: short stacking energy: -160.088 Base-Backbone interact. energy: -0.002 local terms energy: -134.941939 where: bonds (distance) C4'-P energy: -19.834 bonds (distance) P-C4' energy: -26.529 flat angles C4'-P-C4' energy: -23.800 flat angles P-C4'-P energy: -18.641 tors. eta vs tors. theta energy: -46.138 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -520.489308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.489308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.169623 (E_RNA) where: Base-Base interactions energy: -388.152 where: short stacking energy: -143.406 Base-Backbone interact. energy: 0.052 local terms energy: -137.069770 where: bonds (distance) C4'-P energy: -16.572 bonds (distance) P-C4' energy: -25.315 flat angles C4'-P-C4' energy: -30.058 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -40.886 Dist. restrs. and SS energy: 4.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -524.434955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.434955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.167669 (E_RNA) where: Base-Base interactions energy: -386.491 where: short stacking energy: -140.887 Base-Backbone interact. energy: -0.046 local terms energy: -138.630167 where: bonds (distance) C4'-P energy: -18.394 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -31.860 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -39.055 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: 9, replica: 7 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -489.857180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.857180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.760265 (E_RNA) where: Base-Base interactions energy: -355.868 where: short stacking energy: -130.130 Base-Backbone interact. energy: -0.218 local terms energy: -134.674085 where: bonds (distance) C4'-P energy: -19.708 bonds (distance) P-C4' energy: -27.459 flat angles C4'-P-C4' energy: -28.739 flat angles P-C4'-P energy: -19.490 tors. eta vs tors. theta energy: -39.279 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -481.675734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.675734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.737293 (E_RNA) where: Base-Base interactions energy: -362.663 where: short stacking energy: -136.414 Base-Backbone interact. energy: 0.212 local terms energy: -123.677532 where: bonds (distance) C4'-P energy: -22.520 bonds (distance) P-C4' energy: -20.295 flat angles C4'-P-C4' energy: -27.806 flat angles P-C4'-P energy: -15.727 tors. eta vs tors. theta energy: -37.329 Dist. restrs. and SS energy: 2.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.391 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -600.219911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.219911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.440724 (E_RNA) where: Base-Base interactions energy: -438.325 where: short stacking energy: -165.914 Base-Backbone interact. energy: -0.001 local terms energy: -162.115010 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -25.332 flat angles C4'-P-C4' energy: -31.558 flat angles P-C4'-P energy: -27.176 tors. eta vs tors. theta energy: -50.692 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: 3 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -601.471322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.471322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.787708 (E_RNA) where: Base-Base interactions energy: -438.268 where: short stacking energy: -167.488 Base-Backbone interact. energy: 0.822 local terms energy: -164.341710 where: bonds (distance) C4'-P energy: -28.184 bonds (distance) P-C4' energy: -29.054 flat angles C4'-P-C4' energy: -33.481 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -50.251 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: 207 Temperature: 1.000000 Total energy: -593.841084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.841084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.975770 (E_RNA) where: Base-Base interactions energy: -434.206 where: short stacking energy: -167.785 Base-Backbone interact. energy: -0.001 local terms energy: -159.768735 where: bonds (distance) C4'-P energy: -26.792 bonds (distance) P-C4' energy: -29.406 flat angles C4'-P-C4' energy: -32.631 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -50.072 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: 207 Temperature: 1.050000 Total energy: -590.051816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.051816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.151201 (E_RNA) where: Base-Base interactions energy: -434.269 where: short stacking energy: -164.988 Base-Backbone interact. energy: -0.000 local terms energy: -156.316267 where: bonds (distance) C4'-P energy: -29.948 bonds (distance) P-C4' energy: -22.564 flat angles C4'-P-C4' energy: -27.939 flat angles P-C4'-P energy: -27.471 tors. eta vs tors. theta energy: -48.394 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.435 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -556.588523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.588523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.903398 (E_RNA) where: Base-Base interactions energy: -420.115 where: short stacking energy: -156.925 Base-Backbone interact. energy: -0.966 local terms energy: -135.857782 where: bonds (distance) C4'-P energy: -22.634 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -32.926 flat angles P-C4'-P energy: -12.837 tors. eta vs tors. theta energy: -40.943 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -532.997763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.997763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.966268 (E_RNA) where: Base-Base interactions energy: -386.407 where: short stacking energy: -137.609 Base-Backbone interact. energy: 0.158 local terms energy: -148.717524 where: bonds (distance) C4'-P energy: -28.631 bonds (distance) P-C4' energy: -30.212 flat angles C4'-P-C4' energy: -31.365 flat angles P-C4'-P energy: -16.116 tors. eta vs tors. theta energy: -42.394 Dist. restrs. and SS energy: 1.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -552.238075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.238075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.474377 (E_RNA) where: Base-Base interactions energy: -420.589 where: short stacking energy: -155.325 Base-Backbone interact. energy: -0.410 local terms energy: -131.474435 where: bonds (distance) C4'-P energy: -20.553 bonds (distance) P-C4' energy: -11.750 flat angles C4'-P-C4' energy: -32.253 flat angles P-C4'-P energy: -19.147 tors. eta vs tors. theta energy: -47.772 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -491.665752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.665752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.083848 (E_RNA) where: Base-Base interactions energy: -373.987 where: short stacking energy: -132.846 Base-Backbone interact. energy: -0.018 local terms energy: -127.079533 where: bonds (distance) C4'-P energy: -21.945 bonds (distance) P-C4' energy: -25.998 flat angles C4'-P-C4' energy: -27.372 flat angles P-C4'-P energy: -19.133 tors. eta vs tors. theta energy: -32.632 Dist. restrs. and SS energy: 9.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -501.324975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.324975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.040322 (E_RNA) where: Base-Base interactions energy: -372.869 where: short stacking energy: -137.334 Base-Backbone interact. energy: -0.343 local terms energy: -128.827879 where: bonds (distance) C4'-P energy: -31.005 bonds (distance) P-C4' energy: -24.580 flat angles C4'-P-C4' energy: -25.827 flat angles P-C4'-P energy: -10.706 tors. eta vs tors. theta energy: -36.710 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: 1 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -467.112135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.112135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.405019 (E_RNA) where: Base-Base interactions energy: -369.391 where: short stacking energy: -140.202 Base-Backbone interact. energy: 1.291 local terms energy: -104.439323 where: bonds (distance) C4'-P energy: -16.559 bonds (distance) P-C4' energy: -15.676 flat angles C4'-P-C4' energy: -22.923 flat angles P-C4'-P energy: -12.219 tors. eta vs tors. theta energy: -37.062 Dist. restrs. and SS energy: 4.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.135 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -601.807794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.807794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.255128 (E_RNA) where: Base-Base interactions energy: -438.744 where: short stacking energy: -164.846 Base-Backbone interact. energy: -0.001 local terms energy: -163.510586 where: bonds (distance) C4'-P energy: -30.343 bonds (distance) P-C4' energy: -26.908 flat angles C4'-P-C4' energy: -34.700 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -50.821 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -591.821128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.821128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.264807 (E_RNA) where: Base-Base interactions energy: -430.687 where: short stacking energy: -163.224 Base-Backbone interact. energy: -0.004 local terms energy: -161.574009 where: bonds (distance) C4'-P energy: -29.513 bonds (distance) P-C4' energy: -32.818 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -16.875 tors. eta vs tors. theta energy: -50.774 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -597.812111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.812111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.239771 (E_RNA) where: Base-Base interactions energy: -439.613 where: short stacking energy: -166.372 Base-Backbone interact. energy: -0.279 local terms energy: -158.347257 where: bonds (distance) C4'-P energy: -21.976 bonds (distance) P-C4' energy: -29.150 flat angles C4'-P-C4' energy: -31.569 flat angles P-C4'-P energy: -25.041 tors. eta vs tors. theta energy: -50.611 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -588.611693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.611693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.123375 (E_RNA) where: Base-Base interactions energy: -423.523 where: short stacking energy: -166.537 Base-Backbone interact. energy: -0.000 local terms energy: -165.600194 where: bonds (distance) C4'-P energy: -26.320 bonds (distance) P-C4' energy: -29.116 flat angles C4'-P-C4' energy: -34.363 flat angles P-C4'-P energy: -25.630 tors. eta vs tors. theta energy: -50.171 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: 208 Temperature: 1.100000 Total energy: -535.988707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.988707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.300819 (E_RNA) where: Base-Base interactions energy: -400.619 where: short stacking energy: -147.661 Base-Backbone interact. energy: 0.343 local terms energy: -136.280544 where: bonds (distance) C4'-P energy: -18.458 bonds (distance) P-C4' energy: -25.546 flat angles C4'-P-C4' energy: -30.871 flat angles P-C4'-P energy: -22.291 tors. eta vs tors. theta energy: -39.113 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -545.321240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.321240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.429715 (E_RNA) where: Base-Base interactions energy: -414.806 where: short stacking energy: -155.068 Base-Backbone interact. energy: 0.215 local terms energy: -131.865930 where: bonds (distance) C4'-P energy: -19.687 bonds (distance) P-C4' energy: -26.042 flat angles C4'-P-C4' energy: -28.559 flat angles P-C4'-P energy: -15.863 tors. eta vs tors. theta energy: -41.715 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.027 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -564.196106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.196106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.439015 (E_RNA) where: Base-Base interactions energy: -414.283 where: short stacking energy: -156.436 Base-Backbone interact. energy: -0.042 local terms energy: -150.114225 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -22.632 flat angles C4'-P-C4' energy: -33.163 flat angles P-C4'-P energy: -20.668 tors. eta vs tors. theta energy: -49.362 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -507.795892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.795892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.819171 (E_RNA) where: Base-Base interactions energy: -377.695 where: short stacking energy: -141.020 Base-Backbone interact. energy: -0.861 local terms energy: -134.262567 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -21.370 flat angles C4'-P-C4' energy: -31.651 flat angles P-C4'-P energy: -15.366 tors. eta vs tors. theta energy: -42.415 Dist. restrs. and SS energy: 5.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -477.503031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.503031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.310674 (E_RNA) where: Base-Base interactions energy: -356.505 where: short stacking energy: -131.349 Base-Backbone interact. energy: 0.290 local terms energy: -123.156284 where: bonds (distance) C4'-P energy: -23.973 bonds (distance) P-C4' energy: -20.438 flat angles C4'-P-C4' energy: -23.654 flat angles P-C4'-P energy: -21.536 tors. eta vs tors. theta energy: -33.556 Dist. restrs. and SS energy: 1.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -499.848101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.848101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.777526 (E_RNA) where: Base-Base interactions energy: -374.026 where: short stacking energy: -135.126 Base-Backbone interact. energy: 0.887 local terms energy: -127.638917 where: bonds (distance) C4'-P energy: -19.609 bonds (distance) P-C4' energy: -20.908 flat angles C4'-P-C4' energy: -28.380 flat angles P-C4'-P energy: -19.868 tors. eta vs tors. theta energy: -38.874 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: 1, replica: 3 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -600.956050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.956050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.374413 (E_RNA) where: Base-Base interactions energy: -436.928 where: short stacking energy: -164.694 Base-Backbone interact. energy: -0.001 local terms energy: -164.445472 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -28.821 flat angles C4'-P-C4' energy: -37.597 flat angles P-C4'-P energy: -23.038 tors. eta vs tors. theta energy: -51.745 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: 5 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -603.840088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.840088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.072579 (E_RNA) where: Base-Base interactions energy: -442.821 where: short stacking energy: -169.268 Base-Backbone interact. energy: -0.001 local terms energy: -161.387472 where: bonds (distance) C4'-P energy: -28.936 bonds (distance) P-C4' energy: -24.056 flat angles C4'-P-C4' energy: -33.511 flat angles P-C4'-P energy: -24.886 tors. eta vs tors. theta energy: -49.998 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -589.586037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.586037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.616231 (E_RNA) where: Base-Base interactions energy: -429.241 where: short stacking energy: -162.285 Base-Backbone interact. energy: -0.001 local terms energy: -160.374446 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -29.954 flat angles C4'-P-C4' energy: -31.939 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -49.259 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -576.089396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.089396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.131401 (E_RNA) where: Base-Base interactions energy: -424.374 where: short stacking energy: -161.530 Base-Backbone interact. energy: -0.123 local terms energy: -151.634275 where: bonds (distance) C4'-P energy: -22.797 bonds (distance) P-C4' energy: -26.922 flat angles C4'-P-C4' energy: -27.939 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: -51.092 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: 209 Temperature: 1.100000 Total energy: -539.775894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.775894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.278720 (E_RNA) where: Base-Base interactions energy: -403.187 where: short stacking energy: -141.485 Base-Backbone interact. energy: -0.078 local terms energy: -139.087146 where: bonds (distance) C4'-P energy: -16.781 bonds (distance) P-C4' energy: -22.081 flat angles C4'-P-C4' energy: -32.353 flat angles P-C4'-P energy: -24.773 tors. eta vs tors. theta energy: -43.099 Dist. restrs. and SS energy: 1.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.073 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -564.837074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.837074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.007365 (E_RNA) where: Base-Base interactions energy: -423.482 where: short stacking energy: -160.513 Base-Backbone interact. energy: -0.000 local terms energy: -141.525312 where: bonds (distance) C4'-P energy: -24.319 bonds (distance) P-C4' energy: -20.724 flat angles C4'-P-C4' energy: -28.550 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: -46.843 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -537.799027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.799027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.199064 (E_RNA) where: Base-Base interactions energy: -401.121 where: short stacking energy: -144.601 Base-Backbone interact. energy: -0.313 local terms energy: -137.472523 where: bonds (distance) C4'-P energy: -25.319 bonds (distance) P-C4' energy: -32.813 flat angles C4'-P-C4' energy: -29.317 flat angles P-C4'-P energy: -11.394 tors. eta vs tors. theta energy: -38.630 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.708 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -494.468039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.468039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.410093 (E_RNA) where: Base-Base interactions energy: -369.808 where: short stacking energy: -126.236 Base-Backbone interact. energy: 1.804 local terms energy: -129.056166 where: bonds (distance) C4'-P energy: -24.708 bonds (distance) P-C4' energy: -21.915 flat angles C4'-P-C4' energy: -26.236 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -37.882 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.650 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -502.868261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.868261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.713099 (E_RNA) where: Base-Base interactions energy: -372.179 where: short stacking energy: -139.438 Base-Backbone interact. energy: 5.604 local terms energy: -141.138492 where: bonds (distance) C4'-P energy: -27.281 bonds (distance) P-C4' energy: -27.330 flat angles C4'-P-C4' energy: -31.963 flat angles P-C4'-P energy: -17.252 tors. eta vs tors. theta energy: -37.313 Dist. restrs. and SS energy: 4.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -492.915543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.915543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.732329 (E_RNA) where: Base-Base interactions energy: -363.892 where: short stacking energy: -137.425 Base-Backbone interact. energy: 0.050 local terms energy: -129.890172 where: bonds (distance) C4'-P energy: -21.312 bonds (distance) P-C4' energy: -30.504 flat angles C4'-P-C4' energy: -25.730 flat angles P-C4'-P energy: -12.642 tors. eta vs tors. theta energy: -39.701 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -606.265428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.265428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.309075 (E_RNA) where: Base-Base interactions energy: -447.506 where: short stacking energy: -165.483 Base-Backbone interact. energy: -0.001 local terms energy: -158.802288 where: bonds (distance) C4'-P energy: -19.375 bonds (distance) P-C4' energy: -30.435 flat angles C4'-P-C4' energy: -33.406 flat angles P-C4'-P energy: -24.311 tors. eta vs tors. theta energy: -51.276 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -602.453161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.453161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.750770 (E_RNA) where: Base-Base interactions energy: -434.659 where: short stacking energy: -163.104 Base-Backbone interact. energy: -0.005 local terms energy: -168.086963 where: bonds (distance) C4'-P energy: -29.451 bonds (distance) P-C4' energy: -30.367 flat angles C4'-P-C4' energy: -32.637 flat angles P-C4'-P energy: -22.151 tors. eta vs tors. theta energy: -53.481 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -588.795970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.795970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.827041 (E_RNA) where: Base-Base interactions energy: -433.063 where: short stacking energy: -161.621 Base-Backbone interact. energy: -0.158 local terms energy: -155.605937 where: bonds (distance) C4'-P energy: -28.877 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -29.566 flat angles P-C4'-P energy: -20.690 tors. eta vs tors. theta energy: -47.186 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: 4, replica: 2 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -575.920011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.920011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.436367 (E_RNA) where: Base-Base interactions energy: -414.470 where: short stacking energy: -158.121 Base-Backbone interact. energy: 1.006 local terms energy: -163.287572 where: bonds (distance) C4'-P energy: -30.222 bonds (distance) P-C4' energy: -27.420 flat angles C4'-P-C4' energy: -32.000 flat angles P-C4'-P energy: -25.423 tors. eta vs tors. theta energy: -48.223 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -576.742684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.742684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.997033 (E_RNA) where: Base-Base interactions energy: -421.041 where: short stacking energy: -153.521 Base-Backbone interact. energy: -0.632 local terms energy: -155.324469 where: bonds (distance) C4'-P energy: -27.715 bonds (distance) P-C4' energy: -25.834 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: -47.839 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: 210 Temperature: 1.150000 Total energy: -548.608855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.608855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.129533 (E_RNA) where: Base-Base interactions energy: -407.675 where: short stacking energy: -143.909 Base-Backbone interact. energy: -0.519 local terms energy: -140.936024 where: bonds (distance) C4'-P energy: -24.689 bonds (distance) P-C4' energy: -24.978 flat angles C4'-P-C4' energy: -30.734 flat angles P-C4'-P energy: -19.835 tors. eta vs tors. theta energy: -40.699 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -508.380859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.380859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.495026 (E_RNA) where: Base-Base interactions energy: -378.253 where: short stacking energy: -137.163 Base-Backbone interact. energy: -0.578 local terms energy: -134.932564 where: bonds (distance) C4'-P energy: -28.769 bonds (distance) P-C4' energy: -24.845 flat angles C4'-P-C4' energy: -26.166 flat angles P-C4'-P energy: -20.172 tors. eta vs tors. theta energy: -34.980 Dist. restrs. and SS energy: 5.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -533.668013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.668013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.265574 (E_RNA) where: Base-Base interactions energy: -401.863 where: short stacking energy: -144.596 Base-Backbone interact. energy: 0.302 local terms energy: -134.154396 where: bonds (distance) C4'-P energy: -18.938 bonds (distance) P-C4' energy: -30.581 flat angles C4'-P-C4' energy: -27.266 flat angles P-C4'-P energy: -14.728 tors. eta vs tors. theta energy: -42.642 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.449 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -503.541136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.541136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.888406 (E_RNA) where: Base-Base interactions energy: -383.868 where: short stacking energy: -136.639 Base-Backbone interact. energy: 1.780 local terms energy: -122.801314 where: bonds (distance) C4'-P energy: -13.473 bonds (distance) P-C4' energy: -32.244 flat angles C4'-P-C4' energy: -25.784 flat angles P-C4'-P energy: -15.909 tors. eta vs tors. theta energy: -35.392 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: 9 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -499.447786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.447786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.996424 (E_RNA) where: Base-Base interactions energy: -369.267 where: short stacking energy: -134.166 Base-Backbone interact. energy: -0.085 local terms energy: -130.644311 where: bonds (distance) C4'-P energy: -26.443 bonds (distance) P-C4' energy: -26.854 flat angles C4'-P-C4' energy: -21.993 flat angles P-C4'-P energy: -16.966 tors. eta vs tors. theta energy: -38.389 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: 1, replica: 5 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -599.775642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.775642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.917760 (E_RNA) where: Base-Base interactions energy: -445.091 where: short stacking energy: -164.746 Base-Backbone interact. energy: -0.000 local terms energy: -154.826358 where: bonds (distance) C4'-P energy: -22.526 bonds (distance) P-C4' energy: -26.642 flat angles C4'-P-C4' energy: -32.805 flat angles P-C4'-P energy: -24.177 tors. eta vs tors. theta energy: -48.676 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: 8 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -597.783627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.783627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.051769 (E_RNA) where: Base-Base interactions energy: -430.827 where: short stacking energy: -161.551 Base-Backbone interact. energy: -0.001 local terms energy: -167.223957 where: bonds (distance) C4'-P energy: -24.762 bonds (distance) P-C4' energy: -29.269 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -29.492 tors. eta vs tors. theta energy: -52.302 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: 3 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -589.807431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.807431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.942024 (E_RNA) where: Base-Base interactions energy: -430.590 where: short stacking energy: -163.160 Base-Backbone interact. energy: -0.053 local terms energy: -159.299176 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -33.907 flat angles P-C4'-P energy: -21.911 tors. eta vs tors. theta energy: -51.197 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -575.449909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.449909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.581138 (E_RNA) where: Base-Base interactions energy: -424.850 where: short stacking energy: -162.183 Base-Backbone interact. energy: -0.211 local terms energy: -150.520482 where: bonds (distance) C4'-P energy: -25.509 bonds (distance) P-C4' energy: -29.368 flat angles C4'-P-C4' energy: -27.493 flat angles P-C4'-P energy: -22.474 tors. eta vs tors. theta energy: -45.677 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -574.116581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.116581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.442914 (E_RNA) where: Base-Base interactions energy: -422.023 where: short stacking energy: -153.669 Base-Backbone interact. energy: 0.507 local terms energy: -152.926958 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -27.770 flat angles C4'-P-C4' energy: -27.380 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -49.759 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -531.595766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.595766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.829180 (E_RNA) where: Base-Base interactions energy: -396.537 where: short stacking energy: -144.153 Base-Backbone interact. energy: 0.548 local terms energy: -135.840238 where: bonds (distance) C4'-P energy: -20.708 bonds (distance) P-C4' energy: -29.769 flat angles C4'-P-C4' energy: -24.230 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: -39.648 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: 1 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -506.967901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.967901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.281675 (E_RNA) where: Base-Base interactions energy: -376.565 where: short stacking energy: -137.515 Base-Backbone interact. energy: 4.443 local terms energy: -137.939036 where: bonds (distance) C4'-P energy: -23.223 bonds (distance) P-C4' energy: -23.591 flat angles C4'-P-C4' energy: -30.315 flat angles P-C4'-P energy: -22.029 tors. eta vs tors. theta energy: -38.781 Dist. restrs. and SS energy: 1.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.779 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -502.320015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.320015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.434082 (E_RNA) where: Base-Base interactions energy: -368.188 where: short stacking energy: -135.433 Base-Backbone interact. energy: -0.464 local terms energy: -135.782753 where: bonds (distance) C4'-P energy: -26.493 bonds (distance) P-C4' energy: -27.018 flat angles C4'-P-C4' energy: -26.805 flat angles P-C4'-P energy: -19.899 tors. eta vs tors. theta energy: -35.567 Dist. restrs. and SS energy: 2.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -525.925212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.925212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.856457 (E_RNA) where: Base-Base interactions energy: -384.956 where: short stacking energy: -138.201 Base-Backbone interact. energy: 0.559 local terms energy: -143.952570 where: bonds (distance) C4'-P energy: -20.495 bonds (distance) P-C4' energy: -28.671 flat angles C4'-P-C4' energy: -31.502 flat angles P-C4'-P energy: -20.854 tors. eta vs tors. theta energy: -42.429 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.493 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -484.940265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.940265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.404876 (E_RNA) where: Base-Base interactions energy: -353.359 where: short stacking energy: -134.328 Base-Backbone interact. energy: -0.085 local terms energy: -134.960557 where: bonds (distance) C4'-P energy: -23.176 bonds (distance) P-C4' energy: -25.221 flat angles C4'-P-C4' energy: -26.141 flat angles P-C4'-P energy: -20.394 tors. eta vs tors. theta energy: -40.028 Dist. restrs. and SS energy: 3.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -596.240840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.240840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.289514 (E_RNA) where: Base-Base interactions energy: -432.992 where: short stacking energy: -166.893 Base-Backbone interact. energy: -0.005 local terms energy: -163.293127 where: bonds (distance) C4'-P energy: -28.298 bonds (distance) P-C4' energy: -25.195 flat angles C4'-P-C4' energy: -35.591 flat angles P-C4'-P energy: -24.175 tors. eta vs tors. theta energy: -50.033 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: 2, replica: 8 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -595.983416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.983416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.062665 (E_RNA) where: Base-Base interactions energy: -434.940 where: short stacking energy: -164.938 Base-Backbone interact. energy: -0.122 local terms energy: -161.000729 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -32.719 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -24.958 tors. eta vs tors. theta energy: -50.590 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -587.041181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.041181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.101462 (E_RNA) where: Base-Base interactions energy: -433.855 where: short stacking energy: -163.020 Base-Backbone interact. energy: -0.004 local terms energy: -153.242637 where: bonds (distance) C4'-P energy: -26.524 bonds (distance) P-C4' energy: -23.103 flat angles C4'-P-C4' energy: -29.154 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -50.562 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -574.718776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.718776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.208636 (E_RNA) where: Base-Base interactions energy: -414.801 where: short stacking energy: -160.831 Base-Backbone interact. energy: -0.014 local terms energy: -160.506140 where: bonds (distance) C4'-P energy: -23.785 bonds (distance) P-C4' energy: -29.371 flat angles C4'-P-C4' energy: -36.535 flat angles P-C4'-P energy: -22.081 tors. eta vs tors. theta energy: -48.734 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -578.421672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.421672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.460667 (E_RNA) where: Base-Base interactions energy: -426.265 where: short stacking energy: -156.457 Base-Backbone interact. energy: -0.004 local terms energy: -152.191560 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -28.956 flat angles C4'-P-C4' energy: -26.972 flat angles P-C4'-P energy: -23.021 tors. eta vs tors. theta energy: -50.335 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -534.219113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.219113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.076974 (E_RNA) where: Base-Base interactions energy: -388.368 where: short stacking energy: -141.310 Base-Backbone interact. energy: 0.029 local terms energy: -146.737896 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -30.659 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -18.632 tors. eta vs tors. theta energy: -38.289 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -511.387124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.387124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.198553 (E_RNA) where: Base-Base interactions energy: -380.846 where: short stacking energy: -142.398 Base-Backbone interact. energy: -1.092 local terms energy: -132.602743 where: bonds (distance) C4'-P energy: -24.209 bonds (distance) P-C4' energy: -23.481 flat angles C4'-P-C4' energy: -29.190 flat angles P-C4'-P energy: -18.361 tors. eta vs tors. theta energy: -37.361 Dist. restrs. and SS energy: 1.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.343 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -491.669550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.669550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.126695 (E_RNA) where: Base-Base interactions energy: -369.929 where: short stacking energy: -133.113 Base-Backbone interact. energy: -0.701 local terms energy: -126.496187 where: bonds (distance) C4'-P energy: -21.527 bonds (distance) P-C4' energy: -21.593 flat angles C4'-P-C4' energy: -30.752 flat angles P-C4'-P energy: -15.273 tors. eta vs tors. theta energy: -37.351 Dist. restrs. and SS energy: 5.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -487.685308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.685308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.625967 (E_RNA) where: Base-Base interactions energy: -373.663 where: short stacking energy: -139.596 Base-Backbone interact. energy: -0.118 local terms energy: -116.845561 where: bonds (distance) C4'-P energy: -20.248 bonds (distance) P-C4' energy: -20.278 flat angles C4'-P-C4' energy: -21.437 flat angles P-C4'-P energy: -15.993 tors. eta vs tors. theta energy: -38.889 Dist. restrs. and SS energy: 2.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -507.887485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.887485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.371941 (E_RNA) where: Base-Base interactions energy: -376.068 where: short stacking energy: -137.121 Base-Backbone interact. energy: 1.102 local terms energy: -133.406154 where: bonds (distance) C4'-P energy: -25.234 bonds (distance) P-C4' energy: -26.830 flat angles C4'-P-C4' energy: -24.104 flat angles P-C4'-P energy: -18.128 tors. eta vs tors. theta energy: -39.110 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: 1, replica: 5 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -603.155768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.155768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.657950 (E_RNA) where: Base-Base interactions energy: -430.993 where: short stacking energy: -163.256 Base-Backbone interact. energy: -0.001 local terms energy: -172.664295 where: bonds (distance) C4'-P energy: -30.154 bonds (distance) P-C4' energy: -30.724 flat angles C4'-P-C4' energy: -33.124 flat angles P-C4'-P energy: -27.596 tors. eta vs tors. theta energy: -51.067 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: 2, replica: 8 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -600.543698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.543698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.647376 (E_RNA) where: Base-Base interactions energy: -438.184 where: short stacking energy: -163.195 Base-Backbone interact. energy: -0.000 local terms energy: -162.462735 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -27.786 flat angles C4'-P-C4' energy: -35.937 flat angles P-C4'-P energy: -25.760 tors. eta vs tors. theta energy: -48.464 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -592.958417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.958417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.220478 (E_RNA) where: Base-Base interactions energy: -428.609 where: short stacking energy: -160.898 Base-Backbone interact. energy: -0.001 local terms energy: -164.888466 where: bonds (distance) C4'-P energy: -27.816 bonds (distance) P-C4' energy: -26.484 flat angles C4'-P-C4' energy: -34.550 flat angles P-C4'-P energy: -25.966 tors. eta vs tors. theta energy: -50.072 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -580.807137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.807137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.977215 (E_RNA) where: Base-Base interactions energy: -438.349 where: short stacking energy: -166.305 Base-Backbone interact. energy: -0.001 local terms energy: -142.626870 where: bonds (distance) C4'-P energy: -27.524 bonds (distance) P-C4' energy: -18.454 flat angles C4'-P-C4' energy: -27.016 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -48.831 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -569.275118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.275118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.373555 (E_RNA) where: Base-Base interactions energy: -426.933 where: short stacking energy: -158.605 Base-Backbone interact. energy: -0.009 local terms energy: -142.431580 where: bonds (distance) C4'-P energy: -20.299 bonds (distance) P-C4' energy: -26.142 flat angles C4'-P-C4' energy: -28.662 flat angles P-C4'-P energy: -21.150 tors. eta vs tors. theta energy: -46.180 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -525.425927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.425927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.190531 (E_RNA) where: Base-Base interactions energy: -386.626 where: short stacking energy: -146.116 Base-Backbone interact. energy: -0.336 local terms energy: -142.074187 where: bonds (distance) C4'-P energy: -25.438 bonds (distance) P-C4' energy: -30.703 flat angles C4'-P-C4' energy: -28.756 flat angles P-C4'-P energy: -20.362 tors. eta vs tors. theta energy: -36.815 Dist. restrs. and SS energy: 1.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.846 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -533.747992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.747992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.179038 (E_RNA) where: Base-Base interactions energy: -394.018 where: short stacking energy: -147.017 Base-Backbone interact. energy: 5.793 local terms energy: -146.953726 where: bonds (distance) C4'-P energy: -27.028 bonds (distance) P-C4' energy: -28.911 flat angles C4'-P-C4' energy: -25.423 flat angles P-C4'-P energy: -23.807 tors. eta vs tors. theta energy: -41.785 Dist. restrs. and SS energy: 1.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -511.207123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.207123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.306993 (E_RNA) where: Base-Base interactions energy: -378.117 where: short stacking energy: -137.599 Base-Backbone interact. energy: -0.026 local terms energy: -137.163975 where: bonds (distance) C4'-P energy: -25.267 bonds (distance) P-C4' energy: -25.291 flat angles C4'-P-C4' energy: -30.871 flat angles P-C4'-P energy: -17.903 tors. eta vs tors. theta energy: -37.832 Dist. restrs. and SS energy: 4.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -479.258891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.258891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.064471 (E_RNA) where: Base-Base interactions energy: -367.146 where: short stacking energy: -136.222 Base-Backbone interact. energy: -0.107 local terms energy: -119.020791 where: bonds (distance) C4'-P energy: -18.756 bonds (distance) P-C4' energy: -22.934 flat angles C4'-P-C4' energy: -22.985 flat angles P-C4'-P energy: -20.581 tors. eta vs tors. theta energy: -33.765 Dist. restrs. and SS energy: 6.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -517.188601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.188601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.793249 (E_RNA) where: Base-Base interactions energy: -384.770 where: short stacking energy: -141.955 Base-Backbone interact. energy: 3.532 local terms energy: -137.128657 where: bonds (distance) C4'-P energy: -24.506 bonds (distance) P-C4' energy: -23.609 flat angles C4'-P-C4' energy: -26.684 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: -39.599 Dist. restrs. and SS energy: 0.605 (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: 8 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -607.334666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.334666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.615870 (E_RNA) where: Base-Base interactions energy: -442.196 where: short stacking energy: -166.243 Base-Backbone interact. energy: -0.001 local terms energy: -165.513305 where: bonds (distance) C4'-P energy: -30.495 bonds (distance) P-C4' energy: -26.437 flat angles C4'-P-C4' energy: -32.730 flat angles P-C4'-P energy: -25.266 tors. eta vs tors. theta energy: -50.586 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -603.060699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.060699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.300868 (E_RNA) where: Base-Base interactions energy: -436.408 where: short stacking energy: -167.520 Base-Backbone interact. energy: -0.000 local terms energy: -166.892538 where: bonds (distance) C4'-P energy: -27.268 bonds (distance) P-C4' energy: -29.509 flat angles C4'-P-C4' energy: -34.893 flat angles P-C4'-P energy: -25.253 tors. eta vs tors. theta energy: -49.970 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -589.207203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.207203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.377444 (E_RNA) where: Base-Base interactions energy: -434.508 where: short stacking energy: -162.989 Base-Backbone interact. energy: -0.041 local terms energy: -154.827718 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -28.508 flat angles C4'-P-C4' energy: -30.800 flat angles P-C4'-P energy: -20.467 tors. eta vs tors. theta energy: -50.709 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -580.794139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.794139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.158329 (E_RNA) where: Base-Base interactions energy: -427.263 where: short stacking energy: -162.917 Base-Backbone interact. energy: 0.818 local terms energy: -155.561696 where: bonds (distance) C4'-P energy: -21.812 bonds (distance) P-C4' energy: -27.391 flat angles C4'-P-C4' energy: -31.984 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -51.810 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.849 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -572.459711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.459711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.755151 (E_RNA) where: Base-Base interactions energy: -431.254 where: short stacking energy: -166.133 Base-Backbone interact. energy: -0.230 local terms energy: -141.270952 where: bonds (distance) C4'-P energy: -16.938 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -28.045 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -46.919 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: 1 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -521.935091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.935091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.563305 (E_RNA) where: Base-Base interactions energy: -382.682 where: short stacking energy: -136.001 Base-Backbone interact. energy: -1.077 local terms energy: -138.803727 where: bonds (distance) C4'-P energy: -25.025 bonds (distance) P-C4' energy: -29.288 flat angles C4'-P-C4' energy: -27.856 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -38.319 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: 6 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -530.018733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.018733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.785365 (E_RNA) where: Base-Base interactions energy: -390.182 where: short stacking energy: -141.409 Base-Backbone interact. energy: -0.342 local terms energy: -140.261958 where: bonds (distance) C4'-P energy: -28.411 bonds (distance) P-C4' energy: -27.997 flat angles C4'-P-C4' energy: -25.393 flat angles P-C4'-P energy: -20.229 tors. eta vs tors. theta energy: -38.231 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -498.353429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.353429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.214945 (E_RNA) where: Base-Base interactions energy: -366.488 where: short stacking energy: -134.800 Base-Backbone interact. energy: -0.715 local terms energy: -133.012495 where: bonds (distance) C4'-P energy: -24.822 bonds (distance) P-C4' energy: -24.497 flat angles C4'-P-C4' energy: -27.214 flat angles P-C4'-P energy: -19.235 tors. eta vs tors. theta energy: -37.244 Dist. restrs. and SS energy: 1.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -506.726049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.726049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.055933 (E_RNA) where: Base-Base interactions energy: -384.252 where: short stacking energy: -144.384 Base-Backbone interact. energy: -0.032 local terms energy: -122.772330 where: bonds (distance) C4'-P energy: -19.501 bonds (distance) P-C4' energy: -21.874 flat angles C4'-P-C4' energy: -28.126 flat angles P-C4'-P energy: -12.950 tors. eta vs tors. theta energy: -40.322 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: 10, replica: 7 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -483.527951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.527951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.339729 (E_RNA) where: Base-Base interactions energy: -372.969 where: short stacking energy: -138.805 Base-Backbone interact. energy: -0.109 local terms energy: -111.261257 where: bonds (distance) C4'-P energy: -20.849 bonds (distance) P-C4' energy: -25.682 flat angles C4'-P-C4' energy: -22.734 flat angles P-C4'-P energy: -9.812 tors. eta vs tors. theta energy: -32.184 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: 1, replica: 8 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -607.519541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.519541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.675183 (E_RNA) where: Base-Base interactions energy: -439.909 where: short stacking energy: -163.421 Base-Backbone interact. energy: -0.041 local terms energy: -167.725645 where: bonds (distance) C4'-P energy: -29.319 bonds (distance) P-C4' energy: -30.598 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -27.959 tors. eta vs tors. theta energy: -48.244 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -600.682555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.682555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.874351 (E_RNA) where: Base-Base interactions energy: -431.631 where: short stacking energy: -167.825 Base-Backbone interact. energy: -0.123 local terms energy: -169.120434 where: bonds (distance) C4'-P energy: -29.464 bonds (distance) P-C4' energy: -30.044 flat angles C4'-P-C4' energy: -33.398 flat angles P-C4'-P energy: -25.074 tors. eta vs tors. theta energy: -51.141 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: 4 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -598.708160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.708160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.826753 (E_RNA) where: Base-Base interactions energy: -439.402 where: short stacking energy: -163.296 Base-Backbone interact. energy: -0.000 local terms energy: -159.424768 where: bonds (distance) C4'-P energy: -21.282 bonds (distance) P-C4' energy: -27.156 flat angles C4'-P-C4' energy: -34.562 flat angles P-C4'-P energy: -26.053 tors. eta vs tors. theta energy: -50.372 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: 2 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -585.497584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.497584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.649775 (E_RNA) where: Base-Base interactions energy: -430.228 where: short stacking energy: -162.733 Base-Backbone interact. energy: 0.980 local terms energy: -156.402434 where: bonds (distance) C4'-P energy: -30.041 bonds (distance) P-C4' energy: -22.508 flat angles C4'-P-C4' energy: -34.188 flat angles P-C4'-P energy: -20.713 tors. eta vs tors. theta energy: -48.953 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: 3 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -566.922909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.922909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.142672 (E_RNA) where: Base-Base interactions energy: -422.194 where: short stacking energy: -162.781 Base-Backbone interact. energy: -0.135 local terms energy: -144.813800 where: bonds (distance) C4'-P energy: -17.597 bonds (distance) P-C4' energy: -26.775 flat angles C4'-P-C4' energy: -31.504 flat angles P-C4'-P energy: -18.710 tors. eta vs tors. theta energy: -50.228 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -540.708141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.708141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.179225 (E_RNA) where: Base-Base interactions energy: -407.182 where: short stacking energy: -145.943 Base-Backbone interact. energy: 3.064 local terms energy: -137.061591 where: bonds (distance) C4'-P energy: -10.736 bonds (distance) P-C4' energy: -29.970 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -24.263 tors. eta vs tors. theta energy: -41.800 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -518.773115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.773115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.256265 (E_RNA) where: Base-Base interactions energy: -377.467 where: short stacking energy: -134.949 Base-Backbone interact. energy: -0.898 local terms energy: -142.891379 where: bonds (distance) C4'-P energy: -29.361 bonds (distance) P-C4' energy: -27.144 flat angles C4'-P-C4' energy: -30.285 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: -34.738 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: 8, replica: 10 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -528.668186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.668186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.173335 (E_RNA) where: Base-Base interactions energy: -400.709 where: short stacking energy: -150.990 Base-Backbone interact. energy: 1.355 local terms energy: -129.819118 where: bonds (distance) C4'-P energy: -14.500 bonds (distance) P-C4' energy: -22.719 flat angles C4'-P-C4' energy: -31.680 flat angles P-C4'-P energy: -20.421 tors. eta vs tors. theta energy: -40.498 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: 9 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -491.258764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.258764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.742700 (E_RNA) where: Base-Base interactions energy: -362.129 where: short stacking energy: -133.015 Base-Backbone interact. energy: -1.055 local terms energy: -131.395332 where: bonds (distance) C4'-P energy: -23.809 bonds (distance) P-C4' energy: -23.516 flat angles C4'-P-C4' energy: -28.643 flat angles P-C4'-P energy: -20.655 tors. eta vs tors. theta energy: -34.773 Dist. restrs. and SS energy: 2.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.837 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -478.115060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.115060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.592741 (E_RNA) where: Base-Base interactions energy: -363.886 where: short stacking energy: -135.860 Base-Backbone interact. energy: -0.228 local terms energy: -115.478697 where: bonds (distance) C4'-P energy: -15.013 bonds (distance) P-C4' energy: -15.894 flat angles C4'-P-C4' energy: -29.422 flat angles P-C4'-P energy: -17.373 tors. eta vs tors. theta energy: -37.777 Dist. restrs. and SS energy: 1.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -601.057890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.057890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.288330 (E_RNA) where: Base-Base interactions energy: -437.512 where: short stacking energy: -164.376 Base-Backbone interact. energy: -0.001 local terms energy: -163.776049 where: bonds (distance) C4'-P energy: -31.798 bonds (distance) P-C4' energy: -25.832 flat angles C4'-P-C4' energy: -32.206 flat angles P-C4'-P energy: -25.241 tors. eta vs tors. theta energy: -48.698 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: 5 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -601.025773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.025773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.218045 (E_RNA) where: Base-Base interactions energy: -431.227 where: short stacking energy: -162.852 Base-Backbone interact. energy: -0.239 local terms energy: -169.968282 where: bonds (distance) C4'-P energy: -29.765 bonds (distance) P-C4' energy: -30.790 flat angles C4'-P-C4' energy: -32.192 flat angles P-C4'-P energy: -27.866 tors. eta vs tors. theta energy: -49.355 Dist. restrs. and SS energy: 0.192 (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: 4 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -599.843618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.843618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.036511 (E_RNA) where: Base-Base interactions energy: -432.913 where: short stacking energy: -165.959 Base-Backbone interact. energy: -0.001 local terms energy: -167.123067 where: bonds (distance) C4'-P energy: -22.114 bonds (distance) P-C4' energy: -30.272 flat angles C4'-P-C4' energy: -35.758 flat angles P-C4'-P energy: -26.255 tors. eta vs tors. theta energy: -52.724 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -582.425169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.425169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.690041 (E_RNA) where: Base-Base interactions energy: -427.484 where: short stacking energy: -162.169 Base-Backbone interact. energy: -0.016 local terms energy: -155.190108 where: bonds (distance) C4'-P energy: -28.177 bonds (distance) P-C4' energy: -24.052 flat angles C4'-P-C4' energy: -30.560 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -50.221 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: 6 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -545.521427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.521427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.871666 (E_RNA) where: Base-Base interactions energy: -404.403 where: short stacking energy: -153.087 Base-Backbone interact. energy: 1.114 local terms energy: -142.582401 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -28.577 flat angles C4'-P-C4' energy: -28.689 flat angles P-C4'-P energy: -21.518 tors. eta vs tors. theta energy: -38.751 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -569.960344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.960344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.140442 (E_RNA) where: Base-Base interactions energy: -411.389 where: short stacking energy: -153.473 Base-Backbone interact. energy: -0.124 local terms energy: -158.627376 where: bonds (distance) C4'-P energy: -28.188 bonds (distance) P-C4' energy: -27.357 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -50.134 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -529.882258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.882258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.623230 (E_RNA) where: Base-Base interactions energy: -389.706 where: short stacking energy: -145.705 Base-Backbone interact. energy: -0.021 local terms energy: -140.896349 where: bonds (distance) C4'-P energy: -19.751 bonds (distance) P-C4' energy: -26.234 flat angles C4'-P-C4' energy: -28.694 flat angles P-C4'-P energy: -19.383 tors. eta vs tors. theta energy: -46.835 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -521.739677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.739677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.208629 (E_RNA) where: Base-Base interactions energy: -392.628 where: short stacking energy: -137.283 Base-Backbone interact. energy: 0.753 local terms energy: -133.332991 where: bonds (distance) C4'-P energy: -16.625 bonds (distance) P-C4' energy: -25.494 flat angles C4'-P-C4' energy: -32.316 flat angles P-C4'-P energy: -21.696 tors. eta vs tors. theta energy: -37.202 Dist. restrs. and SS energy: 3.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -489.994212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.994212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.291903 (E_RNA) where: Base-Base interactions energy: -372.220 where: short stacking energy: -137.622 Base-Backbone interact. energy: -0.009 local terms energy: -121.062597 where: bonds (distance) C4'-P energy: -17.645 bonds (distance) P-C4' energy: -18.205 flat angles C4'-P-C4' energy: -30.791 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -35.945 Dist. restrs. and SS energy: 3.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -462.048188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.048188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.514481 (E_RNA) where: Base-Base interactions energy: -347.183 where: short stacking energy: -128.380 Base-Backbone interact. energy: -0.813 local terms energy: -115.518282 where: bonds (distance) C4'-P energy: -17.917 bonds (distance) P-C4' energy: -28.458 flat angles C4'-P-C4' energy: -23.733 flat angles P-C4'-P energy: -10.935 tors. eta vs tors. theta energy: -34.475 Dist. restrs. and SS energy: 1.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -597.114814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.114814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.375751 (E_RNA) where: Base-Base interactions energy: -442.926 where: short stacking energy: -170.037 Base-Backbone interact. energy: 0.076 local terms energy: -154.525825 where: bonds (distance) C4'-P energy: -20.002 bonds (distance) P-C4' energy: -24.562 flat angles C4'-P-C4' energy: -30.825 flat angles P-C4'-P energy: -27.176 tors. eta vs tors. theta energy: -51.961 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: 5 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -599.832193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.832193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.149299 (E_RNA) where: Base-Base interactions energy: -437.216 where: short stacking energy: -168.535 Base-Backbone interact. energy: -0.575 local terms energy: -163.322478 where: bonds (distance) C4'-P energy: -29.038 bonds (distance) P-C4' energy: -24.264 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -27.052 tors. eta vs tors. theta energy: -52.137 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.964 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -590.214612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.214612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.414747 (E_RNA) where: Base-Base interactions energy: -424.896 where: short stacking energy: -164.770 Base-Backbone interact. energy: -0.003 local terms energy: -165.516103 where: bonds (distance) C4'-P energy: -30.518 bonds (distance) P-C4' energy: -29.345 flat angles C4'-P-C4' energy: -32.377 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -49.687 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: 4, replica: 2 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -581.279121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.279121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.434873 (E_RNA) where: Base-Base interactions energy: -431.270 where: short stacking energy: -164.083 Base-Backbone interact. energy: -0.002 local terms energy: -150.162358 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -26.920 flat angles C4'-P-C4' energy: -30.128 flat angles P-C4'-P energy: -21.826 tors. eta vs tors. theta energy: -49.120 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -553.397845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.397845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.627117 (E_RNA) where: Base-Base interactions energy: -404.980 where: short stacking energy: -149.221 Base-Backbone interact. energy: -0.684 local terms energy: -147.962847 where: bonds (distance) C4'-P energy: -24.825 bonds (distance) P-C4' energy: -30.597 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -19.504 tors. eta vs tors. theta energy: -41.815 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -555.887991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.887991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.095559 (E_RNA) where: Base-Base interactions energy: -405.666 where: short stacking energy: -157.284 Base-Backbone interact. energy: -0.044 local terms energy: -151.238139 where: bonds (distance) C4'-P energy: -28.166 bonds (distance) P-C4' energy: -27.243 flat angles C4'-P-C4' energy: -32.286 flat angles P-C4'-P energy: -21.282 tors. eta vs tors. theta energy: -42.261 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.853 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -560.478357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.478357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.221656 (E_RNA) where: Base-Base interactions energy: -409.512 where: short stacking energy: -151.103 Base-Backbone interact. energy: -0.003 local terms energy: -151.750564 where: bonds (distance) C4'-P energy: -17.674 bonds (distance) P-C4' energy: -27.633 flat angles C4'-P-C4' energy: -31.129 flat angles P-C4'-P energy: -28.865 tors. eta vs tors. theta energy: -46.450 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -494.333285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.333285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.621914 (E_RNA) where: Base-Base interactions energy: -385.893 where: short stacking energy: -139.996 Base-Backbone interact. energy: -0.102 local terms energy: -111.224395 where: bonds (distance) C4'-P energy: -20.709 bonds (distance) P-C4' energy: -18.860 flat angles C4'-P-C4' energy: -24.566 flat angles P-C4'-P energy: -14.066 tors. eta vs tors. theta energy: -33.024 Dist. restrs. and SS energy: 2.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.598 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -497.231202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.231202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.467946 (E_RNA) where: Base-Base interactions energy: -368.935 where: short stacking energy: -132.365 Base-Backbone interact. energy: 1.909 local terms energy: -133.441982 where: bonds (distance) C4'-P energy: -25.358 bonds (distance) P-C4' energy: -21.222 flat angles C4'-P-C4' energy: -26.168 flat angles P-C4'-P energy: -24.852 tors. eta vs tors. theta energy: -35.843 Dist. restrs. and SS energy: 3.237 (S_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: 217 Temperature: 1.350000 Total energy: -459.808535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.808535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.062489 (E_RNA) where: Base-Base interactions energy: -334.532 where: short stacking energy: -123.769 Base-Backbone interact. energy: 0.232 local terms energy: -131.762879 where: bonds (distance) C4'-P energy: -28.185 bonds (distance) P-C4' energy: -27.733 flat angles C4'-P-C4' energy: -26.558 flat angles P-C4'-P energy: -16.074 tors. eta vs tors. theta energy: -33.214 Dist. restrs. and SS energy: 6.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -609.219366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.219366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.252765 (E_RNA) where: Base-Base interactions energy: -442.669 where: short stacking energy: -166.415 Base-Backbone interact. energy: -0.001 local terms energy: -166.583318 where: bonds (distance) C4'-P energy: -29.786 bonds (distance) P-C4' energy: -29.749 flat angles C4'-P-C4' energy: -30.763 flat angles P-C4'-P energy: -25.447 tors. eta vs tors. theta energy: -50.838 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -601.640528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.640528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.966713 (E_RNA) where: Base-Base interactions energy: -437.355 where: short stacking energy: -166.136 Base-Backbone interact. energy: -0.001 local terms energy: -164.610277 where: bonds (distance) C4'-P energy: -27.215 bonds (distance) P-C4' energy: -26.982 flat angles C4'-P-C4' energy: -34.909 flat angles P-C4'-P energy: -27.100 tors. eta vs tors. theta energy: -48.404 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: 218 Temperature: 1.000000 Total energy: -577.089541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.089541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.396667 (E_RNA) where: Base-Base interactions energy: -428.089 where: short stacking energy: -163.763 Base-Backbone interact. energy: 1.414 local terms energy: -150.722194 where: bonds (distance) C4'-P energy: -28.015 bonds (distance) P-C4' energy: -28.657 flat angles C4'-P-C4' energy: -28.221 flat angles P-C4'-P energy: -21.359 tors. eta vs tors. theta energy: -44.471 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -586.342399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.342399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.607874 (E_RNA) where: Base-Base interactions energy: -419.110 where: short stacking energy: -155.628 Base-Backbone interact. energy: -0.000 local terms energy: -167.497102 where: bonds (distance) C4'-P energy: -28.963 bonds (distance) P-C4' energy: -31.028 flat angles C4'-P-C4' energy: -30.181 flat angles P-C4'-P energy: -27.430 tors. eta vs tors. theta energy: -49.896 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: 6 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -542.026335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.026335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.917429 (E_RNA) where: Base-Base interactions energy: -396.661 where: short stacking energy: -140.340 Base-Backbone interact. energy: -1.595 local terms energy: -145.660967 where: bonds (distance) C4'-P energy: -28.379 bonds (distance) P-C4' energy: -24.531 flat angles C4'-P-C4' energy: -34.244 flat angles P-C4'-P energy: -18.754 tors. eta vs tors. theta energy: -39.753 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: 6, replica: 10 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -553.753229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.753229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.330184 (E_RNA) where: Base-Base interactions energy: -408.444 where: short stacking energy: -156.788 Base-Backbone interact. energy: 0.253 local terms energy: -146.138822 where: bonds (distance) C4'-P energy: -29.182 bonds (distance) P-C4' energy: -21.710 flat angles C4'-P-C4' energy: -32.737 flat angles P-C4'-P energy: -18.918 tors. eta vs tors. theta energy: -43.592 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -562.763284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.763284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.112751 (E_RNA) where: Base-Base interactions energy: -422.285 where: short stacking energy: -158.708 Base-Backbone interact. energy: -0.006 local terms energy: -140.822437 where: bonds (distance) C4'-P energy: -13.513 bonds (distance) P-C4' energy: -28.264 flat angles C4'-P-C4' energy: -27.455 flat angles P-C4'-P energy: -23.442 tors. eta vs tors. theta energy: -48.148 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: 7 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -487.125630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.125630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.837651 (E_RNA) where: Base-Base interactions energy: -347.746 where: short stacking energy: -127.307 Base-Backbone interact. energy: 0.556 local terms energy: -144.064874 where: bonds (distance) C4'-P energy: -26.964 bonds (distance) P-C4' energy: -25.488 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -24.807 tors. eta vs tors. theta energy: -36.953 Dist. restrs. and SS energy: 3.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -456.718255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.718255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.333438 (E_RNA) where: Base-Base interactions energy: -343.110 where: short stacking energy: -127.766 Base-Backbone interact. energy: 2.616 local terms energy: -119.839533 where: bonds (distance) C4'-P energy: -19.695 bonds (distance) P-C4' energy: -23.351 flat angles C4'-P-C4' energy: -28.571 flat angles P-C4'-P energy: -11.832 tors. eta vs tors. theta energy: -36.391 Dist. restrs. and SS energy: 3.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -483.411881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.411881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.651726 (E_RNA) where: Base-Base interactions energy: -373.044 where: short stacking energy: -144.782 Base-Backbone interact. energy: -0.717 local terms energy: -112.120875 where: bonds (distance) C4'-P energy: -13.195 bonds (distance) P-C4' energy: -12.236 flat angles C4'-P-C4' energy: -29.736 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -36.939 Dist. restrs. and SS energy: 2.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -607.961329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.961329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.311221 (E_RNA) where: Base-Base interactions energy: -438.562 where: short stacking energy: -170.340 Base-Backbone interact. energy: -0.480 local terms energy: -169.923209 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -31.058 flat angles C4'-P-C4' energy: -35.328 flat angles P-C4'-P energy: -27.184 tors. eta vs tors. theta energy: -48.923 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.654 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -601.510066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.510066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.782165 (E_RNA) where: Base-Base interactions energy: -432.245 where: short stacking energy: -163.932 Base-Backbone interact. energy: -0.001 local terms energy: -169.535534 where: bonds (distance) C4'-P energy: -28.292 bonds (distance) P-C4' energy: -33.859 flat angles C4'-P-C4' energy: -29.673 flat angles P-C4'-P energy: -27.679 tors. eta vs tors. theta energy: -50.033 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -589.264304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.264304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.743183 (E_RNA) where: Base-Base interactions energy: -430.392 where: short stacking energy: -164.572 Base-Backbone interact. energy: -0.006 local terms energy: -159.345053 where: bonds (distance) C4'-P energy: -22.766 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -32.116 flat angles P-C4'-P energy: -26.677 tors. eta vs tors. theta energy: -52.066 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -589.499603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.499603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.692675 (E_RNA) where: Base-Base interactions energy: -429.279 where: short stacking energy: -167.231 Base-Backbone interact. energy: -0.006 local terms energy: -160.407605 where: bonds (distance) C4'-P energy: -29.033 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -36.313 flat angles P-C4'-P energy: -20.439 tors. eta vs tors. theta energy: -49.525 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: 219 Temperature: 1.100000 Total energy: -528.292177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.292177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.253006 (E_RNA) where: Base-Base interactions energy: -394.243 where: short stacking energy: -145.821 Base-Backbone interact. energy: 6.500 local terms energy: -142.509820 where: bonds (distance) C4'-P energy: -25.600 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -28.825 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -41.764 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: 6, replica: 3 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -561.294823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.294823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.545861 (E_RNA) where: Base-Base interactions energy: -417.258 where: short stacking energy: -157.854 Base-Backbone interact. energy: -0.004 local terms energy: -144.284175 where: bonds (distance) C4'-P energy: -22.013 bonds (distance) P-C4' energy: -32.570 flat angles C4'-P-C4' energy: -24.400 flat angles P-C4'-P energy: -19.934 tors. eta vs tors. theta energy: -45.367 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -536.200101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.200101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.713111 (E_RNA) where: Base-Base interactions energy: -395.843 where: short stacking energy: -144.902 Base-Backbone interact. energy: -0.055 local terms energy: -140.814945 where: bonds (distance) C4'-P energy: -25.391 bonds (distance) P-C4' energy: -26.751 flat angles C4'-P-C4' energy: -26.483 flat angles P-C4'-P energy: -19.206 tors. eta vs tors. theta energy: -42.984 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: 8, replica: 9 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -489.068676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.068676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.461727 (E_RNA) where: Base-Base interactions energy: -366.501 where: short stacking energy: -141.482 Base-Backbone interact. energy: 1.037 local terms energy: -126.998167 where: bonds (distance) C4'-P energy: -19.788 bonds (distance) P-C4' energy: -22.715 flat angles C4'-P-C4' energy: -30.246 flat angles P-C4'-P energy: -19.649 tors. eta vs tors. theta energy: -34.600 Dist. restrs. and SS energy: 3.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -482.826373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.826373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.893929 (E_RNA) where: Base-Base interactions energy: -372.080 where: short stacking energy: -144.123 Base-Backbone interact. energy: 0.574 local terms energy: -116.719583 where: bonds (distance) C4'-P energy: -20.319 bonds (distance) P-C4' energy: -20.799 flat angles C4'-P-C4' energy: -25.018 flat angles P-C4'-P energy: -13.796 tors. eta vs tors. theta energy: -36.787 Dist. restrs. and SS energy: 5.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -493.429573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.429573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.317007 (E_RNA) where: Base-Base interactions energy: -375.457 where: short stacking energy: -138.766 Base-Backbone interact. energy: 0.322 local terms energy: -119.181805 where: bonds (distance) C4'-P energy: -20.264 bonds (distance) P-C4' energy: -18.224 flat angles C4'-P-C4' energy: -25.782 flat angles P-C4'-P energy: -19.175 tors. eta vs tors. theta energy: -35.736 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -607.118220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.118220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.307964 (E_RNA) where: Base-Base interactions energy: -437.718 where: short stacking energy: -166.604 Base-Backbone interact. energy: -0.000 local terms energy: -169.589623 where: bonds (distance) C4'-P energy: -28.656 bonds (distance) P-C4' energy: -28.167 flat angles C4'-P-C4' energy: -35.336 flat angles P-C4'-P energy: -26.807 tors. eta vs tors. theta energy: -50.624 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -602.228412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.228412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.390070 (E_RNA) where: Base-Base interactions energy: -433.748 where: short stacking energy: -166.168 Base-Backbone interact. energy: -0.002 local terms energy: -171.120138 where: bonds (distance) C4'-P energy: -27.639 bonds (distance) P-C4' energy: -30.310 flat angles C4'-P-C4' energy: -32.078 flat angles P-C4'-P energy: -30.831 tors. eta vs tors. theta energy: -50.262 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.480 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -596.408307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.408307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.684404 (E_RNA) where: Base-Base interactions energy: -430.411 where: short stacking energy: -166.037 Base-Backbone interact. energy: -0.041 local terms energy: -166.232117 where: bonds (distance) C4'-P energy: -28.414 bonds (distance) P-C4' energy: -26.229 flat angles C4'-P-C4' energy: -35.955 flat angles P-C4'-P energy: -24.321 tors. eta vs tors. theta energy: -51.313 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: 2 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -581.978767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.978767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.704511 (E_RNA) where: Base-Base interactions energy: -426.155 where: short stacking energy: -158.762 Base-Backbone interact. energy: -0.180 local terms energy: -156.498407 where: bonds (distance) C4'-P energy: -27.097 bonds (distance) P-C4' energy: -24.232 flat angles C4'-P-C4' energy: -28.773 flat angles P-C4'-P energy: -25.421 tors. eta vs tors. theta energy: -50.975 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -566.612387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.612387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.671846 (E_RNA) where: Base-Base interactions energy: -420.002 where: short stacking energy: -155.140 Base-Backbone interact. energy: -0.041 local terms energy: -146.628787 where: bonds (distance) C4'-P energy: -15.619 bonds (distance) P-C4' energy: -23.132 flat angles C4'-P-C4' energy: -31.811 flat angles P-C4'-P energy: -26.387 tors. eta vs tors. theta energy: -49.680 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -524.378741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.378741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.572790 (E_RNA) where: Base-Base interactions energy: -391.462 where: short stacking energy: -146.500 Base-Backbone interact. energy: 0.468 local terms energy: -135.038879 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -25.139 flat angles C4'-P-C4' energy: -27.318 flat angles P-C4'-P energy: -20.709 tors. eta vs tors. theta energy: -38.192 Dist. restrs. and SS energy: 1.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -475.992247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.992247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.315183 (E_RNA) where: Base-Base interactions energy: -352.550 where: short stacking energy: -128.157 Base-Backbone interact. energy: 0.280 local terms energy: -128.045416 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -21.674 flat angles C4'-P-C4' energy: -29.245 flat angles P-C4'-P energy: -15.845 tors. eta vs tors. theta energy: -36.413 Dist. restrs. and SS energy: 4.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -542.279117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.279117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.765327 (E_RNA) where: Base-Base interactions energy: -417.029 where: short stacking energy: -157.535 Base-Backbone interact. energy: 4.949 local terms energy: -130.685103 where: bonds (distance) C4'-P energy: -22.683 bonds (distance) P-C4' energy: -16.653 flat angles C4'-P-C4' energy: -29.542 flat angles P-C4'-P energy: -19.748 tors. eta vs tors. theta energy: -42.059 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: 7 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -484.044546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.044546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.250745 (E_RNA) where: Base-Base interactions energy: -365.979 where: short stacking energy: -133.777 Base-Backbone interact. energy: -0.612 local terms energy: -123.783662 where: bonds (distance) C4'-P energy: -17.943 bonds (distance) P-C4' energy: -26.166 flat angles C4'-P-C4' energy: -28.110 flat angles P-C4'-P energy: -16.503 tors. eta vs tors. theta energy: -35.061 Dist. restrs. and SS energy: 6.206 (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: 1 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -497.565487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.565487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.500840 (E_RNA) where: Base-Base interactions energy: -371.206 where: short stacking energy: -133.763 Base-Backbone interact. energy: 0.332 local terms energy: -129.626780 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -25.552 flat angles C4'-P-C4' energy: -25.338 flat angles P-C4'-P energy: -18.568 tors. eta vs tors. theta energy: -34.307 Dist. restrs. and SS energy: 2.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -603.718729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.718729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.829003 (E_RNA) where: Base-Base interactions energy: -434.981 where: short stacking energy: -161.668 Base-Backbone interact. energy: -0.001 local terms energy: -168.847016 where: bonds (distance) C4'-P energy: -30.834 bonds (distance) P-C4' energy: -29.659 flat angles C4'-P-C4' energy: -33.674 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: -52.775 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: 221 Temperature: 0.950000 Total energy: -602.994515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.994515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.266708 (E_RNA) where: Base-Base interactions energy: -441.912 where: short stacking energy: -168.215 Base-Backbone interact. energy: -0.000 local terms energy: -162.489041 where: bonds (distance) C4'-P energy: -27.655 bonds (distance) P-C4' energy: -29.502 flat angles C4'-P-C4' energy: -33.240 flat angles P-C4'-P energy: -23.718 tors. eta vs tors. theta energy: -48.374 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.135 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -590.106811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.106811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.365606 (E_RNA) where: Base-Base interactions energy: -430.155 where: short stacking energy: -161.764 Base-Backbone interact. energy: -0.001 local terms energy: -160.209787 where: bonds (distance) C4'-P energy: -23.476 bonds (distance) P-C4' energy: -29.618 flat angles C4'-P-C4' energy: -32.798 flat angles P-C4'-P energy: -24.964 tors. eta vs tors. theta energy: -49.354 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -581.739168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.739168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.948843 (E_RNA) where: Base-Base interactions energy: -422.762 where: short stacking energy: -161.283 Base-Backbone interact. energy: -0.001 local terms energy: -159.186317 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -24.037 flat angles C4'-P-C4' energy: -33.245 flat angles P-C4'-P energy: -27.326 tors. eta vs tors. theta energy: -49.591 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: 5, replica: 2 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -568.859239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.859239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.321683 (E_RNA) where: Base-Base interactions energy: -418.209 where: short stacking energy: -157.478 Base-Backbone interact. energy: -0.006 local terms energy: -151.106508 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -29.884 flat angles C4'-P-C4' energy: -27.217 flat angles P-C4'-P energy: -24.545 tors. eta vs tors. theta energy: -47.843 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -483.612704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.612704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.605320 (E_RNA) where: Base-Base interactions energy: -370.674 where: short stacking energy: -139.791 Base-Backbone interact. energy: -1.321 local terms energy: -115.610517 where: bonds (distance) C4'-P energy: -15.823 bonds (distance) P-C4' energy: -14.525 flat angles C4'-P-C4' energy: -27.878 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -35.875 Dist. restrs. and SS energy: 3.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -510.452565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.452565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.172937 (E_RNA) where: Base-Base interactions energy: -383.844 where: short stacking energy: -141.688 Base-Backbone interact. energy: 1.300 local terms energy: -134.060898 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -24.169 flat angles C4'-P-C4' energy: -28.164 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -35.920 Dist. restrs. and SS energy: 4.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.432 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -534.094614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.094614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.608716 (E_RNA) where: Base-Base interactions energy: -404.216 where: short stacking energy: -152.173 Base-Backbone interact. energy: 1.137 local terms energy: -132.554739 where: bonds (distance) C4'-P energy: -15.256 bonds (distance) P-C4' energy: -26.323 flat angles C4'-P-C4' energy: -28.450 flat angles P-C4'-P energy: -18.796 tors. eta vs tors. theta energy: -43.729 Dist. restrs. and SS energy: 0.514 (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: 221 Temperature: 1.300000 Total energy: -504.552713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.552713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.652176 (E_RNA) where: Base-Base interactions energy: -375.621 where: short stacking energy: -138.164 Base-Backbone interact. energy: -0.270 local terms energy: -130.760823 where: bonds (distance) C4'-P energy: -23.556 bonds (distance) P-C4' energy: -17.748 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -19.431 tors. eta vs tors. theta energy: -39.315 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: 10, replica: 1 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -501.710434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.710434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.658614 (E_RNA) where: Base-Base interactions energy: -376.942 where: short stacking energy: -137.177 Base-Backbone interact. energy: 0.098 local terms energy: -125.814555 where: bonds (distance) C4'-P energy: -15.159 bonds (distance) P-C4' energy: -24.929 flat angles C4'-P-C4' energy: -28.016 flat angles P-C4'-P energy: -20.673 tors. eta vs tors. theta energy: -37.038 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -605.637321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.637321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.900213 (E_RNA) where: Base-Base interactions energy: -436.968 where: short stacking energy: -166.849 Base-Backbone interact. energy: -0.000 local terms energy: -170.143856 where: bonds (distance) C4'-P energy: -30.640 bonds (distance) P-C4' energy: -33.726 flat angles C4'-P-C4' energy: -30.055 flat angles P-C4'-P energy: -25.726 tors. eta vs tors. theta energy: -49.997 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.212 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -594.427693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.427693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.722179 (E_RNA) where: Base-Base interactions energy: -434.300 where: short stacking energy: -163.766 Base-Backbone interact. energy: -0.152 local terms energy: -160.270930 where: bonds (distance) C4'-P energy: -22.419 bonds (distance) P-C4' energy: -29.957 flat angles C4'-P-C4' energy: -33.270 flat angles P-C4'-P energy: -24.956 tors. eta vs tors. theta energy: -49.669 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -594.497625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.497625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.693197 (E_RNA) where: Base-Base interactions energy: -433.330 where: short stacking energy: -166.520 Base-Backbone interact. energy: -0.043 local terms energy: -161.319813 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -32.999 flat angles C4'-P-C4' energy: -29.938 flat angles P-C4'-P energy: -25.749 tors. eta vs tors. theta energy: -49.343 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: 4 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -578.391546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.391546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.811154 (E_RNA) where: Base-Base interactions energy: -422.304 where: short stacking energy: -156.825 Base-Backbone interact. energy: -0.001 local terms energy: -156.506810 where: bonds (distance) C4'-P energy: -25.230 bonds (distance) P-C4' energy: -29.125 flat angles C4'-P-C4' energy: -29.512 flat angles P-C4'-P energy: -23.734 tors. eta vs tors. theta energy: -48.906 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -574.356332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.356332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.576247 (E_RNA) where: Base-Base interactions energy: -429.380 where: short stacking energy: -163.828 Base-Backbone interact. energy: -0.148 local terms energy: -145.451232 where: bonds (distance) C4'-P energy: -19.971 bonds (distance) P-C4' energy: -24.004 flat angles C4'-P-C4' energy: -32.582 flat angles P-C4'-P energy: -18.679 tors. eta vs tors. theta energy: -50.216 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: 6, replica: 9 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -491.621754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.621754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.721630 (E_RNA) where: Base-Base interactions energy: -364.091 where: short stacking energy: -136.733 Base-Backbone interact. energy: -0.007 local terms energy: -132.623122 where: bonds (distance) C4'-P energy: -25.989 bonds (distance) P-C4' energy: -20.741 flat angles C4'-P-C4' energy: -29.272 flat angles P-C4'-P energy: -22.345 tors. eta vs tors. theta energy: -34.276 Dist. restrs. and SS energy: 5.100 (S_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: -549.262216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.262216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.445838 (E_RNA) where: Base-Base interactions energy: -397.089 where: short stacking energy: -153.603 Base-Backbone interact. energy: 5.058 local terms energy: -157.414334 where: bonds (distance) C4'-P energy: -29.130 bonds (distance) P-C4' energy: -33.042 flat angles C4'-P-C4' energy: -29.126 flat angles P-C4'-P energy: -23.472 tors. eta vs tors. theta energy: -42.645 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: 6 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -509.180529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.180529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.891641 (E_RNA) where: Base-Base interactions energy: -379.371 where: short stacking energy: -141.281 Base-Backbone interact. energy: -0.140 local terms energy: -134.380604 where: bonds (distance) C4'-P energy: -21.853 bonds (distance) P-C4' energy: -29.391 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -16.855 tors. eta vs tors. theta energy: -35.493 Dist. restrs. and SS energy: 4.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -519.376692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.376692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.220433 (E_RNA) where: Base-Base interactions energy: -382.101 where: short stacking energy: -143.505 Base-Backbone interact. energy: -0.357 local terms energy: -138.761994 where: bonds (distance) C4'-P energy: -21.706 bonds (distance) P-C4' energy: -30.860 flat angles C4'-P-C4' energy: -31.765 flat angles P-C4'-P energy: -17.295 tors. eta vs tors. theta energy: -37.136 Dist. restrs. and SS energy: 1.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -494.271245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.271245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.466827 (E_RNA) where: Base-Base interactions energy: -378.040 where: short stacking energy: -135.654 Base-Backbone interact. energy: -0.018 local terms energy: -117.408561 where: bonds (distance) C4'-P energy: -13.829 bonds (distance) P-C4' energy: -31.346 flat angles C4'-P-C4' energy: -23.018 flat angles P-C4'-P energy: -15.330 tors. eta vs tors. theta energy: -33.885 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: 1, replica: 5 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -607.724243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.724243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.774233 (E_RNA) where: Base-Base interactions energy: -451.202 where: short stacking energy: -171.630 Base-Backbone interact. energy: -0.000 local terms energy: -156.572170 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -24.147 flat angles C4'-P-C4' energy: -31.139 flat angles P-C4'-P energy: -28.151 tors. eta vs tors. theta energy: -49.368 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -597.695246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.695246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.025531 (E_RNA) where: Base-Base interactions energy: -430.547 where: short stacking energy: -163.480 Base-Backbone interact. energy: -0.002 local terms energy: -167.477018 where: bonds (distance) C4'-P energy: -25.516 bonds (distance) P-C4' energy: -29.633 flat angles C4'-P-C4' energy: -33.811 flat angles P-C4'-P energy: -26.797 tors. eta vs tors. theta energy: -51.720 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: 8 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -599.189742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.189742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.676319 (E_RNA) where: Base-Base interactions energy: -444.469 where: short stacking energy: -166.373 Base-Backbone interact. energy: -0.001 local terms energy: -155.205999 where: bonds (distance) C4'-P energy: -25.981 bonds (distance) P-C4' energy: -24.939 flat angles C4'-P-C4' energy: -32.562 flat angles P-C4'-P energy: -21.945 tors. eta vs tors. theta energy: -49.779 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -581.701978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.701978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.380233 (E_RNA) where: Base-Base interactions energy: -419.470 where: short stacking energy: -160.576 Base-Backbone interact. energy: -0.001 local terms energy: -162.909039 where: bonds (distance) C4'-P energy: -22.990 bonds (distance) P-C4' energy: -30.033 flat angles C4'-P-C4' energy: -33.472 flat angles P-C4'-P energy: -25.399 tors. eta vs tors. theta energy: -51.015 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -574.073094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.073094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.357897 (E_RNA) where: Base-Base interactions energy: -430.127 where: short stacking energy: -161.293 Base-Backbone interact. energy: -0.001 local terms energy: -144.229664 where: bonds (distance) C4'-P energy: -20.906 bonds (distance) P-C4' energy: -22.734 flat angles C4'-P-C4' energy: -30.678 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: -45.347 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: 223 Temperature: 1.150000 Total energy: -545.974707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.974707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.644425 (E_RNA) where: Base-Base interactions energy: -394.492 where: short stacking energy: -144.059 Base-Backbone interact. energy: 4.183 local terms energy: -156.335469 where: bonds (distance) C4'-P energy: -29.903 bonds (distance) P-C4' energy: -31.130 flat angles C4'-P-C4' energy: -29.051 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -43.607 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -497.841168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.841168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.752111 (E_RNA) where: Base-Base interactions energy: -370.120 where: short stacking energy: -130.368 Base-Backbone interact. energy: -0.865 local terms energy: -128.766354 where: bonds (distance) C4'-P energy: -27.553 bonds (distance) P-C4' energy: -22.345 flat angles C4'-P-C4' energy: -28.118 flat angles P-C4'-P energy: -14.754 tors. eta vs tors. theta energy: -35.996 Dist. restrs. and SS energy: 1.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -512.139003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.139003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.544814 (E_RNA) where: Base-Base interactions energy: -378.920 where: short stacking energy: -139.617 Base-Backbone interact. energy: -0.636 local terms energy: -133.988371 where: bonds (distance) C4'-P energy: -21.474 bonds (distance) P-C4' energy: -21.628 flat angles C4'-P-C4' energy: -29.834 flat angles P-C4'-P energy: -19.551 tors. eta vs tors. theta energy: -41.501 Dist. restrs. and SS energy: 1.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -493.525455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.525455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.510731 (E_RNA) where: Base-Base interactions energy: -370.231 where: short stacking energy: -132.576 Base-Backbone interact. energy: -0.110 local terms energy: -126.008452 where: bonds (distance) C4'-P energy: -22.102 bonds (distance) P-C4' energy: -25.049 flat angles C4'-P-C4' energy: -25.378 flat angles P-C4'-P energy: -20.224 tors. eta vs tors. theta energy: -33.255 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.838 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -497.420671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.420671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.089866 (E_RNA) where: Base-Base interactions energy: -373.644 where: short stacking energy: -141.797 Base-Backbone interact. energy: -0.448 local terms energy: -126.997809 where: bonds (distance) C4'-P energy: -20.314 bonds (distance) P-C4' energy: -16.223 flat angles C4'-P-C4' energy: -30.769 flat angles P-C4'-P energy: -19.960 tors. eta vs tors. theta energy: -39.731 Dist. restrs. and SS energy: 3.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -600.939205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.939205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.213379 (E_RNA) where: Base-Base interactions energy: -445.335 where: short stacking energy: -175.355 Base-Backbone interact. energy: -0.000 local terms energy: -155.877664 where: bonds (distance) C4'-P energy: -31.050 bonds (distance) P-C4' energy: -18.346 flat angles C4'-P-C4' energy: -33.159 flat angles P-C4'-P energy: -24.107 tors. eta vs tors. theta energy: -49.216 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: 5 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -598.708142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.708142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.906317 (E_RNA) where: Base-Base interactions energy: -435.245 where: short stacking energy: -171.940 Base-Backbone interact. energy: -0.122 local terms energy: -163.840923 where: bonds (distance) C4'-P energy: -26.381 bonds (distance) P-C4' energy: -31.351 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -24.234 tors. eta vs tors. theta energy: -51.120 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -592.964938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.964938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.501321 (E_RNA) where: Base-Base interactions energy: -428.295 where: short stacking energy: -162.922 Base-Backbone interact. energy: -0.000 local terms energy: -165.206562 where: bonds (distance) C4'-P energy: -20.572 bonds (distance) P-C4' energy: -30.751 flat angles C4'-P-C4' energy: -34.214 flat angles P-C4'-P energy: -29.440 tors. eta vs tors. theta energy: -50.230 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -585.312223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.312223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.439707 (E_RNA) where: Base-Base interactions energy: -436.166 where: short stacking energy: -162.400 Base-Backbone interact. energy: -0.012 local terms energy: -149.262057 where: bonds (distance) C4'-P energy: -19.342 bonds (distance) P-C4' energy: -24.736 flat angles C4'-P-C4' energy: -32.052 flat angles P-C4'-P energy: -23.575 tors. eta vs tors. theta energy: -49.556 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -588.974234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.974234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.376288 (E_RNA) where: Base-Base interactions energy: -434.668 where: short stacking energy: -172.275 Base-Backbone interact. energy: -0.002 local terms energy: -154.706856 where: bonds (distance) C4'-P energy: -20.818 bonds (distance) P-C4' energy: -26.828 flat angles C4'-P-C4' energy: -31.683 flat angles P-C4'-P energy: -24.760 tors. eta vs tors. theta energy: -50.617 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: 224 Temperature: 1.150000 Total energy: -550.565352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.565352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.891843 (E_RNA) where: Base-Base interactions energy: -415.110 where: short stacking energy: -153.678 Base-Backbone interact. energy: 1.362 local terms energy: -137.143667 where: bonds (distance) C4'-P energy: -25.540 bonds (distance) P-C4' energy: -16.148 flat angles C4'-P-C4' energy: -31.897 flat angles P-C4'-P energy: -19.855 tors. eta vs tors. theta energy: -43.704 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -533.842191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.842191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.670985 (E_RNA) where: Base-Base interactions energy: -398.604 where: short stacking energy: -149.927 Base-Backbone interact. energy: 0.929 local terms energy: -136.995625 where: bonds (distance) C4'-P energy: -17.620 bonds (distance) P-C4' energy: -27.833 flat angles C4'-P-C4' energy: -33.053 flat angles P-C4'-P energy: -21.860 tors. eta vs tors. theta energy: -36.629 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: 8, replica: 9 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -475.808155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.808155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.359936 (E_RNA) where: Base-Base interactions energy: -355.210 where: short stacking energy: -127.666 Base-Backbone interact. energy: -0.224 local terms energy: -122.925646 where: bonds (distance) C4'-P energy: -17.621 bonds (distance) P-C4' energy: -25.621 flat angles C4'-P-C4' energy: -32.048 flat angles P-C4'-P energy: -13.054 tors. eta vs tors. theta energy: -34.582 Dist. restrs. and SS energy: 2.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -485.461214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.461214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.693451 (E_RNA) where: Base-Base interactions energy: -360.656 where: short stacking energy: -132.448 Base-Backbone interact. energy: -0.026 local terms energy: -129.011615 where: bonds (distance) C4'-P energy: -20.524 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -28.675 flat angles P-C4'-P energy: -18.819 tors. eta vs tors. theta energy: -36.333 Dist. restrs. and SS energy: 4.232 (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: 6 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -474.954304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.954304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.547211 (E_RNA) where: Base-Base interactions energy: -360.769 where: short stacking energy: -132.293 Base-Backbone interact. energy: 1.095 local terms energy: -118.797231 where: bonds (distance) C4'-P energy: -19.556 bonds (distance) P-C4' energy: -16.417 flat angles C4'-P-C4' energy: -25.938 flat angles P-C4'-P energy: -19.929 tors. eta vs tors. theta energy: -36.958 Dist. restrs. and SS energy: 1.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.925 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -601.268375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.268375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.410219 (E_RNA) where: Base-Base interactions energy: -438.547 where: short stacking energy: -166.321 Base-Backbone interact. energy: -0.002 local terms energy: -162.861213 where: bonds (distance) C4'-P energy: -27.462 bonds (distance) P-C4' energy: -24.313 flat angles C4'-P-C4' energy: -34.535 flat angles P-C4'-P energy: -25.023 tors. eta vs tors. theta energy: -51.528 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: 225 Temperature: 0.950000 Total energy: -601.459712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.459712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.585820 (E_RNA) where: Base-Base interactions energy: -442.285 where: short stacking energy: -170.914 Base-Backbone interact. energy: -0.005 local terms energy: -159.717039 where: bonds (distance) C4'-P energy: -26.736 bonds (distance) P-C4' energy: -25.960 flat angles C4'-P-C4' energy: -32.196 flat angles P-C4'-P energy: -24.225 tors. eta vs tors. theta energy: -50.600 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -588.676707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.676707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.117934 (E_RNA) where: Base-Base interactions energy: -427.217 where: short stacking energy: -165.819 Base-Backbone interact. energy: -0.001 local terms energy: -161.900290 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -29.239 flat angles C4'-P-C4' energy: -33.340 flat angles P-C4'-P energy: -24.782 tors. eta vs tors. theta energy: -51.015 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -585.235234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.235234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.385570 (E_RNA) where: Base-Base interactions energy: -433.713 where: short stacking energy: -164.208 Base-Backbone interact. energy: -0.001 local terms energy: -151.672236 where: bonds (distance) C4'-P energy: -21.708 bonds (distance) P-C4' energy: -25.811 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -24.954 tors. eta vs tors. theta energy: -47.391 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: 225 Temperature: 1.100000 Total energy: -578.901603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.901603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.977124 (E_RNA) where: Base-Base interactions energy: -421.742 where: short stacking energy: -158.820 Base-Backbone interact. energy: -0.006 local terms energy: -157.228852 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -26.579 flat angles C4'-P-C4' energy: -32.441 flat angles P-C4'-P energy: -22.519 tors. eta vs tors. theta energy: -50.176 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: 6, replica: 1 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -525.562093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.562093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.319439 (E_RNA) where: Base-Base interactions energy: -400.156 where: short stacking energy: -148.449 Base-Backbone interact. energy: -0.662 local terms energy: -125.501962 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -15.085 flat angles C4'-P-C4' energy: -30.173 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -37.388 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -536.718390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.718390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.861232 (E_RNA) where: Base-Base interactions energy: -399.579 where: short stacking energy: -137.004 Base-Backbone interact. energy: 0.082 local terms energy: -137.364797 where: bonds (distance) C4'-P energy: -17.126 bonds (distance) P-C4' energy: -23.283 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -23.391 tors. eta vs tors. theta energy: -40.510 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -498.837756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.837756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.560143 (E_RNA) where: Base-Base interactions energy: -370.749 where: short stacking energy: -132.101 Base-Backbone interact. energy: 3.046 local terms energy: -132.004283 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -27.924 flat angles C4'-P-C4' energy: -18.283 flat angles P-C4'-P energy: -23.088 tors. eta vs tors. theta energy: -34.956 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -466.523589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.523589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.669645 (E_RNA) where: Base-Base interactions energy: -344.596 where: short stacking energy: -129.262 Base-Backbone interact. energy: 0.148 local terms energy: -128.221800 where: bonds (distance) C4'-P energy: -21.408 bonds (distance) P-C4' energy: -24.462 flat angles C4'-P-C4' energy: -26.976 flat angles P-C4'-P energy: -18.798 tors. eta vs tors. theta energy: -36.578 Dist. restrs. and SS energy: 6.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -481.810728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.810728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.779539 (E_RNA) where: Base-Base interactions energy: -361.364 where: short stacking energy: -132.149 Base-Backbone interact. energy: 4.010 local terms energy: -126.560291 where: bonds (distance) C4'-P energy: -23.938 bonds (distance) P-C4' energy: -27.063 flat angles C4'-P-C4' energy: -27.792 flat angles P-C4'-P energy: -10.883 tors. eta vs tors. theta energy: -36.885 Dist. restrs. and SS energy: 1.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -603.490313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.490313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.530427 (E_RNA) where: Base-Base interactions energy: -440.679 where: short stacking energy: -168.043 Base-Backbone interact. energy: -0.020 local terms energy: -162.831643 where: bonds (distance) C4'-P energy: -31.191 bonds (distance) P-C4' energy: -24.861 flat angles C4'-P-C4' energy: -32.987 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -51.227 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -590.819874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.819874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.941201 (E_RNA) where: Base-Base interactions energy: -436.688 where: short stacking energy: -166.109 Base-Backbone interact. energy: -0.001 local terms energy: -154.251396 where: bonds (distance) C4'-P energy: -22.350 bonds (distance) P-C4' energy: -27.657 flat angles C4'-P-C4' energy: -31.399 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -49.861 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -592.155769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.155769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.437616 (E_RNA) where: Base-Base interactions energy: -431.650 where: short stacking energy: -167.686 Base-Backbone interact. energy: -0.001 local terms energy: -160.786581 where: bonds (distance) C4'-P energy: -21.218 bonds (distance) P-C4' energy: -33.772 flat angles C4'-P-C4' energy: -33.377 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: -51.387 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -575.490473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.490473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.763270 (E_RNA) where: Base-Base interactions energy: -425.473 where: short stacking energy: -163.391 Base-Backbone interact. energy: -0.044 local terms energy: -150.246438 where: bonds (distance) C4'-P energy: -28.563 bonds (distance) P-C4' energy: -20.530 flat angles C4'-P-C4' energy: -31.318 flat angles P-C4'-P energy: -21.119 tors. eta vs tors. theta energy: -48.716 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: 1 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -536.035880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.035880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.743152 (E_RNA) where: Base-Base interactions energy: -394.533 where: short stacking energy: -142.955 Base-Backbone interact. energy: -0.536 local terms energy: -141.674899 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -24.079 flat angles C4'-P-C4' energy: -31.438 flat angles P-C4'-P energy: -21.739 tors. eta vs tors. theta energy: -36.934 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -560.451865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.451865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.869300 (E_RNA) where: Base-Base interactions energy: -421.627 where: short stacking energy: -156.002 Base-Backbone interact. energy: -0.001 local terms energy: -139.720546 where: bonds (distance) C4'-P energy: -20.881 bonds (distance) P-C4' energy: -22.764 flat angles C4'-P-C4' energy: -25.344 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -48.840 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.480 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -511.911731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.911731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.360850 (E_RNA) where: Base-Base interactions energy: -379.437 where: short stacking energy: -138.844 Base-Backbone interact. energy: 2.354 local terms energy: -135.306022 where: bonds (distance) C4'-P energy: -21.644 bonds (distance) P-C4' energy: -30.156 flat angles C4'-P-C4' energy: -28.454 flat angles P-C4'-P energy: -16.290 tors. eta vs tors. theta energy: -38.763 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -525.082852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.082852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.654628 (E_RNA) where: Base-Base interactions energy: -389.379 where: short stacking energy: -146.387 Base-Backbone interact. energy: -0.397 local terms energy: -135.878736 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -27.874 flat angles C4'-P-C4' energy: -29.713 flat angles P-C4'-P energy: -13.504 tors. eta vs tors. theta energy: -42.331 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -474.255179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.255179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.279792 (E_RNA) where: Base-Base interactions energy: -374.135 where: short stacking energy: -136.431 Base-Backbone interact. energy: 0.299 local terms energy: -103.649023 where: bonds (distance) C4'-P energy: -16.546 bonds (distance) P-C4' energy: -25.658 flat angles C4'-P-C4' energy: -24.410 flat angles P-C4'-P energy: -5.319 tors. eta vs tors. theta energy: -31.717 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.205 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -436.036549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.036549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.310727 (E_RNA) where: Base-Base interactions energy: -323.339 where: short stacking energy: -117.095 Base-Backbone interact. energy: -0.056 local terms energy: -120.050637 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -21.462 flat angles C4'-P-C4' energy: -30.024 flat angles P-C4'-P energy: -11.580 tors. eta vs tors. theta energy: -34.742 Dist. restrs. and SS energy: 7.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -605.799738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.799738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.139711 (E_RNA) where: Base-Base interactions energy: -437.446 where: short stacking energy: -169.975 Base-Backbone interact. energy: -0.416 local terms energy: -168.277688 where: bonds (distance) C4'-P energy: -28.326 bonds (distance) P-C4' energy: -32.365 flat angles C4'-P-C4' energy: -35.512 flat angles P-C4'-P energy: -22.649 tors. eta vs tors. theta energy: -49.426 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -596.992485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.992485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.131322 (E_RNA) where: Base-Base interactions energy: -440.881 where: short stacking energy: -162.984 Base-Backbone interact. energy: -0.001 local terms energy: -156.249331 where: bonds (distance) C4'-P energy: -27.577 bonds (distance) P-C4' energy: -26.228 flat angles C4'-P-C4' energy: -29.264 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -51.083 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: 4 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -591.259316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.259316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.668417 (E_RNA) where: Base-Base interactions energy: -430.664 where: short stacking energy: -164.001 Base-Backbone interact. energy: -0.004 local terms energy: -161.000113 where: bonds (distance) C4'-P energy: -27.488 bonds (distance) P-C4' energy: -27.932 flat angles C4'-P-C4' energy: -32.396 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: -50.374 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: 4, replica: 8 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -575.850163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.850163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.305227 (E_RNA) where: Base-Base interactions energy: -418.466 where: short stacking energy: -155.782 Base-Backbone interact. energy: -0.000 local terms energy: -157.838405 where: bonds (distance) C4'-P energy: -29.583 bonds (distance) P-C4' energy: -23.457 flat angles C4'-P-C4' energy: -31.853 flat angles P-C4'-P energy: -25.433 tors. eta vs tors. theta energy: -47.512 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: 1 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -542.211239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.211239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.818941 (E_RNA) where: Base-Base interactions energy: -396.280 where: short stacking energy: -150.691 Base-Backbone interact. energy: 1.380 local terms energy: -147.918885 where: bonds (distance) C4'-P energy: -25.342 bonds (distance) P-C4' energy: -32.816 flat angles C4'-P-C4' energy: -31.338 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -38.668 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: 6, replica: 2 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -566.118975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.118975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.541162 (E_RNA) where: Base-Base interactions energy: -419.027 where: short stacking energy: -156.105 Base-Backbone interact. energy: -0.026 local terms energy: -147.488881 where: bonds (distance) C4'-P energy: -20.226 bonds (distance) P-C4' energy: -29.023 flat angles C4'-P-C4' energy: -30.088 flat angles P-C4'-P energy: -20.397 tors. eta vs tors. theta energy: -47.755 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -509.913859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.913859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.823412 (E_RNA) where: Base-Base interactions energy: -376.071 where: short stacking energy: -137.452 Base-Backbone interact. energy: 2.039 local terms energy: -138.791244 where: bonds (distance) C4'-P energy: -18.936 bonds (distance) P-C4' energy: -30.204 flat angles C4'-P-C4' energy: -33.307 flat angles P-C4'-P energy: -19.895 tors. eta vs tors. theta energy: -36.450 Dist. restrs. and SS energy: 2.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -541.834251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.834251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.170697 (E_RNA) where: Base-Base interactions energy: -402.122 where: short stacking energy: -146.801 Base-Backbone interact. energy: 0.048 local terms energy: -140.097166 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -27.153 flat angles C4'-P-C4' energy: -24.219 flat angles P-C4'-P energy: -20.365 tors. eta vs tors. theta energy: -42.635 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: 6 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -474.387214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.387214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.612190 (E_RNA) where: Base-Base interactions energy: -365.245 where: short stacking energy: -129.922 Base-Backbone interact. energy: 1.789 local terms energy: -113.350339 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -23.335 flat angles C4'-P-C4' energy: -22.797 flat angles P-C4'-P energy: -14.469 tors. eta vs tors. theta energy: -31.905 Dist. restrs. and SS energy: 2.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -451.662071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.662071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.115654 (E_RNA) where: Base-Base interactions energy: -330.946 where: short stacking energy: -127.403 Base-Backbone interact. energy: 1.597 local terms energy: -127.767013 where: bonds (distance) C4'-P energy: -27.680 bonds (distance) P-C4' energy: -24.258 flat angles C4'-P-C4' energy: -24.691 flat angles P-C4'-P energy: -17.834 tors. eta vs tors. theta energy: -33.304 Dist. restrs. and SS energy: 5.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -601.001155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.001155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.160456 (E_RNA) where: Base-Base interactions energy: -435.795 where: short stacking energy: -164.676 Base-Backbone interact. energy: -0.001 local terms energy: -166.635686 where: bonds (distance) C4'-P energy: -26.507 bonds (distance) P-C4' energy: -31.374 flat angles C4'-P-C4' energy: -32.663 flat angles P-C4'-P energy: -25.435 tors. eta vs tors. theta energy: -50.657 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.271 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -600.465693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.465693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.652901 (E_RNA) where: Base-Base interactions energy: -437.457 where: short stacking energy: -168.854 Base-Backbone interact. energy: -0.000 local terms energy: -163.195505 where: bonds (distance) C4'-P energy: -28.054 bonds (distance) P-C4' energy: -27.983 flat angles C4'-P-C4' energy: -32.205 flat angles P-C4'-P energy: -24.238 tors. eta vs tors. theta energy: -50.715 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -591.518894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.518894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.631938 (E_RNA) where: Base-Base interactions energy: -430.016 where: short stacking energy: -160.259 Base-Backbone interact. energy: -0.000 local terms energy: -161.615770 where: bonds (distance) C4'-P energy: -29.066 bonds (distance) P-C4' energy: -29.762 flat angles C4'-P-C4' energy: -32.238 flat angles P-C4'-P energy: -20.559 tors. eta vs tors. theta energy: -49.992 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: 228 Temperature: 1.050000 Total energy: -574.304115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.304115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.619962 (E_RNA) where: Base-Base interactions energy: -421.964 where: short stacking energy: -154.908 Base-Backbone interact. energy: -0.002 local terms energy: -152.653969 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -23.954 flat angles C4'-P-C4' energy: -32.700 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -51.152 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: 2 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -588.641258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.641258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.813866 (E_RNA) where: Base-Base interactions energy: -429.066 where: short stacking energy: -163.359 Base-Backbone interact. energy: -0.001 local terms energy: -159.789446 where: bonds (distance) C4'-P energy: -30.740 bonds (distance) P-C4' energy: -29.887 flat angles C4'-P-C4' energy: -28.118 flat angles P-C4'-P energy: -24.956 tors. eta vs tors. theta energy: -46.088 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -536.718449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.718449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.454094 (E_RNA) where: Base-Base interactions energy: -401.335 where: short stacking energy: -150.797 Base-Backbone interact. energy: 3.503 local terms energy: -139.621539 where: bonds (distance) C4'-P energy: -23.939 bonds (distance) P-C4' energy: -20.195 flat angles C4'-P-C4' energy: -29.989 flat angles P-C4'-P energy: -24.454 tors. eta vs tors. theta energy: -41.044 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -539.487555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.487555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.800147 (E_RNA) where: Base-Base interactions energy: -401.668 where: short stacking energy: -143.149 Base-Backbone interact. energy: 1.869 local terms energy: -140.670613 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -26.106 flat angles C4'-P-C4' energy: -31.522 flat angles P-C4'-P energy: -18.646 tors. eta vs tors. theta energy: -41.591 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.670 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -516.433455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.433455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.420632 (E_RNA) where: Base-Base interactions energy: -377.089 where: short stacking energy: -134.175 Base-Backbone interact. energy: -0.229 local terms energy: -140.103103 where: bonds (distance) C4'-P energy: -24.295 bonds (distance) P-C4' energy: -26.947 flat angles C4'-P-C4' energy: -29.752 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -38.306 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -490.583610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.583610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.881126 (E_RNA) where: Base-Base interactions energy: -357.654 where: short stacking energy: -131.644 Base-Backbone interact. energy: 0.425 local terms energy: -134.652032 where: bonds (distance) C4'-P energy: -18.273 bonds (distance) P-C4' energy: -24.732 flat angles C4'-P-C4' energy: -25.594 flat angles P-C4'-P energy: -26.691 tors. eta vs tors. theta energy: -39.362 Dist. restrs. and SS energy: 1.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -465.551827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.551827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.894027 (E_RNA) where: Base-Base interactions energy: -352.742 where: short stacking energy: -126.510 Base-Backbone interact. energy: -0.960 local terms energy: -114.191741 where: bonds (distance) C4'-P energy: -21.904 bonds (distance) P-C4' energy: -24.651 flat angles C4'-P-C4' energy: -22.291 flat angles P-C4'-P energy: -13.043 tors. eta vs tors. theta energy: -32.302 Dist. restrs. and SS energy: 2.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -607.159817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.159817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.527637 (E_RNA) where: Base-Base interactions energy: -432.795 where: short stacking energy: -164.009 Base-Backbone interact. energy: -0.001 local terms energy: -174.731547 where: bonds (distance) C4'-P energy: -31.525 bonds (distance) P-C4' energy: -32.928 flat angles C4'-P-C4' energy: -34.270 flat angles P-C4'-P energy: -24.844 tors. eta vs tors. theta energy: -51.165 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: 8 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -601.407068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.407068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.633410 (E_RNA) where: Base-Base interactions energy: -436.071 where: short stacking energy: -161.004 Base-Backbone interact. energy: -0.453 local terms energy: -165.109490 where: bonds (distance) C4'-P energy: -27.670 bonds (distance) P-C4' energy: -29.278 flat angles C4'-P-C4' energy: -33.999 flat angles P-C4'-P energy: -25.523 tors. eta vs tors. theta energy: -48.639 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: 3 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -593.915830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.915830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.147848 (E_RNA) where: Base-Base interactions energy: -430.883 where: short stacking energy: -159.947 Base-Backbone interact. energy: -0.001 local terms energy: -163.263890 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -31.291 flat angles C4'-P-C4' energy: -31.485 flat angles P-C4'-P energy: -23.038 tors. eta vs tors. theta energy: -52.139 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -579.902306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.902306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.458259 (E_RNA) where: Base-Base interactions energy: -428.750 where: short stacking energy: -166.510 Base-Backbone interact. energy: -0.014 local terms energy: -152.051531 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -25.197 flat angles C4'-P-C4' energy: -33.453 flat angles P-C4'-P energy: -17.964 tors. eta vs tors. theta energy: -49.993 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -576.223402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.223402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.677881 (E_RNA) where: Base-Base interactions energy: -424.976 where: short stacking energy: -159.485 Base-Backbone interact. energy: -0.166 local terms energy: -151.535742 where: bonds (distance) C4'-P energy: -23.824 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -32.050 flat angles P-C4'-P energy: -20.208 tors. eta vs tors. theta energy: -48.431 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -545.973134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.973134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.516527 (E_RNA) where: Base-Base interactions energy: -394.677 where: short stacking energy: -153.478 Base-Backbone interact. energy: -0.012 local terms energy: -153.466241 where: bonds (distance) C4'-P energy: -25.454 bonds (distance) P-C4' energy: -26.876 flat angles C4'-P-C4' energy: -34.544 flat angles P-C4'-P energy: -24.121 tors. eta vs tors. theta energy: -42.471 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.638 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -526.225524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.225524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.287493 (E_RNA) where: Base-Base interactions energy: -400.748 where: short stacking energy: -143.644 Base-Backbone interact. energy: 2.761 local terms energy: -130.300591 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -26.771 flat angles C4'-P-C4' energy: -28.655 flat angles P-C4'-P energy: -14.530 tors. eta vs tors. theta energy: -35.045 Dist. restrs. and SS energy: 2.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -510.460430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.460430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.292129 (E_RNA) where: Base-Base interactions energy: -398.570 where: short stacking energy: -142.446 Base-Backbone interact. energy: 2.768 local terms energy: -115.765845 where: bonds (distance) C4'-P energy: -15.803 bonds (distance) P-C4' energy: -21.204 flat angles C4'-P-C4' energy: -26.305 flat angles P-C4'-P energy: -14.964 tors. eta vs tors. theta energy: -37.489 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -488.052403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.052403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.349120 (E_RNA) where: Base-Base interactions energy: -367.172 where: short stacking energy: -135.134 Base-Backbone interact. energy: -0.000 local terms energy: -124.176774 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -27.605 flat angles C4'-P-C4' energy: -22.603 flat angles P-C4'-P energy: -15.920 tors. eta vs tors. theta energy: -36.616 Dist. restrs. and SS energy: 3.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -480.849622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.849622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.781443 (E_RNA) where: Base-Base interactions energy: -354.448 where: short stacking energy: -130.883 Base-Backbone interact. energy: 2.338 local terms energy: -130.671739 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -24.125 flat angles C4'-P-C4' energy: -25.716 flat angles P-C4'-P energy: -23.325 tors. eta vs tors. theta energy: -34.542 Dist. restrs. and SS energy: 1.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -613.944315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.944315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.274480 (E_RNA) where: Base-Base interactions energy: -448.419 where: short stacking energy: -169.986 Base-Backbone interact. energy: -0.002 local terms energy: -165.853407 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -31.236 flat angles C4'-P-C4' energy: -32.451 flat angles P-C4'-P energy: -26.123 tors. eta vs tors. theta energy: -51.104 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -600.476487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.476487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.836147 (E_RNA) where: Base-Base interactions energy: -434.545 where: short stacking energy: -167.805 Base-Backbone interact. energy: -0.000 local terms energy: -166.970180 where: bonds (distance) C4'-P energy: -30.376 bonds (distance) P-C4' energy: -31.601 flat angles C4'-P-C4' energy: -31.881 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -50.474 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.679 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -607.073554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.073554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.347789 (E_RNA) where: Base-Base interactions energy: -439.801 where: short stacking energy: -168.977 Base-Backbone interact. energy: -0.043 local terms energy: -167.503263 where: bonds (distance) C4'-P energy: -30.091 bonds (distance) P-C4' energy: -24.709 flat angles C4'-P-C4' energy: -33.983 flat angles P-C4'-P energy: -27.475 tors. eta vs tors. theta energy: -51.244 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -583.668611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.668611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.100824 (E_RNA) where: Base-Base interactions energy: -431.247 where: short stacking energy: -159.954 Base-Backbone interact. energy: -0.001 local terms energy: -152.853434 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -30.482 flat angles C4'-P-C4' energy: -29.872 flat angles P-C4'-P energy: -20.269 tors. eta vs tors. theta energy: -48.252 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -573.309194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.309194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.623875 (E_RNA) where: Base-Base interactions energy: -427.054 where: short stacking energy: -162.920 Base-Backbone interact. energy: -0.008 local terms energy: -146.562251 where: bonds (distance) C4'-P energy: -25.025 bonds (distance) P-C4' energy: -26.284 flat angles C4'-P-C4' energy: -28.275 flat angles P-C4'-P energy: -20.071 tors. eta vs tors. theta energy: -46.906 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -535.272656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.272656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.584868 (E_RNA) where: Base-Base interactions energy: -400.633 where: short stacking energy: -151.213 Base-Backbone interact. energy: 0.396 local terms energy: -136.616540 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -21.400 flat angles C4'-P-C4' energy: -31.283 flat angles P-C4'-P energy: -18.584 tors. eta vs tors. theta energy: -40.552 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.268 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -513.891512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.891512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.299661 (E_RNA) where: Base-Base interactions energy: -374.542 where: short stacking energy: -137.204 Base-Backbone interact. energy: 0.988 local terms energy: -143.745932 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -28.333 flat angles C4'-P-C4' energy: -30.922 flat angles P-C4'-P energy: -23.880 tors. eta vs tors. theta energy: -37.353 Dist. restrs. and SS energy: 3.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -512.363553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.363553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.919995 (E_RNA) where: Base-Base interactions energy: -379.423 where: short stacking energy: -142.815 Base-Backbone interact. energy: 1.668 local terms energy: -137.165606 where: bonds (distance) C4'-P energy: -17.907 bonds (distance) P-C4' energy: -29.081 flat angles C4'-P-C4' energy: -31.546 flat angles P-C4'-P energy: -18.948 tors. eta vs tors. theta energy: -39.684 Dist. restrs. and SS energy: 2.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -484.170784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.170784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.827642 (E_RNA) where: Base-Base interactions energy: -361.837 where: short stacking energy: -135.922 Base-Backbone interact. energy: 1.025 local terms energy: -126.015481 where: bonds (distance) C4'-P energy: -21.764 bonds (distance) P-C4' energy: -25.125 flat angles C4'-P-C4' energy: -26.578 flat angles P-C4'-P energy: -17.069 tors. eta vs tors. theta energy: -35.479 Dist. restrs. and SS energy: 2.657 (S_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: -485.893708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.893708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.564442 (E_RNA) where: Base-Base interactions energy: -363.194 where: short stacking energy: -129.854 Base-Backbone interact. energy: 0.426 local terms energy: -129.796365 where: bonds (distance) C4'-P energy: -18.223 bonds (distance) P-C4' energy: -23.405 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -17.518 tors. eta vs tors. theta energy: -39.877 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: 8 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -610.231944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.231944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.789620 (E_RNA) where: Base-Base interactions energy: -442.903 where: short stacking energy: -170.301 Base-Backbone interact. energy: -0.631 local terms energy: -167.255821 where: bonds (distance) C4'-P energy: -29.795 bonds (distance) P-C4' energy: -30.536 flat angles C4'-P-C4' energy: -31.767 flat angles P-C4'-P energy: -24.070 tors. eta vs tors. theta energy: -51.088 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -594.342668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.342668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.431761 (E_RNA) where: Base-Base interactions energy: -434.272 where: short stacking energy: -165.608 Base-Backbone interact. energy: -0.150 local terms energy: -160.010109 where: bonds (distance) C4'-P energy: -26.378 bonds (distance) P-C4' energy: -26.030 flat angles C4'-P-C4' energy: -32.089 flat angles P-C4'-P energy: -24.147 tors. eta vs tors. theta energy: -51.365 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: 3 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -592.690422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.690422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.733982 (E_RNA) where: Base-Base interactions energy: -431.465 where: short stacking energy: -168.363 Base-Backbone interact. energy: -0.000 local terms energy: -161.269165 where: bonds (distance) C4'-P energy: -25.505 bonds (distance) P-C4' energy: -29.683 flat angles C4'-P-C4' energy: -30.162 flat angles P-C4'-P energy: -23.897 tors. eta vs tors. theta energy: -52.021 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: 2 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -580.551706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.551706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.019352 (E_RNA) where: Base-Base interactions energy: -428.429 where: short stacking energy: -168.830 Base-Backbone interact. energy: -0.005 local terms energy: -152.585574 where: bonds (distance) C4'-P energy: -27.120 bonds (distance) P-C4' energy: -28.469 flat angles C4'-P-C4' energy: -29.233 flat angles P-C4'-P energy: -17.816 tors. eta vs tors. theta energy: -49.947 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: 4 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -577.145906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.145906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.297487 (E_RNA) where: Base-Base interactions energy: -427.388 where: short stacking energy: -165.087 Base-Backbone interact. energy: -0.001 local terms energy: -150.810562 where: bonds (distance) C4'-P energy: -27.189 bonds (distance) P-C4' energy: -26.034 flat angles C4'-P-C4' energy: -25.380 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -50.517 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.902 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -520.112234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.112234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.411455 (E_RNA) where: Base-Base interactions energy: -385.351 where: short stacking energy: -137.583 Base-Backbone interact. energy: -0.520 local terms energy: -135.357969 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -20.326 flat angles C4'-P-C4' energy: -33.963 flat angles P-C4'-P energy: -18.105 tors. eta vs tors. theta energy: -37.967 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.818 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -544.451057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.451057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.811752 (E_RNA) where: Base-Base interactions energy: -404.224 where: short stacking energy: -145.467 Base-Backbone interact. energy: -0.315 local terms energy: -142.579105 where: bonds (distance) C4'-P energy: -23.174 bonds (distance) P-C4' energy: -23.679 flat angles C4'-P-C4' energy: -30.639 flat angles P-C4'-P energy: -24.316 tors. eta vs tors. theta energy: -40.771 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.306 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -505.490458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.490458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.362569 (E_RNA) where: Base-Base interactions energy: -385.729 where: short stacking energy: -138.751 Base-Backbone interact. energy: 0.085 local terms energy: -122.718398 where: bonds (distance) C4'-P energy: -19.690 bonds (distance) P-C4' energy: -17.555 flat angles C4'-P-C4' energy: -27.805 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -37.230 Dist. restrs. and SS energy: 2.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -495.113011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.113011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.651621 (E_RNA) where: Base-Base interactions energy: -363.325 where: short stacking energy: -131.654 Base-Backbone interact. energy: -0.566 local terms energy: -133.760099 where: bonds (distance) C4'-P energy: -28.424 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -23.842 flat angles P-C4'-P energy: -19.798 tors. eta vs tors. theta energy: -33.565 Dist. restrs. and SS energy: 2.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -483.817725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.817725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.433578 (E_RNA) where: Base-Base interactions energy: -367.445 where: short stacking energy: -136.362 Base-Backbone interact. energy: -1.162 local terms energy: -117.827306 where: bonds (distance) C4'-P energy: -16.357 bonds (distance) P-C4' energy: -14.878 flat angles C4'-P-C4' energy: -27.396 flat angles P-C4'-P energy: -21.354 tors. eta vs tors. theta energy: -37.843 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: 5 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -603.150339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.150339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.440479 (E_RNA) where: Base-Base interactions energy: -436.417 where: short stacking energy: -163.155 Base-Backbone interact. energy: -0.001 local terms energy: -167.663636 where: bonds (distance) C4'-P energy: -32.263 bonds (distance) P-C4' energy: -30.586 flat angles C4'-P-C4' energy: -28.927 flat angles P-C4'-P energy: -23.817 tors. eta vs tors. theta energy: -52.071 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.641 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -603.101032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.101032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.376859 (E_RNA) where: Base-Base interactions energy: -438.022 where: short stacking energy: -165.072 Base-Backbone interact. energy: -0.211 local terms energy: -165.143478 where: bonds (distance) C4'-P energy: -23.569 bonds (distance) P-C4' energy: -31.537 flat angles C4'-P-C4' energy: -32.870 flat angles P-C4'-P energy: -25.838 tors. eta vs tors. theta energy: -51.330 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -593.327873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.327873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.450388 (E_RNA) where: Base-Base interactions energy: -429.460 where: short stacking energy: -167.101 Base-Backbone interact. energy: -0.001 local terms energy: -163.989101 where: bonds (distance) C4'-P energy: -26.540 bonds (distance) P-C4' energy: -29.880 flat angles C4'-P-C4' energy: -34.424 flat angles P-C4'-P energy: -24.094 tors. eta vs tors. theta energy: -49.052 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -588.753580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.753580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.012051 (E_RNA) where: Base-Base interactions energy: -434.884 where: short stacking energy: -162.007 Base-Backbone interact. energy: -0.043 local terms energy: -154.085565 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -49.673 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -567.503098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.503098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.878251 (E_RNA) where: Base-Base interactions energy: -414.619 where: short stacking energy: -157.648 Base-Backbone interact. energy: -0.001 local terms energy: -153.258451 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -27.686 flat angles C4'-P-C4' energy: -28.722 flat angles P-C4'-P energy: -25.606 tors. eta vs tors. theta energy: -47.780 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -524.578296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.578296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.836595 (E_RNA) where: Base-Base interactions energy: -386.609 where: short stacking energy: -146.544 Base-Backbone interact. energy: -0.055 local terms energy: -142.173078 where: bonds (distance) C4'-P energy: -26.823 bonds (distance) P-C4' energy: -28.798 flat angles C4'-P-C4' energy: -28.853 flat angles P-C4'-P energy: -18.809 tors. eta vs tors. theta energy: -38.889 Dist. restrs. and SS energy: 4.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -545.743136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.743136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.032382 (E_RNA) where: Base-Base interactions energy: -403.207 where: short stacking energy: -149.913 Base-Backbone interact. energy: -0.066 local terms energy: -143.196957 where: bonds (distance) C4'-P energy: -22.307 bonds (distance) P-C4' energy: -30.260 flat angles C4'-P-C4' energy: -28.441 flat angles P-C4'-P energy: -19.453 tors. eta vs tors. theta energy: -42.736 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -512.342258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.342258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.958447 (E_RNA) where: Base-Base interactions energy: -384.386 where: short stacking energy: -139.896 Base-Backbone interact. energy: 0.583 local terms energy: -131.155500 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -23.626 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -13.858 tors. eta vs tors. theta energy: -37.888 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: 9, replica: 9 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -509.654250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.654250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.480060 (E_RNA) where: Base-Base interactions energy: -377.040 where: short stacking energy: -131.840 Base-Backbone interact. energy: 0.801 local terms energy: -135.241984 where: bonds (distance) C4'-P energy: -27.809 bonds (distance) P-C4' energy: -21.413 flat angles C4'-P-C4' energy: -31.980 flat angles P-C4'-P energy: -14.176 tors. eta vs tors. theta energy: -39.864 Dist. restrs. and SS energy: 1.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -511.777024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.777024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.991916 (E_RNA) where: Base-Base interactions energy: -379.206 where: short stacking energy: -138.046 Base-Backbone interact. energy: -0.836 local terms energy: -133.949733 where: bonds (distance) C4'-P energy: -24.324 bonds (distance) P-C4' energy: -22.228 flat angles C4'-P-C4' energy: -31.942 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -34.542 Dist. restrs. and SS energy: 2.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -605.834171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.834171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.174884 (E_RNA) where: Base-Base interactions energy: -440.483 where: short stacking energy: -167.086 Base-Backbone interact. energy: -0.197 local terms energy: -165.498829 where: bonds (distance) C4'-P energy: -29.083 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -34.303 flat angles P-C4'-P energy: -25.227 tors. eta vs tors. theta energy: -50.339 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -600.845208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.845208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.222828 (E_RNA) where: Base-Base interactions energy: -432.093 where: short stacking energy: -165.937 Base-Backbone interact. energy: -0.041 local terms energy: -169.088397 where: bonds (distance) C4'-P energy: -30.071 bonds (distance) P-C4' energy: -31.399 flat angles C4'-P-C4' energy: -34.091 flat angles P-C4'-P energy: -23.628 tors. eta vs tors. theta energy: -49.899 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: 8 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -593.314273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.314273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.419464 (E_RNA) where: Base-Base interactions energy: -426.161 where: short stacking energy: -159.058 Base-Backbone interact. energy: -0.001 local terms energy: -167.257307 where: bonds (distance) C4'-P energy: -28.097 bonds (distance) P-C4' energy: -31.695 flat angles C4'-P-C4' energy: -33.657 flat angles P-C4'-P energy: -25.192 tors. eta vs tors. theta energy: -48.616 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: 233 Temperature: 1.050000 Total energy: -560.920974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.920974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.418586 (E_RNA) where: Base-Base interactions energy: -407.248 where: short stacking energy: -151.545 Base-Backbone interact. energy: 0.076 local terms energy: -154.246999 where: bonds (distance) C4'-P energy: -28.453 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -32.622 flat angles P-C4'-P energy: -19.993 tors. eta vs tors. theta energy: -46.573 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: 233 Temperature: 1.100000 Total energy: -584.853300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.853300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.936359 (E_RNA) where: Base-Base interactions energy: -430.532 where: short stacking energy: -166.891 Base-Backbone interact. energy: -0.001 local terms energy: -154.403358 where: bonds (distance) C4'-P energy: -32.130 bonds (distance) P-C4' energy: -18.972 flat angles C4'-P-C4' energy: -32.684 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -48.123 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -536.846739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.846739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.062550 (E_RNA) where: Base-Base interactions energy: -399.954 where: short stacking energy: -144.724 Base-Backbone interact. energy: 0.317 local terms energy: -137.497323 where: bonds (distance) C4'-P energy: -24.718 bonds (distance) P-C4' energy: -24.213 flat angles C4'-P-C4' energy: -29.195 flat angles P-C4'-P energy: -18.857 tors. eta vs tors. theta energy: -40.515 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -512.202598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.202598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.735762 (E_RNA) where: Base-Base interactions energy: -383.745 where: short stacking energy: -135.710 Base-Backbone interact. energy: -0.030 local terms energy: -129.102910 where: bonds (distance) C4'-P energy: -26.792 bonds (distance) P-C4' energy: -24.077 flat angles C4'-P-C4' energy: -24.798 flat angles P-C4'-P energy: -15.907 tors. eta vs tors. theta energy: -37.529 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -512.051501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.051501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.110800 (E_RNA) where: Base-Base interactions energy: -385.348 where: short stacking energy: -134.931 Base-Backbone interact. energy: 2.801 local terms energy: -130.563933 where: bonds (distance) C4'-P energy: -23.743 bonds (distance) P-C4' energy: -26.422 flat angles C4'-P-C4' energy: -23.352 flat angles P-C4'-P energy: -16.466 tors. eta vs tors. theta energy: -40.580 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -520.714755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.714755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.327480 (E_RNA) where: Base-Base interactions energy: -383.193 where: short stacking energy: -145.459 Base-Backbone interact. energy: -0.624 local terms energy: -138.511014 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -29.147 flat angles C4'-P-C4' energy: -27.428 flat angles P-C4'-P energy: -22.924 tors. eta vs tors. theta energy: -37.426 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: 6 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -485.144912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.144912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.714258 (E_RNA) where: Base-Base interactions energy: -358.459 where: short stacking energy: -135.903 Base-Backbone interact. energy: 0.632 local terms energy: -128.886617 where: bonds (distance) C4'-P energy: -21.495 bonds (distance) P-C4' energy: -24.282 flat angles C4'-P-C4' energy: -27.352 flat angles P-C4'-P energy: -20.175 tors. eta vs tors. theta energy: -35.583 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: 234 Temperature: 0.900000 Total energy: -603.153287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.153287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.273664 (E_RNA) where: Base-Base interactions energy: -432.399 where: short stacking energy: -164.178 Base-Backbone interact. energy: -0.157 local terms energy: -170.717640 where: bonds (distance) C4'-P energy: -33.529 bonds (distance) P-C4' energy: -30.366 flat angles C4'-P-C4' energy: -34.241 flat angles P-C4'-P energy: -22.477 tors. eta vs tors. theta energy: -50.104 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: 3 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -602.239511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.239511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.496397 (E_RNA) where: Base-Base interactions energy: -429.697 where: short stacking energy: -163.594 Base-Backbone interact. energy: -0.001 local terms energy: -172.798216 where: bonds (distance) C4'-P energy: -26.495 bonds (distance) P-C4' energy: -30.804 flat angles C4'-P-C4' energy: -35.998 flat angles P-C4'-P energy: -29.197 tors. eta vs tors. theta energy: -50.303 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -598.415501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.415501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.866154 (E_RNA) where: Base-Base interactions energy: -434.967 where: short stacking energy: -164.103 Base-Backbone interact. energy: -0.001 local terms energy: -163.898813 where: bonds (distance) C4'-P energy: -28.716 bonds (distance) P-C4' energy: -29.543 flat angles C4'-P-C4' energy: -30.666 flat angles P-C4'-P energy: -25.488 tors. eta vs tors. theta energy: -49.486 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -571.975547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.975547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.112150 (E_RNA) where: Base-Base interactions energy: -424.207 where: short stacking energy: -161.243 Base-Backbone interact. energy: -0.291 local terms energy: -147.614901 where: bonds (distance) C4'-P energy: -21.236 bonds (distance) P-C4' energy: -27.501 flat angles C4'-P-C4' energy: -33.724 flat angles P-C4'-P energy: -19.722 tors. eta vs tors. theta energy: -45.431 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -575.515959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.515959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.806682 (E_RNA) where: Base-Base interactions energy: -408.761 where: short stacking energy: -156.124 Base-Backbone interact. energy: -0.125 local terms energy: -166.920293 where: bonds (distance) C4'-P energy: -26.718 bonds (distance) P-C4' energy: -33.003 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -25.169 tors. eta vs tors. theta energy: -50.589 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -534.789268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.789268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.287450 (E_RNA) where: Base-Base interactions energy: -401.424 where: short stacking energy: -152.173 Base-Backbone interact. energy: 2.942 local terms energy: -136.805685 where: bonds (distance) C4'-P energy: -20.082 bonds (distance) P-C4' energy: -22.543 flat angles C4'-P-C4' energy: -31.385 flat angles P-C4'-P energy: -21.259 tors. eta vs tors. theta energy: -41.536 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -509.682351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.682351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.219484 (E_RNA) where: Base-Base interactions energy: -377.848 where: short stacking energy: -138.566 Base-Backbone interact. energy: -0.946 local terms energy: -132.425399 where: bonds (distance) C4'-P energy: -30.855 bonds (distance) P-C4' energy: -23.495 flat angles C4'-P-C4' energy: -27.211 flat angles P-C4'-P energy: -14.552 tors. eta vs tors. theta energy: -36.313 Dist. restrs. and SS energy: 1.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -506.141918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.141918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.444100 (E_RNA) where: Base-Base interactions energy: -370.285 where: short stacking energy: -133.455 Base-Backbone interact. energy: -2.201 local terms energy: -139.958261 where: bonds (distance) C4'-P energy: -18.742 bonds (distance) P-C4' energy: -32.242 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -19.447 tors. eta vs tors. theta energy: -38.544 Dist. restrs. and SS energy: 6.302 (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: 1 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -506.987641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.987641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.070184 (E_RNA) where: Base-Base interactions energy: -377.190 where: short stacking energy: -138.956 Base-Backbone interact. energy: -1.105 local terms energy: -130.774932 where: bonds (distance) C4'-P energy: -25.451 bonds (distance) P-C4' energy: -17.797 flat angles C4'-P-C4' energy: -28.073 flat angles P-C4'-P energy: -19.785 tors. eta vs tors. theta energy: -39.668 Dist. restrs. and SS energy: 2.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -474.926238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.926238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.293819 (E_RNA) where: Base-Base interactions energy: -364.853 where: short stacking energy: -128.755 Base-Backbone interact. energy: 0.165 local terms energy: -114.606266 where: bonds (distance) C4'-P energy: -15.184 bonds (distance) P-C4' energy: -26.237 flat angles C4'-P-C4' energy: -19.835 flat angles P-C4'-P energy: -14.750 tors. eta vs tors. theta energy: -38.600 Dist. restrs. and SS energy: 4.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -604.744339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.744339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.002305 (E_RNA) where: Base-Base interactions energy: -442.956 where: short stacking energy: -170.243 Base-Backbone interact. energy: -0.053 local terms energy: -162.080571 where: bonds (distance) C4'-P energy: -25.860 bonds (distance) P-C4' energy: -30.677 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -21.988 tors. eta vs tors. theta energy: -52.092 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -600.461737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.461737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.478883 (E_RNA) where: Base-Base interactions energy: -439.359 where: short stacking energy: -165.319 Base-Backbone interact. energy: -0.005 local terms energy: -161.115167 where: bonds (distance) C4'-P energy: -22.586 bonds (distance) P-C4' energy: -30.081 flat angles C4'-P-C4' energy: -33.013 flat angles P-C4'-P energy: -25.049 tors. eta vs tors. theta energy: -50.386 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -593.928781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.928781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.434678 (E_RNA) where: Base-Base interactions energy: -435.860 where: short stacking energy: -165.842 Base-Backbone interact. energy: 0.517 local terms energy: -159.091644 where: bonds (distance) C4'-P energy: -27.403 bonds (distance) P-C4' energy: -27.935 flat angles C4'-P-C4' energy: -31.574 flat angles P-C4'-P energy: -24.354 tors. eta vs tors. theta energy: -47.826 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -583.362535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.362535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.550568 (E_RNA) where: Base-Base interactions energy: -423.036 where: short stacking energy: -157.225 Base-Backbone interact. energy: -0.000 local terms energy: -160.514453 where: bonds (distance) C4'-P energy: -33.111 bonds (distance) P-C4' energy: -25.745 flat angles C4'-P-C4' energy: -29.759 flat angles P-C4'-P energy: -23.628 tors. eta vs tors. theta energy: -48.272 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -560.212166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.212166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.454465 (E_RNA) where: Base-Base interactions energy: -417.906 where: short stacking energy: -159.302 Base-Backbone interact. energy: -0.002 local terms energy: -142.546961 where: bonds (distance) C4'-P energy: -19.226 bonds (distance) P-C4' energy: -21.272 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -50.946 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: 235 Temperature: 1.150000 Total energy: -522.208784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.208784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.738094 (E_RNA) where: Base-Base interactions energy: -389.987 where: short stacking energy: -141.575 Base-Backbone interact. energy: 1.335 local terms energy: -135.086737 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -26.359 flat angles C4'-P-C4' energy: -24.383 flat angles P-C4'-P energy: -19.588 tors. eta vs tors. theta energy: -38.161 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: 7, replica: 10 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -536.938378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.938378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.345376 (E_RNA) where: Base-Base interactions energy: -406.250 where: short stacking energy: -151.579 Base-Backbone interact. energy: 0.860 local terms energy: -132.111049 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -27.658 flat angles C4'-P-C4' energy: -22.298 flat angles P-C4'-P energy: -15.637 tors. eta vs tors. theta energy: -41.005 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -494.544365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.544365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.872938 (E_RNA) where: Base-Base interactions energy: -372.611 where: short stacking energy: -135.843 Base-Backbone interact. energy: 0.503 local terms energy: -126.765400 where: bonds (distance) C4'-P energy: -23.298 bonds (distance) P-C4' energy: -23.254 flat angles C4'-P-C4' energy: -28.287 flat angles P-C4'-P energy: -14.224 tors. eta vs tors. theta energy: -37.703 Dist. restrs. and SS energy: 4.329 (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: 7 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -496.112986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.112986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.317697 (E_RNA) where: Base-Base interactions energy: -363.416 where: short stacking energy: -128.768 Base-Backbone interact. energy: -0.426 local terms energy: -135.475882 where: bonds (distance) C4'-P energy: -19.080 bonds (distance) P-C4' energy: -28.995 flat angles C4'-P-C4' energy: -23.204 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -40.134 Dist. restrs. and SS energy: 3.205 (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: 6 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -493.789101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.789101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.782161 (E_RNA) where: Base-Base interactions energy: -371.284 where: short stacking energy: -129.122 Base-Backbone interact. energy: -1.582 local terms energy: -121.916658 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -18.742 flat angles C4'-P-C4' energy: -28.094 flat angles P-C4'-P energy: -19.087 tors. eta vs tors. theta energy: -34.699 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -599.077651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.077651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.127799 (E_RNA) where: Base-Base interactions energy: -441.270 where: short stacking energy: -167.753 Base-Backbone interact. energy: -0.001 local terms energy: -157.857110 where: bonds (distance) C4'-P energy: -16.481 bonds (distance) P-C4' energy: -30.045 flat angles C4'-P-C4' energy: -33.151 flat angles P-C4'-P energy: -27.331 tors. eta vs tors. theta energy: -50.849 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -595.125718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.125718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.416940 (E_RNA) where: Base-Base interactions energy: -431.874 where: short stacking energy: -166.687 Base-Backbone interact. energy: -0.001 local terms energy: -163.541553 where: bonds (distance) C4'-P energy: -33.392 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -34.097 flat angles P-C4'-P energy: -23.384 tors. eta vs tors. theta energy: -47.832 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -592.991849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.991849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.417922 (E_RNA) where: Base-Base interactions energy: -429.674 where: short stacking energy: -165.106 Base-Backbone interact. energy: -0.004 local terms energy: -163.739816 where: bonds (distance) C4'-P energy: -27.777 bonds (distance) P-C4' energy: -33.134 flat angles C4'-P-C4' energy: -31.797 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -48.964 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -585.019978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.019978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.198379 (E_RNA) where: Base-Base interactions energy: -424.658 where: short stacking energy: -159.520 Base-Backbone interact. energy: -0.239 local terms energy: -160.301930 where: bonds (distance) C4'-P energy: -23.522 bonds (distance) P-C4' energy: -32.016 flat angles C4'-P-C4' energy: -31.214 flat angles P-C4'-P energy: -23.315 tors. eta vs tors. theta energy: -50.234 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: 4 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -578.009413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.009413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.185821 (E_RNA) where: Base-Base interactions energy: -411.116 where: short stacking energy: -157.933 Base-Backbone interact. energy: -0.279 local terms energy: -166.791065 where: bonds (distance) C4'-P energy: -28.698 bonds (distance) P-C4' energy: -27.720 flat angles C4'-P-C4' energy: -32.400 flat angles P-C4'-P energy: -26.324 tors. eta vs tors. theta energy: -51.649 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -525.473284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.473284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.989953 (E_RNA) where: Base-Base interactions energy: -387.785 where: short stacking energy: -141.459 Base-Backbone interact. energy: 0.103 local terms energy: -139.307681 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -21.314 flat angles C4'-P-C4' energy: -31.548 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -39.719 Dist. restrs. and SS energy: 1.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -532.802583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.802583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.095174 (E_RNA) where: Base-Base interactions energy: -396.304 where: short stacking energy: -148.257 Base-Backbone interact. energy: 0.454 local terms energy: -137.245002 where: bonds (distance) C4'-P energy: -28.487 bonds (distance) P-C4' energy: -19.876 flat angles C4'-P-C4' energy: -25.602 flat angles P-C4'-P energy: -24.928 tors. eta vs tors. theta energy: -38.352 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -498.779262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.779262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.308085 (E_RNA) where: Base-Base interactions energy: -368.455 where: short stacking energy: -129.314 Base-Backbone interact. energy: -0.082 local terms energy: -132.771364 where: bonds (distance) C4'-P energy: -26.405 bonds (distance) P-C4' energy: -27.620 flat angles C4'-P-C4' energy: -27.611 flat angles P-C4'-P energy: -16.291 tors. eta vs tors. theta energy: -34.844 Dist. restrs. and SS energy: 2.529 (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: 6 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -485.709037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.709037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.370168 (E_RNA) where: Base-Base interactions energy: -360.412 where: short stacking energy: -130.258 Base-Backbone interact. energy: -0.130 local terms energy: -128.828100 where: bonds (distance) C4'-P energy: -16.946 bonds (distance) P-C4' energy: -28.862 flat angles C4'-P-C4' energy: -27.989 flat angles P-C4'-P energy: -16.456 tors. eta vs tors. theta energy: -38.574 Dist. restrs. and SS energy: 3.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -481.673402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.673402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.585790 (E_RNA) where: Base-Base interactions energy: -356.044 where: short stacking energy: -134.642 Base-Backbone interact. energy: -0.286 local terms energy: -130.647603 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -26.664 flat angles C4'-P-C4' energy: -24.091 flat angles P-C4'-P energy: -16.139 tors. eta vs tors. theta energy: -37.490 Dist. restrs. and SS energy: 1.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.392 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -608.347312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.347312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.396908 (E_RNA) where: Base-Base interactions energy: -444.711 where: short stacking energy: -165.705 Base-Backbone interact. energy: -0.000 local terms energy: -163.685334 where: bonds (distance) C4'-P energy: -24.564 bonds (distance) P-C4' energy: -30.511 flat angles C4'-P-C4' energy: -36.051 flat angles P-C4'-P energy: -22.224 tors. eta vs tors. theta energy: -50.335 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -591.405612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.405612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.769860 (E_RNA) where: Base-Base interactions energy: -433.381 where: short stacking energy: -167.917 Base-Backbone interact. energy: -0.003 local terms energy: -158.385850 where: bonds (distance) C4'-P energy: -29.533 bonds (distance) P-C4' energy: -28.786 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -20.328 tors. eta vs tors. theta energy: -49.078 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -583.481082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.481082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.841013 (E_RNA) where: Base-Base interactions energy: -430.659 where: short stacking energy: -163.102 Base-Backbone interact. energy: -0.007 local terms energy: -153.175506 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -20.546 flat angles C4'-P-C4' energy: -35.805 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -47.727 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -582.045620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.045620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.270773 (E_RNA) where: Base-Base interactions energy: -428.951 where: short stacking energy: -158.356 Base-Backbone interact. energy: -0.156 local terms energy: -153.163186 where: bonds (distance) C4'-P energy: -23.528 bonds (distance) P-C4' energy: -27.681 flat angles C4'-P-C4' energy: -29.784 flat angles P-C4'-P energy: -24.745 tors. eta vs tors. theta energy: -47.426 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: 237 Temperature: 1.100000 Total energy: -578.539304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.539304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.143922 (E_RNA) where: Base-Base interactions energy: -423.389 where: short stacking energy: -159.897 Base-Backbone interact. energy: -0.001 local terms energy: -155.754740 where: bonds (distance) C4'-P energy: -28.141 bonds (distance) P-C4' energy: -27.205 flat angles C4'-P-C4' energy: -28.997 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -48.721 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -532.534179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.534179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.638996 (E_RNA) where: Base-Base interactions energy: -395.645 where: short stacking energy: -150.847 Base-Backbone interact. energy: 0.100 local terms energy: -138.815116 where: bonds (distance) C4'-P energy: -19.078 bonds (distance) P-C4' energy: -29.179 flat angles C4'-P-C4' energy: -29.527 flat angles P-C4'-P energy: -20.068 tors. eta vs tors. theta energy: -40.963 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.721 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -522.129543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.129543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.446951 (E_RNA) where: Base-Base interactions energy: -387.545 where: short stacking energy: -141.130 Base-Backbone interact. energy: 0.105 local terms energy: -135.006876 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -29.281 flat angles C4'-P-C4' energy: -27.551 flat angles P-C4'-P energy: -17.198 tors. eta vs tors. theta energy: -36.471 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -493.652369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.652369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.580559 (E_RNA) where: Base-Base interactions energy: -353.384 where: short stacking energy: -134.366 Base-Backbone interact. energy: -0.008 local terms energy: -144.722760 where: bonds (distance) C4'-P energy: -31.435 bonds (distance) P-C4' energy: -27.783 flat angles C4'-P-C4' energy: -33.673 flat angles P-C4'-P energy: -16.930 tors. eta vs tors. theta energy: -34.902 Dist. restrs. and SS energy: 3.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.534 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -496.422414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.422414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.584675 (E_RNA) where: Base-Base interactions energy: -384.008 where: short stacking energy: -141.259 Base-Backbone interact. energy: 0.517 local terms energy: -117.093790 where: bonds (distance) C4'-P energy: -14.804 bonds (distance) P-C4' energy: -17.339 flat angles C4'-P-C4' energy: -29.492 flat angles P-C4'-P energy: -16.627 tors. eta vs tors. theta energy: -38.832 Dist. restrs. and SS energy: 4.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -476.088764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.088764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.023573 (E_RNA) where: Base-Base interactions energy: -346.743 where: short stacking energy: -121.937 Base-Backbone interact. energy: 3.397 local terms energy: -133.677527 where: bonds (distance) C4'-P energy: -27.076 bonds (distance) P-C4' energy: -22.723 flat angles C4'-P-C4' energy: -29.468 flat angles P-C4'-P energy: -18.681 tors. eta vs tors. theta energy: -35.730 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -605.661093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.661093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.775488 (E_RNA) where: Base-Base interactions energy: -438.765 where: short stacking energy: -163.141 Base-Backbone interact. energy: -0.004 local terms energy: -167.006109 where: bonds (distance) C4'-P energy: -32.544 bonds (distance) P-C4' energy: -28.443 flat angles C4'-P-C4' energy: -31.422 flat angles P-C4'-P energy: -22.207 tors. eta vs tors. theta energy: -52.390 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: 8 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -592.990912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.990912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.080118 (E_RNA) where: Base-Base interactions energy: -431.146 where: short stacking energy: -158.854 Base-Backbone interact. energy: -0.001 local terms energy: -161.933028 where: bonds (distance) C4'-P energy: -24.977 bonds (distance) P-C4' energy: -31.232 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -24.666 tors. eta vs tors. theta energy: -48.163 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -594.998668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.998668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.500736 (E_RNA) where: Base-Base interactions energy: -443.532 where: short stacking energy: -166.236 Base-Backbone interact. energy: -0.003 local terms energy: -151.965937 where: bonds (distance) C4'-P energy: -23.932 bonds (distance) P-C4' energy: -25.345 flat angles C4'-P-C4' energy: -28.476 flat angles P-C4'-P energy: -24.582 tors. eta vs tors. theta energy: -49.631 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: 5 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -580.697556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.697556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.088757 (E_RNA) where: Base-Base interactions energy: -423.239 where: short stacking energy: -156.093 Base-Backbone interact. energy: -0.000 local terms energy: -157.849776 where: bonds (distance) C4'-P energy: -27.672 bonds (distance) P-C4' energy: -26.120 flat angles C4'-P-C4' energy: -33.876 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -47.656 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: 10 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -548.824691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.824691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.563339 (E_RNA) where: Base-Base interactions energy: -407.640 where: short stacking energy: -152.728 Base-Backbone interact. energy: 1.862 local terms energy: -143.933503 where: bonds (distance) C4'-P energy: -27.232 bonds (distance) P-C4' energy: -29.016 flat angles C4'-P-C4' energy: -28.818 flat angles P-C4'-P energy: -17.596 tors. eta vs tors. theta energy: -41.272 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -563.781885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.781885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.077336 (E_RNA) where: Base-Base interactions energy: -416.603 where: short stacking energy: -158.257 Base-Backbone interact. energy: -0.038 local terms energy: -147.436344 where: bonds (distance) C4'-P energy: -21.547 bonds (distance) P-C4' energy: -25.005 flat angles C4'-P-C4' energy: -28.881 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -50.451 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: 238 Temperature: 1.200000 Total energy: -537.742853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.742853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.695082 (E_RNA) where: Base-Base interactions energy: -390.716 where: short stacking energy: -150.824 Base-Backbone interact. energy: -0.666 local terms energy: -147.313009 where: bonds (distance) C4'-P energy: -25.993 bonds (distance) P-C4' energy: -26.281 flat angles C4'-P-C4' energy: -33.963 flat angles P-C4'-P energy: -20.186 tors. eta vs tors. theta energy: -40.891 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: 8, replica: 6 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -509.717247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.717247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.094872 (E_RNA) where: Base-Base interactions energy: -376.540 where: short stacking energy: -135.596 Base-Backbone interact. energy: 0.892 local terms energy: -134.544157 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -24.509 flat angles C4'-P-C4' energy: -31.775 flat angles P-C4'-P energy: -17.997 tors. eta vs tors. theta energy: -36.862 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -493.912261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.912261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.126402 (E_RNA) where: Base-Base interactions energy: -385.158 where: short stacking energy: -140.369 Base-Backbone interact. energy: 0.794 local terms energy: -114.320146 where: bonds (distance) C4'-P energy: -14.284 bonds (distance) P-C4' energy: -21.303 flat angles C4'-P-C4' energy: -25.208 flat angles P-C4'-P energy: -17.659 tors. eta vs tors. theta energy: -35.866 Dist. restrs. and SS energy: 4.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.558 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -481.606197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.606197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.217571 (E_RNA) where: Base-Base interactions energy: -363.433 where: short stacking energy: -132.894 Base-Backbone interact. energy: 0.634 local terms energy: -121.417986 where: bonds (distance) C4'-P energy: -19.719 bonds (distance) P-C4' energy: -24.639 flat angles C4'-P-C4' energy: -19.462 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -36.703 Dist. restrs. and SS energy: 2.611 (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: 3 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -608.081386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.081386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.253271 (E_RNA) where: Base-Base interactions energy: -435.543 where: short stacking energy: -162.530 Base-Backbone interact. energy: -0.216 local terms energy: -172.493527 where: bonds (distance) C4'-P energy: -31.190 bonds (distance) P-C4' energy: -32.698 flat angles C4'-P-C4' energy: -32.701 flat angles P-C4'-P energy: -25.693 tors. eta vs tors. theta energy: -50.211 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -598.221335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.221335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.483266 (E_RNA) where: Base-Base interactions energy: -434.386 where: short stacking energy: -165.481 Base-Backbone interact. energy: -0.001 local terms energy: -164.097172 where: bonds (distance) C4'-P energy: -27.660 bonds (distance) P-C4' energy: -29.440 flat angles C4'-P-C4' energy: -33.426 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -49.108 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -596.888259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.888259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.281797 (E_RNA) where: Base-Base interactions energy: -441.274 where: short stacking energy: -170.084 Base-Backbone interact. energy: -0.000 local terms energy: -156.007091 where: bonds (distance) C4'-P energy: -25.861 bonds (distance) P-C4' energy: -27.711 flat angles C4'-P-C4' energy: -32.606 flat angles P-C4'-P energy: -21.759 tors. eta vs tors. theta energy: -48.071 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -569.055934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.055934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.515655 (E_RNA) where: Base-Base interactions energy: -427.783 where: short stacking energy: -158.048 Base-Backbone interact. energy: 0.030 local terms energy: -142.002851 where: bonds (distance) C4'-P energy: -19.484 bonds (distance) P-C4' energy: -24.200 flat angles C4'-P-C4' energy: -30.007 flat angles P-C4'-P energy: -23.422 tors. eta vs tors. theta energy: -44.889 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -573.101287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.101287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.191764 (E_RNA) where: Base-Base interactions energy: -422.996 where: short stacking energy: -164.714 Base-Backbone interact. energy: -0.587 local terms energy: -149.608178 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -22.717 flat angles C4'-P-C4' energy: -30.432 flat angles P-C4'-P energy: -22.967 tors. eta vs tors. theta energy: -48.913 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: 2 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -567.480001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.480001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.728869 (E_RNA) where: Base-Base interactions energy: -413.381 where: short stacking energy: -161.642 Base-Backbone interact. energy: -0.000 local terms energy: -154.346903 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -29.610 flat angles C4'-P-C4' energy: -26.940 flat angles P-C4'-P energy: -24.572 tors. eta vs tors. theta energy: -48.670 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -526.411148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.411148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.893576 (E_RNA) where: Base-Base interactions energy: -392.953 where: short stacking energy: -141.753 Base-Backbone interact. energy: -0.574 local terms energy: -134.367186 where: bonds (distance) C4'-P energy: -20.009 bonds (distance) P-C4' energy: -30.903 flat angles C4'-P-C4' energy: -23.652 flat angles P-C4'-P energy: -20.771 tors. eta vs tors. theta energy: -39.033 Dist. restrs. and SS energy: 1.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -514.930102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.930102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.893603 (E_RNA) where: Base-Base interactions energy: -389.134 where: short stacking energy: -141.906 Base-Backbone interact. energy: 0.404 local terms energy: -131.185360 where: bonds (distance) C4'-P energy: -24.344 bonds (distance) P-C4' energy: -18.474 flat angles C4'-P-C4' energy: -29.295 flat angles P-C4'-P energy: -21.602 tors. eta vs tors. theta energy: -37.470 Dist. restrs. and SS energy: 4.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -484.823735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.823735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.835451 (E_RNA) where: Base-Base interactions energy: -370.591 where: short stacking energy: -141.047 Base-Backbone interact. energy: -0.016 local terms energy: -120.228463 where: bonds (distance) C4'-P energy: -18.725 bonds (distance) P-C4' energy: -24.808 flat angles C4'-P-C4' energy: -23.493 flat angles P-C4'-P energy: -14.871 tors. eta vs tors. theta energy: -38.331 Dist. restrs. and SS energy: 6.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -487.236279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.236279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.410924 (E_RNA) where: Base-Base interactions energy: -364.115 where: short stacking energy: -125.850 Base-Backbone interact. energy: 0.514 local terms energy: -125.809101 where: bonds (distance) C4'-P energy: -13.468 bonds (distance) P-C4' energy: -29.127 flat angles C4'-P-C4' energy: -26.234 flat angles P-C4'-P energy: -18.644 tors. eta vs tors. theta energy: -38.336 Dist. restrs. and SS energy: 2.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -606.323288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.323288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.371217 (E_RNA) where: Base-Base interactions energy: -441.866 where: short stacking energy: -167.386 Base-Backbone interact. energy: -0.001 local terms energy: -164.504085 where: bonds (distance) C4'-P energy: -27.807 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -32.875 flat angles P-C4'-P energy: -24.810 tors. eta vs tors. theta energy: -50.681 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -599.216522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.216522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.532350 (E_RNA) where: Base-Base interactions energy: -441.005 where: short stacking energy: -166.423 Base-Backbone interact. energy: -0.000 local terms energy: -158.527329 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -28.113 flat angles C4'-P-C4' energy: -31.117 flat angles P-C4'-P energy: -21.071 tors. eta vs tors. theta energy: -51.763 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: 240 Temperature: 1.000000 Total energy: -592.472864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.472864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.764823 (E_RNA) where: Base-Base interactions energy: -427.825 where: short stacking energy: -165.384 Base-Backbone interact. energy: -0.042 local terms energy: -164.898218 where: bonds (distance) C4'-P energy: -30.879 bonds (distance) P-C4' energy: -29.072 flat angles C4'-P-C4' energy: -29.576 flat angles P-C4'-P energy: -25.952 tors. eta vs tors. theta energy: -49.420 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: 10 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -562.029640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.029640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.634076 (E_RNA) where: Base-Base interactions energy: -422.764 where: short stacking energy: -157.347 Base-Backbone interact. energy: -0.368 local terms energy: -139.502653 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -28.938 flat angles C4'-P-C4' energy: -28.169 flat angles P-C4'-P energy: -15.332 tors. eta vs tors. theta energy: -40.940 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -578.667741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.667741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.825597 (E_RNA) where: Base-Base interactions energy: -423.317 where: short stacking energy: -162.088 Base-Backbone interact. energy: -0.001 local terms energy: -156.145636 where: bonds (distance) C4'-P energy: -26.627 bonds (distance) P-C4' energy: -28.975 flat angles C4'-P-C4' energy: -27.228 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: -50.840 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.638 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -574.908400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.908400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.215916 (E_RNA) where: Base-Base interactions energy: -420.818 where: short stacking energy: -155.829 Base-Backbone interact. energy: -0.001 local terms energy: -154.396509 where: bonds (distance) C4'-P energy: -22.678 bonds (distance) P-C4' energy: -27.535 flat angles C4'-P-C4' energy: -32.667 flat angles P-C4'-P energy: -23.630 tors. eta vs tors. theta energy: -47.887 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -533.309670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.309670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.790337 (E_RNA) where: Base-Base interactions energy: -399.635 where: short stacking energy: -143.725 Base-Backbone interact. energy: 1.493 local terms energy: -135.648541 where: bonds (distance) C4'-P energy: -25.689 bonds (distance) P-C4' energy: -21.262 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -15.958 tors. eta vs tors. theta energy: -41.347 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -516.909487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.909487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.973326 (E_RNA) where: Base-Base interactions energy: -379.791 where: short stacking energy: -138.592 Base-Backbone interact. energy: -0.122 local terms energy: -140.061166 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -27.479 flat angles C4'-P-C4' energy: -28.456 flat angles P-C4'-P energy: -22.209 tors. eta vs tors. theta energy: -38.055 Dist. restrs. and SS energy: 3.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -489.490986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.490986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.475807 (E_RNA) where: Base-Base interactions energy: -363.953 where: short stacking energy: -140.648 Base-Backbone interact. energy: -0.473 local terms energy: -129.847970 where: bonds (distance) C4'-P energy: -20.294 bonds (distance) P-C4' energy: -26.180 flat angles C4'-P-C4' energy: -27.566 flat angles P-C4'-P energy: -20.462 tors. eta vs tors. theta energy: -35.347 Dist. restrs. and SS energy: 3.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.798 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -466.745266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.745266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.585444 (E_RNA) where: Base-Base interactions energy: -342.822 where: short stacking energy: -121.984 Base-Backbone interact. energy: 1.444 local terms energy: -129.207120 where: bonds (distance) C4'-P energy: -22.695 bonds (distance) P-C4' energy: -25.314 flat angles C4'-P-C4' energy: -27.190 flat angles P-C4'-P energy: -20.090 tors. eta vs tors. theta energy: -33.917 Dist. restrs. and SS energy: 3.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -600.334762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.334762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.594080 (E_RNA) where: Base-Base interactions energy: -430.454 where: short stacking energy: -165.784 Base-Backbone interact. energy: -0.001 local terms energy: -170.138535 where: bonds (distance) C4'-P energy: -33.763 bonds (distance) P-C4' energy: -31.201 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -51.588 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: 4 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -602.629938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.629938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.797550 (E_RNA) where: Base-Base interactions energy: -439.110 where: short stacking energy: -166.788 Base-Backbone interact. energy: -0.011 local terms energy: -163.676329 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -31.163 flat angles C4'-P-C4' energy: -31.855 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -52.056 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: 241 Temperature: 1.000000 Total energy: -596.807592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.807592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.399338 (E_RNA) where: Base-Base interactions energy: -436.337 where: short stacking energy: -166.892 Base-Backbone interact. energy: -0.003 local terms energy: -161.059048 where: bonds (distance) C4'-P energy: -30.420 bonds (distance) P-C4' energy: -24.790 flat angles C4'-P-C4' energy: -30.712 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -52.069 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -584.672719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.672719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.919934 (E_RNA) where: Base-Base interactions energy: -433.893 where: short stacking energy: -168.885 Base-Backbone interact. energy: -0.043 local terms energy: -152.172435 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -29.537 flat angles C4'-P-C4' energy: -29.349 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -47.204 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.189 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -563.545194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.545194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.993079 (E_RNA) where: Base-Base interactions energy: -413.147 where: short stacking energy: -157.735 Base-Backbone interact. energy: 0.709 local terms energy: -151.554694 where: bonds (distance) C4'-P energy: -24.758 bonds (distance) P-C4' energy: -30.181 flat angles C4'-P-C4' energy: -32.726 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -41.736 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -529.104405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.104405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.636285 (E_RNA) where: Base-Base interactions energy: -403.084 where: short stacking energy: -148.113 Base-Backbone interact. energy: 5.606 local terms energy: -132.158133 where: bonds (distance) C4'-P energy: -22.232 bonds (distance) P-C4' energy: -21.488 flat angles C4'-P-C4' energy: -33.192 flat angles P-C4'-P energy: -16.502 tors. eta vs tors. theta energy: -38.745 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -557.510095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.510095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.482840 (E_RNA) where: Base-Base interactions energy: -411.855 where: short stacking energy: -155.442 Base-Backbone interact. energy: -0.124 local terms energy: -146.504018 where: bonds (distance) C4'-P energy: -22.398 bonds (distance) P-C4' energy: -19.515 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -50.274 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: 8, replica: 7 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -505.923166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.923166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.791270 (E_RNA) where: Base-Base interactions energy: -383.525 where: short stacking energy: -138.977 Base-Backbone interact. energy: -0.734 local terms energy: -122.531959 where: bonds (distance) C4'-P energy: -18.873 bonds (distance) P-C4' energy: -24.908 flat angles C4'-P-C4' energy: -27.819 flat angles P-C4'-P energy: -13.404 tors. eta vs tors. theta energy: -37.527 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -481.567369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.567369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.240171 (E_RNA) where: Base-Base interactions energy: -348.016 where: short stacking energy: -121.881 Base-Backbone interact. energy: -0.431 local terms energy: -136.793419 where: bonds (distance) C4'-P energy: -30.912 bonds (distance) P-C4' energy: -24.424 flat angles C4'-P-C4' energy: -30.127 flat angles P-C4'-P energy: -18.936 tors. eta vs tors. theta energy: -32.394 Dist. restrs. and SS energy: 3.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -485.462095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.462095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.315840 (E_RNA) where: Base-Base interactions energy: -363.282 where: short stacking energy: -129.671 Base-Backbone interact. energy: 1.661 local terms energy: -124.694491 where: bonds (distance) C4'-P energy: -20.060 bonds (distance) P-C4' energy: -27.173 flat angles C4'-P-C4' energy: -26.770 flat angles P-C4'-P energy: -13.462 tors. eta vs tors. theta energy: -37.230 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: 1, replica: 4 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -603.205941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.205941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.339117 (E_RNA) where: Base-Base interactions energy: -437.596 where: short stacking energy: -164.096 Base-Backbone interact. energy: -0.001 local terms energy: -165.741897 where: bonds (distance) C4'-P energy: -26.431 bonds (distance) P-C4' energy: -32.172 flat angles C4'-P-C4' energy: -32.500 flat angles P-C4'-P energy: -23.218 tors. eta vs tors. theta energy: -51.420 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -592.201169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.201169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.527926 (E_RNA) where: Base-Base interactions energy: -436.574 where: short stacking energy: -164.067 Base-Backbone interact. energy: -0.002 local terms energy: -157.682726 where: bonds (distance) C4'-P energy: -27.561 bonds (distance) P-C4' energy: -29.634 flat angles C4'-P-C4' energy: -30.141 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: -49.191 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.732 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -594.859412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.859412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.084418 (E_RNA) where: Base-Base interactions energy: -430.501 where: short stacking energy: -160.865 Base-Backbone interact. energy: -0.002 local terms energy: -164.580826 where: bonds (distance) C4'-P energy: -27.929 bonds (distance) P-C4' energy: -26.576 flat angles C4'-P-C4' energy: -33.444 flat angles P-C4'-P energy: -24.660 tors. eta vs tors. theta energy: -51.972 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -575.096930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.096930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.222900 (E_RNA) where: Base-Base interactions energy: -419.708 where: short stacking energy: -156.330 Base-Backbone interact. energy: -0.001 local terms energy: -156.129129 where: bonds (distance) C4'-P energy: -24.364 bonds (distance) P-C4' energy: -22.967 flat angles C4'-P-C4' energy: -34.791 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -50.686 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.616 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -557.770711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.770711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.104686 (E_RNA) where: Base-Base interactions energy: -412.678 where: short stacking energy: -151.595 Base-Backbone interact. energy: -0.017 local terms energy: -145.556594 where: bonds (distance) C4'-P energy: -21.943 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -25.252 tors. eta vs tors. theta energy: -44.304 Dist. restrs. and SS energy: 0.334 (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: 9 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -539.123060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.123060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.899079 (E_RNA) where: Base-Base interactions energy: -399.995 where: short stacking energy: -138.908 Base-Backbone interact. energy: 2.856 local terms energy: -142.759959 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -24.691 flat angles C4'-P-C4' energy: -29.687 flat angles P-C4'-P energy: -24.883 tors. eta vs tors. theta energy: -39.612 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -528.006931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.006931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.471237 (E_RNA) where: Base-Base interactions energy: -396.315 where: short stacking energy: -145.178 Base-Backbone interact. energy: 1.558 local terms energy: -135.714316 where: bonds (distance) C4'-P energy: -23.596 bonds (distance) P-C4' energy: -22.212 flat angles C4'-P-C4' energy: -30.142 flat angles P-C4'-P energy: -19.520 tors. eta vs tors. theta energy: -40.244 Dist. restrs. and SS energy: 2.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -565.339656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.339656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.824098 (E_RNA) where: Base-Base interactions energy: -412.194 where: short stacking energy: -158.950 Base-Backbone interact. energy: -0.239 local terms energy: -153.390709 where: bonds (distance) C4'-P energy: -20.987 bonds (distance) P-C4' energy: -24.373 flat angles C4'-P-C4' energy: -34.265 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -50.376 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: 1 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -487.392608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.392608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.470515 (E_RNA) where: Base-Base interactions energy: -373.070 where: short stacking energy: -133.542 Base-Backbone interact. energy: 0.770 local terms energy: -117.170317 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -25.792 flat angles C4'-P-C4' energy: -17.211 flat angles P-C4'-P energy: -15.533 tors. eta vs tors. theta energy: -35.389 Dist. restrs. and SS energy: 2.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -478.147109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.147109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.592437 (E_RNA) where: Base-Base interactions energy: -359.850 where: short stacking energy: -131.810 Base-Backbone interact. energy: -0.399 local terms energy: -120.343222 where: bonds (distance) C4'-P energy: -13.042 bonds (distance) P-C4' energy: -29.426 flat angles C4'-P-C4' energy: -25.062 flat angles P-C4'-P energy: -17.679 tors. eta vs tors. theta energy: -35.133 Dist. restrs. and SS energy: 2.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -604.489136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.489136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.873385 (E_RNA) where: Base-Base interactions energy: -435.612 where: short stacking energy: -174.085 Base-Backbone interact. energy: -0.001 local terms energy: -169.260496 where: bonds (distance) C4'-P energy: -27.770 bonds (distance) P-C4' energy: -32.514 flat angles C4'-P-C4' energy: -30.442 flat angles P-C4'-P energy: -27.708 tors. eta vs tors. theta energy: -50.826 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -593.553417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.553417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.880093 (E_RNA) where: Base-Base interactions energy: -428.490 where: short stacking energy: -161.569 Base-Backbone interact. energy: -0.007 local terms energy: -165.382782 where: bonds (distance) C4'-P energy: -24.759 bonds (distance) P-C4' energy: -33.466 flat angles C4'-P-C4' energy: -35.578 flat angles P-C4'-P energy: -20.905 tors. eta vs tors. theta energy: -50.675 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -589.321116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.321116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.459698 (E_RNA) where: Base-Base interactions energy: -435.908 where: short stacking energy: -165.072 Base-Backbone interact. energy: -0.612 local terms energy: -153.262589 where: bonds (distance) C4'-P energy: -25.136 bonds (distance) P-C4' energy: -28.275 flat angles C4'-P-C4' energy: -29.879 flat angles P-C4'-P energy: -21.212 tors. eta vs tors. theta energy: -48.760 Dist. restrs. and SS energy: 0.139 (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: 5 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -581.830289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.830289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.011769 (E_RNA) where: Base-Base interactions energy: -436.576 where: short stacking energy: -164.355 Base-Backbone interact. energy: -0.000 local terms energy: -145.820523 where: bonds (distance) C4'-P energy: -18.501 bonds (distance) P-C4' energy: -23.977 flat angles C4'-P-C4' energy: -32.153 flat angles P-C4'-P energy: -22.952 tors. eta vs tors. theta energy: -48.238 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -565.531792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.531792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.774151 (E_RNA) where: Base-Base interactions energy: -421.154 where: short stacking energy: -158.948 Base-Backbone interact. energy: -0.145 local terms energy: -145.368724 where: bonds (distance) C4'-P energy: -30.293 bonds (distance) P-C4' energy: -18.927 flat angles C4'-P-C4' energy: -32.256 flat angles P-C4'-P energy: -20.547 tors. eta vs tors. theta energy: -43.345 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.894 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -542.491897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.491897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.198413 (E_RNA) where: Base-Base interactions energy: -403.782 where: short stacking energy: -145.996 Base-Backbone interact. energy: -0.359 local terms energy: -139.057199 where: bonds (distance) C4'-P energy: -29.631 bonds (distance) P-C4' energy: -21.357 flat angles C4'-P-C4' energy: -32.839 flat angles P-C4'-P energy: -17.970 tors. eta vs tors. theta energy: -37.261 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -512.089239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.089239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.426019 (E_RNA) where: Base-Base interactions energy: -381.080 where: short stacking energy: -141.657 Base-Backbone interact. energy: 1.928 local terms energy: -137.273752 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -27.331 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -17.780 tors. eta vs tors. theta energy: -38.005 Dist. restrs. and SS energy: 4.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -565.191627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.191627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.577190 (E_RNA) where: Base-Base interactions energy: -423.857 where: short stacking energy: -163.459 Base-Backbone interact. energy: -0.575 local terms energy: -141.144665 where: bonds (distance) C4'-P energy: -20.395 bonds (distance) P-C4' energy: -17.346 flat angles C4'-P-C4' energy: -29.174 flat angles P-C4'-P energy: -23.281 tors. eta vs tors. theta energy: -50.948 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: 9, replica: 1 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -496.127357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.127357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.484944 (E_RNA) where: Base-Base interactions energy: -365.002 where: short stacking energy: -131.460 Base-Backbone interact. energy: -0.100 local terms energy: -133.382747 where: bonds (distance) C4'-P energy: -21.630 bonds (distance) P-C4' energy: -28.610 flat angles C4'-P-C4' energy: -28.816 flat angles P-C4'-P energy: -18.722 tors. eta vs tors. theta energy: -35.605 Dist. restrs. and SS energy: 2.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -475.244647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.244647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.362125 (E_RNA) where: Base-Base interactions energy: -358.820 where: short stacking energy: -129.194 Base-Backbone interact. energy: -0.168 local terms energy: -121.592161 where: bonds (distance) C4'-P energy: -20.890 bonds (distance) P-C4' energy: -22.308 flat angles C4'-P-C4' energy: -28.158 flat angles P-C4'-P energy: -18.438 tors. eta vs tors. theta energy: -31.798 Dist. restrs. and SS energy: 5.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -599.811279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.811279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.886443 (E_RNA) where: Base-Base interactions energy: -430.564 where: short stacking energy: -163.710 Base-Backbone interact. energy: -0.001 local terms energy: -169.321787 where: bonds (distance) C4'-P energy: -31.815 bonds (distance) P-C4' energy: -32.528 flat angles C4'-P-C4' energy: -28.688 flat angles P-C4'-P energy: -27.526 tors. eta vs tors. theta energy: -48.765 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -601.599696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.599696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.718305 (E_RNA) where: Base-Base interactions energy: -433.698 where: short stacking energy: -163.370 Base-Backbone interact. energy: -0.005 local terms energy: -168.015548 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -27.772 flat angles C4'-P-C4' energy: -34.450 flat angles P-C4'-P energy: -26.541 tors. eta vs tors. theta energy: -52.766 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: 3 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -595.936113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.936113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.105475 (E_RNA) where: Base-Base interactions energy: -432.100 where: short stacking energy: -161.611 Base-Backbone interact. energy: -0.121 local terms energy: -163.884931 where: bonds (distance) C4'-P energy: -31.051 bonds (distance) P-C4' energy: -31.690 flat angles C4'-P-C4' energy: -32.843 flat angles P-C4'-P energy: -20.649 tors. eta vs tors. theta energy: -47.652 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -586.496208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.496208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.635647 (E_RNA) where: Base-Base interactions energy: -430.778 where: short stacking energy: -163.780 Base-Backbone interact. energy: -0.001 local terms energy: -156.104943 where: bonds (distance) C4'-P energy: -27.792 bonds (distance) P-C4' energy: -25.351 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -48.857 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -548.405933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.405933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.666029 (E_RNA) where: Base-Base interactions energy: -403.982 where: short stacking energy: -149.069 Base-Backbone interact. energy: -0.164 local terms energy: -144.704404 where: bonds (distance) C4'-P energy: -28.714 bonds (distance) P-C4' energy: -25.639 flat angles C4'-P-C4' energy: -31.006 flat angles P-C4'-P energy: -17.856 tors. eta vs tors. theta energy: -41.489 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -519.462410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.462410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.259127 (E_RNA) where: Base-Base interactions energy: -380.838 where: short stacking energy: -142.413 Base-Backbone interact. energy: 0.964 local terms energy: -140.384547 where: bonds (distance) C4'-P energy: -28.073 bonds (distance) P-C4' energy: -27.661 flat angles C4'-P-C4' energy: -27.469 flat angles P-C4'-P energy: -19.887 tors. eta vs tors. theta energy: -37.295 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -570.206837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.206837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.556049 (E_RNA) where: Base-Base interactions energy: -423.420 where: short stacking energy: -159.075 Base-Backbone interact. energy: -0.002 local terms energy: -147.134751 where: bonds (distance) C4'-P energy: -25.192 bonds (distance) P-C4' energy: -21.569 flat angles C4'-P-C4' energy: -31.283 flat angles P-C4'-P energy: -17.700 tors. eta vs tors. theta energy: -51.389 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: 7 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -516.109813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.109813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.528623 (E_RNA) where: Base-Base interactions energy: -377.987 where: short stacking energy: -132.772 Base-Backbone interact. energy: 1.366 local terms energy: -140.907721 where: bonds (distance) C4'-P energy: -28.521 bonds (distance) P-C4' energy: -30.748 flat angles C4'-P-C4' energy: -25.747 flat angles P-C4'-P energy: -17.431 tors. eta vs tors. theta energy: -38.460 Dist. restrs. and SS energy: 1.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -495.925256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.925256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.891127 (E_RNA) where: Base-Base interactions energy: -371.234 where: short stacking energy: -133.040 Base-Backbone interact. energy: -0.267 local terms energy: -126.389302 where: bonds (distance) C4'-P energy: -24.120 bonds (distance) P-C4' energy: -22.324 flat angles C4'-P-C4' energy: -29.182 flat angles P-C4'-P energy: -16.033 tors. eta vs tors. theta energy: -34.731 Dist. restrs. and SS energy: 1.966 (S_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: 244 Temperature: 1.350000 Total energy: -482.150230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.150230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.529891 (E_RNA) where: Base-Base interactions energy: -353.891 where: short stacking energy: -122.937 Base-Backbone interact. energy: -0.211 local terms energy: -129.427543 where: bonds (distance) C4'-P energy: -27.055 bonds (distance) P-C4' energy: -27.399 flat angles C4'-P-C4' energy: -26.096 flat angles P-C4'-P energy: -13.704 tors. eta vs tors. theta energy: -35.173 Dist. restrs. and SS energy: 1.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -602.105432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.105432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.195802 (E_RNA) where: Base-Base interactions energy: -436.205 where: short stacking energy: -160.789 Base-Backbone interact. energy: -0.001 local terms energy: -165.989319 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -30.882 flat angles C4'-P-C4' energy: -31.514 flat angles P-C4'-P energy: -27.087 tors. eta vs tors. theta energy: -49.985 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: 4 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -596.053841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.053841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.222552 (E_RNA) where: Base-Base interactions energy: -436.286 where: short stacking energy: -165.262 Base-Backbone interact. energy: -0.000 local terms energy: -159.936018 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -31.298 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -23.965 tors. eta vs tors. theta energy: -47.933 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: 245 Temperature: 1.000000 Total energy: -584.410842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.410842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.951667 (E_RNA) where: Base-Base interactions energy: -432.306 where: short stacking energy: -164.299 Base-Backbone interact. energy: -0.002 local terms energy: -152.643466 where: bonds (distance) C4'-P energy: -25.608 bonds (distance) P-C4' energy: -26.376 flat angles C4'-P-C4' energy: -28.931 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: -50.081 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: 5 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -593.845090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.845090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.266066 (E_RNA) where: Base-Base interactions energy: -424.862 where: short stacking energy: -165.165 Base-Backbone interact. energy: -0.002 local terms energy: -170.132048 where: bonds (distance) C4'-P energy: -29.211 bonds (distance) P-C4' energy: -29.976 flat angles C4'-P-C4' energy: -34.676 flat angles P-C4'-P energy: -23.461 tors. eta vs tors. theta energy: -52.807 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.730 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -544.862118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.862118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.560078 (E_RNA) where: Base-Base interactions energy: -420.195 where: short stacking energy: -155.413 Base-Backbone interact. energy: 3.512 local terms energy: -128.877111 where: bonds (distance) C4'-P energy: -24.381 bonds (distance) P-C4' energy: -16.936 flat angles C4'-P-C4' energy: -27.831 flat angles P-C4'-P energy: -19.852 tors. eta vs tors. theta energy: -39.877 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -580.221224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.221224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.568465 (E_RNA) where: Base-Base interactions energy: -420.513 where: short stacking energy: -160.607 Base-Backbone interact. energy: 2.994 local terms energy: -163.049261 where: bonds (distance) C4'-P energy: -27.526 bonds (distance) P-C4' energy: -30.423 flat angles C4'-P-C4' energy: -30.136 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -50.593 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: 9 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -521.409323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.409323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.082911 (E_RNA) where: Base-Base interactions energy: -384.331 where: short stacking energy: -141.865 Base-Backbone interact. energy: -0.136 local terms energy: -137.615887 where: bonds (distance) C4'-P energy: -21.828 bonds (distance) P-C4' energy: -31.079 flat angles C4'-P-C4' energy: -26.573 flat angles P-C4'-P energy: -19.315 tors. eta vs tors. theta energy: -38.821 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -519.558956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.558956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.670666 (E_RNA) where: Base-Base interactions energy: -382.023 where: short stacking energy: -138.794 Base-Backbone interact. energy: -0.899 local terms energy: -138.748849 where: bonds (distance) C4'-P energy: -18.580 bonds (distance) P-C4' energy: -29.560 flat angles C4'-P-C4' energy: -28.327 flat angles P-C4'-P energy: -23.187 tors. eta vs tors. theta energy: -39.096 Dist. restrs. and SS energy: 2.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -487.432102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.432102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.987918 (E_RNA) where: Base-Base interactions energy: -355.634 where: short stacking energy: -133.462 Base-Backbone interact. energy: -0.728 local terms energy: -133.625799 where: bonds (distance) C4'-P energy: -12.809 bonds (distance) P-C4' energy: -29.214 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -21.645 tors. eta vs tors. theta energy: -38.971 Dist. restrs. and SS energy: 2.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -486.474636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.474636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.878573 (E_RNA) where: Base-Base interactions energy: -366.355 where: short stacking energy: -142.678 Base-Backbone interact. energy: -0.266 local terms energy: -122.257475 where: bonds (distance) C4'-P energy: -21.794 bonds (distance) P-C4' energy: -24.923 flat angles C4'-P-C4' energy: -21.110 flat angles P-C4'-P energy: -19.549 tors. eta vs tors. theta energy: -34.881 Dist. restrs. and SS energy: 2.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -603.054974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.054974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.170855 (E_RNA) where: Base-Base interactions energy: -445.712 where: short stacking energy: -171.178 Base-Backbone interact. energy: -0.001 local terms energy: -157.458099 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -28.466 flat angles C4'-P-C4' energy: -31.985 flat angles P-C4'-P energy: -26.262 tors. eta vs tors. theta energy: -49.429 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -594.499296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.499296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.877356 (E_RNA) where: Base-Base interactions energy: -438.766 where: short stacking energy: -166.596 Base-Backbone interact. energy: -0.002 local terms energy: -156.110167 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -27.506 flat angles C4'-P-C4' energy: -29.070 flat angles P-C4'-P energy: -24.336 tors. eta vs tors. theta energy: -50.610 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: 5 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -592.185065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.185065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.531738 (E_RNA) where: Base-Base interactions energy: -438.050 where: short stacking energy: -164.540 Base-Backbone interact. energy: -0.002 local terms energy: -154.530396 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -25.844 flat angles C4'-P-C4' energy: -31.006 flat angles P-C4'-P energy: -25.015 tors. eta vs tors. theta energy: -47.408 Dist. restrs. and SS energy: 0.347 (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: 3 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -578.896343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.896343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.025382 (E_RNA) where: Base-Base interactions energy: -431.894 where: short stacking energy: -166.208 Base-Backbone interact. energy: -0.004 local terms energy: -147.127451 where: bonds (distance) C4'-P energy: -26.447 bonds (distance) P-C4' energy: -23.116 flat angles C4'-P-C4' energy: -31.186 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -48.422 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -565.352595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.352595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.888594 (E_RNA) where: Base-Base interactions energy: -419.292 where: short stacking energy: -160.661 Base-Backbone interact. energy: -0.022 local terms energy: -146.574378 where: bonds (distance) C4'-P energy: -24.141 bonds (distance) P-C4' energy: -23.471 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -21.874 tors. eta vs tors. theta energy: -45.510 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -544.426404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.426404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.767269 (E_RNA) where: Base-Base interactions energy: -413.930 where: short stacking energy: -154.254 Base-Backbone interact. energy: 3.462 local terms energy: -134.985860 where: bonds (distance) C4'-P energy: -20.997 bonds (distance) P-C4' energy: -27.647 flat angles C4'-P-C4' energy: -29.360 flat angles P-C4'-P energy: -16.412 tors. eta vs tors. theta energy: -40.570 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.687 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -523.561962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.561962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.455539 (E_RNA) where: Base-Base interactions energy: -391.969 where: short stacking energy: -143.089 Base-Backbone interact. energy: 0.798 local terms energy: -135.284601 where: bonds (distance) C4'-P energy: -25.918 bonds (distance) P-C4' energy: -29.166 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -15.709 tors. eta vs tors. theta energy: -34.158 Dist. restrs. and SS energy: 2.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -513.499885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.499885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.714359 (E_RNA) where: Base-Base interactions energy: -384.596 where: short stacking energy: -145.321 Base-Backbone interact. energy: 1.185 local terms energy: -131.303007 where: bonds (distance) C4'-P energy: -21.511 bonds (distance) P-C4' energy: -28.767 flat angles C4'-P-C4' energy: -27.830 flat angles P-C4'-P energy: -14.578 tors. eta vs tors. theta energy: -38.617 Dist. restrs. and SS energy: 1.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -491.880642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.880642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.112390 (E_RNA) where: Base-Base interactions energy: -358.183 where: short stacking energy: -130.544 Base-Backbone interact. energy: -0.119 local terms energy: -136.810894 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -22.911 flat angles C4'-P-C4' energy: -28.391 flat angles P-C4'-P energy: -20.880 tors. eta vs tors. theta energy: -36.411 Dist. restrs. and SS energy: 3.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -487.402818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.402818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.492580 (E_RNA) where: Base-Base interactions energy: -364.067 where: short stacking energy: -135.005 Base-Backbone interact. energy: -0.218 local terms energy: -125.207484 where: bonds (distance) C4'-P energy: -18.216 bonds (distance) P-C4' energy: -25.193 flat angles C4'-P-C4' energy: -30.016 flat angles P-C4'-P energy: -19.147 tors. eta vs tors. theta energy: -32.636 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: 4 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -595.948963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.948963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.185268 (E_RNA) where: Base-Base interactions energy: -429.258 where: short stacking energy: -159.467 Base-Backbone interact. energy: -0.172 local terms energy: -166.755084 where: bonds (distance) C4'-P energy: -31.356 bonds (distance) P-C4' energy: -31.228 flat angles C4'-P-C4' energy: -31.514 flat angles P-C4'-P energy: -25.493 tors. eta vs tors. theta energy: -47.165 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: 247 Temperature: 0.950000 Total energy: -601.543511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.543511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.781334 (E_RNA) where: Base-Base interactions energy: -440.114 where: short stacking energy: -164.681 Base-Backbone interact. energy: -0.001 local terms energy: -161.666512 where: bonds (distance) C4'-P energy: -26.830 bonds (distance) P-C4' energy: -23.278 flat angles C4'-P-C4' energy: -32.893 flat angles P-C4'-P energy: -25.639 tors. eta vs tors. theta energy: -53.027 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -582.630212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.630212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.816201 (E_RNA) where: Base-Base interactions energy: -429.699 where: short stacking energy: -157.404 Base-Backbone interact. energy: -0.000 local terms energy: -156.541498 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -29.637 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -19.473 tors. eta vs tors. theta energy: -51.717 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.424 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -582.715652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.715652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.355430 (E_RNA) where: Base-Base interactions energy: -417.093 where: short stacking energy: -164.469 Base-Backbone interact. energy: -0.005 local terms energy: -166.258025 where: bonds (distance) C4'-P energy: -30.759 bonds (distance) P-C4' energy: -32.068 flat angles C4'-P-C4' energy: -33.574 flat angles P-C4'-P energy: -24.317 tors. eta vs tors. theta energy: -45.540 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -570.274265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.274265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.948700 (E_RNA) where: Base-Base interactions energy: -417.578 where: short stacking energy: -156.933 Base-Backbone interact. energy: -0.654 local terms energy: -154.026964 where: bonds (distance) C4'-P energy: -27.291 bonds (distance) P-C4' energy: -25.976 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -21.807 tors. eta vs tors. theta energy: -48.690 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.310 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -549.055159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.055159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.417783 (E_RNA) where: Base-Base interactions energy: -410.906 where: short stacking energy: -149.212 Base-Backbone interact. energy: 0.956 local terms energy: -139.467602 where: bonds (distance) C4'-P energy: -20.498 bonds (distance) P-C4' energy: -24.167 flat angles C4'-P-C4' energy: -29.627 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -42.276 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: 9 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -534.406418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.406418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.131555 (E_RNA) where: Base-Base interactions energy: -399.624 where: short stacking energy: -143.472 Base-Backbone interact. energy: 2.341 local terms energy: -137.848710 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -20.025 flat angles C4'-P-C4' energy: -30.619 flat angles P-C4'-P energy: -22.592 tors. eta vs tors. theta energy: -39.036 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: 8, replica: 7 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -506.127317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.127317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.660465 (E_RNA) where: Base-Base interactions energy: -374.888 where: short stacking energy: -135.232 Base-Backbone interact. energy: 0.394 local terms energy: -133.166774 where: bonds (distance) C4'-P energy: -18.719 bonds (distance) P-C4' energy: -24.249 flat angles C4'-P-C4' energy: -29.254 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -38.332 Dist. restrs. and SS energy: 1.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -497.783453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.783453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.811799 (E_RNA) where: Base-Base interactions energy: -370.919 where: short stacking energy: -136.242 Base-Backbone interact. energy: 4.332 local terms energy: -132.224807 where: bonds (distance) C4'-P energy: -22.760 bonds (distance) P-C4' energy: -23.861 flat angles C4'-P-C4' energy: -25.304 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: -39.160 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -498.585326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.585326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.554066 (E_RNA) where: Base-Base interactions energy: -370.933 where: short stacking energy: -132.744 Base-Backbone interact. energy: -0.941 local terms energy: -127.679790 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -14.605 flat angles C4'-P-C4' energy: -28.082 flat angles P-C4'-P energy: -22.170 tors. eta vs tors. theta energy: -38.596 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -605.944903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.944903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.219743 (E_RNA) where: Base-Base interactions energy: -437.611 where: short stacking energy: -165.699 Base-Backbone interact. energy: -0.001 local terms energy: -168.608344 where: bonds (distance) C4'-P energy: -29.982 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -34.489 flat angles P-C4'-P energy: -26.043 tors. eta vs tors. theta energy: -51.051 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: 4 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -602.262251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.262251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.348212 (E_RNA) where: Base-Base interactions energy: -437.139 where: short stacking energy: -164.516 Base-Backbone interact. energy: -0.001 local terms energy: -165.208231 where: bonds (distance) C4'-P energy: -27.403 bonds (distance) P-C4' energy: -29.592 flat angles C4'-P-C4' energy: -32.968 flat angles P-C4'-P energy: -23.869 tors. eta vs tors. theta energy: -51.375 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -582.124898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.124898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.502690 (E_RNA) where: Base-Base interactions energy: -430.690 where: short stacking energy: -164.150 Base-Backbone interact. energy: -0.012 local terms energy: -151.800474 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -24.189 flat angles C4'-P-C4' energy: -34.052 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -47.563 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -591.672471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.672471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.779965 (E_RNA) where: Base-Base interactions energy: -432.024 where: short stacking energy: -163.918 Base-Backbone interact. energy: -0.014 local terms energy: -161.077096 where: bonds (distance) C4'-P energy: -26.767 bonds (distance) P-C4' energy: -29.851 flat angles C4'-P-C4' energy: -32.237 flat angles P-C4'-P energy: -24.168 tors. eta vs tors. theta energy: -48.053 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.336 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -548.045696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.045696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.362295 (E_RNA) where: Base-Base interactions energy: -407.596 where: short stacking energy: -148.889 Base-Backbone interact. energy: 0.016 local terms energy: -140.782324 where: bonds (distance) C4'-P energy: -23.397 bonds (distance) P-C4' energy: -29.681 flat angles C4'-P-C4' energy: -30.426 flat angles P-C4'-P energy: -14.796 tors. eta vs tors. theta energy: -42.482 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -568.105396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.105396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.345031 (E_RNA) where: Base-Base interactions energy: -416.084 where: short stacking energy: -158.451 Base-Backbone interact. energy: -0.041 local terms energy: -152.737293 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -26.450 flat angles C4'-P-C4' energy: -32.484 flat angles P-C4'-P energy: -20.531 tors. eta vs tors. theta energy: -48.583 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.518 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -517.310229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.310229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.576781 (E_RNA) where: Base-Base interactions energy: -389.831 where: short stacking energy: -138.834 Base-Backbone interact. energy: -0.264 local terms energy: -130.920182 where: bonds (distance) C4'-P energy: -20.938 bonds (distance) P-C4' energy: -29.246 flat angles C4'-P-C4' energy: -24.715 flat angles P-C4'-P energy: -20.417 tors. eta vs tors. theta energy: -35.604 Dist. restrs. and SS energy: 3.267 (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: 9 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -503.515462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.515462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.665462 (E_RNA) where: Base-Base interactions energy: -368.943 where: short stacking energy: -138.199 Base-Backbone interact. energy: -0.452 local terms energy: -135.269908 where: bonds (distance) C4'-P energy: -24.639 bonds (distance) P-C4' energy: -27.527 flat angles C4'-P-C4' energy: -26.648 flat angles P-C4'-P energy: -21.242 tors. eta vs tors. theta energy: -35.213 Dist. restrs. and SS energy: 1.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -496.689566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.689566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.400657 (E_RNA) where: Base-Base interactions energy: -372.337 where: short stacking energy: -136.202 Base-Backbone interact. energy: -0.228 local terms energy: -126.835424 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -22.099 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -13.766 tors. eta vs tors. theta energy: -36.769 Dist. restrs. and SS energy: 2.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -484.987036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.987036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.850920 (E_RNA) where: Base-Base interactions energy: -373.610 where: short stacking energy: -132.611 Base-Backbone interact. energy: -1.357 local terms energy: -111.884388 where: bonds (distance) C4'-P energy: -19.687 bonds (distance) P-C4' energy: -13.259 flat angles C4'-P-C4' energy: -28.107 flat angles P-C4'-P energy: -14.849 tors. eta vs tors. theta energy: -35.982 Dist. restrs. and SS energy: 1.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -599.900813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.900813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.512509 (E_RNA) where: Base-Base interactions energy: -429.666 where: short stacking energy: -166.524 Base-Backbone interact. energy: -0.244 local terms energy: -170.603055 where: bonds (distance) C4'-P energy: -30.524 bonds (distance) P-C4' energy: -31.070 flat angles C4'-P-C4' energy: -35.100 flat angles P-C4'-P energy: -24.481 tors. eta vs tors. theta energy: -49.428 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: 2, replica: 2 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -602.644576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.644576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.963179 (E_RNA) where: Base-Base interactions energy: -442.793 where: short stacking energy: -172.272 Base-Backbone interact. energy: 0.316 local terms energy: -160.486345 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -24.365 flat angles C4'-P-C4' energy: -35.182 flat angles P-C4'-P energy: -25.787 tors. eta vs tors. theta energy: -51.235 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: 3, replica: 4 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -594.135402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.135402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.433323 (E_RNA) where: Base-Base interactions energy: -432.129 where: short stacking energy: -167.247 Base-Backbone interact. energy: -0.004 local terms energy: -162.299875 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -30.672 flat angles C4'-P-C4' energy: -35.414 flat angles P-C4'-P energy: -20.465 tors. eta vs tors. theta energy: -51.108 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -577.108435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.108435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.305050 (E_RNA) where: Base-Base interactions energy: -428.769 where: short stacking energy: -162.180 Base-Backbone interact. energy: -0.002 local terms energy: -152.453634 where: bonds (distance) C4'-P energy: -22.021 bonds (distance) P-C4' energy: -24.994 flat angles C4'-P-C4' energy: -32.728 flat angles P-C4'-P energy: -24.747 tors. eta vs tors. theta energy: -47.963 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.919 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -545.417797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.417797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.711451 (E_RNA) where: Base-Base interactions energy: -415.184 where: short stacking energy: -151.906 Base-Backbone interact. energy: 2.011 local terms energy: -133.132618 where: bonds (distance) C4'-P energy: -20.372 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -27.530 flat angles P-C4'-P energy: -15.659 tors. eta vs tors. theta energy: -43.218 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.594 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -564.824090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.824090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.454612 (E_RNA) where: Base-Base interactions energy: -419.819 where: short stacking energy: -157.261 Base-Backbone interact. energy: -0.575 local terms energy: -145.555752 where: bonds (distance) C4'-P energy: -20.534 bonds (distance) P-C4' energy: -24.071 flat angles C4'-P-C4' energy: -32.458 flat angles P-C4'-P energy: -20.146 tors. eta vs tors. theta energy: -48.347 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.495 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -509.588647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.588647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.390698 (E_RNA) where: Base-Base interactions energy: -377.095 where: short stacking energy: -132.313 Base-Backbone interact. energy: -0.198 local terms energy: -134.160636 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -27.317 flat angles C4'-P-C4' energy: -24.834 flat angles P-C4'-P energy: -20.063 tors. eta vs tors. theta energy: -37.967 Dist. restrs. and SS energy: 1.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -500.272746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.272746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.148648 (E_RNA) where: Base-Base interactions energy: -367.939 where: short stacking energy: -132.896 Base-Backbone interact. energy: -0.069 local terms energy: -133.140033 where: bonds (distance) C4'-P energy: -29.142 bonds (distance) P-C4' energy: -22.251 flat angles C4'-P-C4' energy: -28.653 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: -34.411 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -500.227559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.227559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.230685 (E_RNA) where: Base-Base interactions energy: -370.429 where: short stacking energy: -137.528 Base-Backbone interact. energy: -0.350 local terms energy: -133.452445 where: bonds (distance) C4'-P energy: -29.805 bonds (distance) P-C4' energy: -20.324 flat angles C4'-P-C4' energy: -26.586 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -34.838 Dist. restrs. and SS energy: 4.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -493.777320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.777320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.093636 (E_RNA) where: Base-Base interactions energy: -371.005 where: short stacking energy: -135.961 Base-Backbone interact. energy: -0.433 local terms energy: -125.655938 where: bonds (distance) C4'-P energy: -19.388 bonds (distance) P-C4' energy: -27.164 flat angles C4'-P-C4' energy: -27.880 flat angles P-C4'-P energy: -13.521 tors. eta vs tors. theta energy: -37.703 Dist. restrs. and SS energy: 3.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -603.033845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.033845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.329218 (E_RNA) where: Base-Base interactions energy: -428.921 where: short stacking energy: -166.418 Base-Backbone interact. energy: -0.001 local terms energy: -174.407243 where: bonds (distance) C4'-P energy: -31.999 bonds (distance) P-C4' energy: -31.473 flat angles C4'-P-C4' energy: -35.770 flat angles P-C4'-P energy: -25.009 tors. eta vs tors. theta energy: -50.156 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: 8 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -593.204387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.204387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.391047 (E_RNA) where: Base-Base interactions energy: -426.213 where: short stacking energy: -161.253 Base-Backbone interact. energy: -0.076 local terms energy: -167.102244 where: bonds (distance) C4'-P energy: -27.552 bonds (distance) P-C4' energy: -31.213 flat angles C4'-P-C4' energy: -31.121 flat angles P-C4'-P energy: -27.497 tors. eta vs tors. theta energy: -49.720 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -577.077869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.077869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.255688 (E_RNA) where: Base-Base interactions energy: -430.992 where: short stacking energy: -162.789 Base-Backbone interact. energy: -0.008 local terms energy: -150.914634 where: bonds (distance) C4'-P energy: -25.760 bonds (distance) P-C4' energy: -24.161 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: -47.374 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.660 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -584.441636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.441636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.738518 (E_RNA) where: Base-Base interactions energy: -435.147 where: short stacking energy: -161.983 Base-Backbone interact. energy: -0.001 local terms energy: -149.590704 where: bonds (distance) C4'-P energy: -20.820 bonds (distance) P-C4' energy: -26.249 flat angles C4'-P-C4' energy: -27.885 flat angles P-C4'-P energy: -24.296 tors. eta vs tors. theta energy: -50.341 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: 3 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -570.487709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.487709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.850125 (E_RNA) where: Base-Base interactions energy: -421.083 where: short stacking energy: -157.543 Base-Backbone interact. energy: -0.240 local terms energy: -149.990416 where: bonds (distance) C4'-P energy: -22.524 bonds (distance) P-C4' energy: -26.519 flat angles C4'-P-C4' energy: -30.309 flat angles P-C4'-P energy: -23.057 tors. eta vs tors. theta energy: -47.582 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -528.031717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.031717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.546451 (E_RNA) where: Base-Base interactions energy: -399.665 where: short stacking energy: -147.903 Base-Backbone interact. energy: -0.219 local terms energy: -128.662714 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -25.896 flat angles C4'-P-C4' energy: -26.631 flat angles P-C4'-P energy: -12.410 tors. eta vs tors. theta energy: -41.809 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -518.758678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.758678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.325502 (E_RNA) where: Base-Base interactions energy: -389.164 where: short stacking energy: -149.132 Base-Backbone interact. energy: 4.913 local terms energy: -137.074478 where: bonds (distance) C4'-P energy: -25.189 bonds (distance) P-C4' energy: -25.801 flat angles C4'-P-C4' energy: -28.366 flat angles P-C4'-P energy: -20.652 tors. eta vs tors. theta energy: -37.066 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: 8, replica: 1 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -507.968712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.968712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.548237 (E_RNA) where: Base-Base interactions energy: -375.945 where: short stacking energy: -135.765 Base-Backbone interact. energy: -0.104 local terms energy: -132.498668 where: bonds (distance) C4'-P energy: -16.324 bonds (distance) P-C4' energy: -28.693 flat angles C4'-P-C4' energy: -29.732 flat angles P-C4'-P energy: -21.116 tors. eta vs tors. theta energy: -36.635 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -511.276472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.276472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.291570 (E_RNA) where: Base-Base interactions energy: -375.037 where: short stacking energy: -131.684 Base-Backbone interact. energy: 1.529 local terms energy: -138.784038 where: bonds (distance) C4'-P energy: -19.820 bonds (distance) P-C4' energy: -27.631 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -38.163 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -485.420864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.420864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.737001 (E_RNA) where: Base-Base interactions energy: -349.768 where: short stacking energy: -134.458 Base-Backbone interact. energy: -0.325 local terms energy: -138.644038 where: bonds (distance) C4'-P energy: -22.952 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -27.392 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: -39.440 Dist. restrs. and SS energy: 3.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -600.117472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.117472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.259004 (E_RNA) where: Base-Base interactions energy: -435.730 where: short stacking energy: -166.981 Base-Backbone interact. energy: -0.150 local terms energy: -164.378552 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -31.725 flat angles C4'-P-C4' energy: -31.906 flat angles P-C4'-P energy: -25.186 tors. eta vs tors. theta energy: -50.014 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: 8 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -594.895352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.895352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.125613 (E_RNA) where: Base-Base interactions energy: -433.676 where: short stacking energy: -161.652 Base-Backbone interact. energy: -0.001 local terms energy: -161.449121 where: bonds (distance) C4'-P energy: -26.786 bonds (distance) P-C4' energy: -25.179 flat angles C4'-P-C4' energy: -32.440 flat angles P-C4'-P energy: -25.618 tors. eta vs tors. theta energy: -51.426 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: 5 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -576.863759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.863759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.067113 (E_RNA) where: Base-Base interactions energy: -420.020 where: short stacking energy: -159.640 Base-Backbone interact. energy: -0.040 local terms energy: -157.281841 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -25.394 flat angles C4'-P-C4' energy: -31.190 flat angles P-C4'-P energy: -24.178 tors. eta vs tors. theta energy: -49.486 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -593.540007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.540007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.740525 (E_RNA) where: Base-Base interactions energy: -431.307 where: short stacking energy: -164.362 Base-Backbone interact. energy: -0.000 local terms energy: -162.433394 where: bonds (distance) C4'-P energy: -25.109 bonds (distance) P-C4' energy: -29.529 flat angles C4'-P-C4' energy: -33.265 flat angles P-C4'-P energy: -24.886 tors. eta vs tors. theta energy: -49.645 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: 3 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -566.571302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.571302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.002852 (E_RNA) where: Base-Base interactions energy: -424.500 where: short stacking energy: -155.766 Base-Backbone interact. energy: -0.052 local terms energy: -142.488740 where: bonds (distance) C4'-P energy: -22.461 bonds (distance) P-C4' energy: -22.345 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -19.694 tors. eta vs tors. theta energy: -47.920 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -532.705248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.705248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.332636 (E_RNA) where: Base-Base interactions energy: -381.896 where: short stacking energy: -143.264 Base-Backbone interact. energy: -0.082 local terms energy: -151.354079 where: bonds (distance) C4'-P energy: -26.814 bonds (distance) P-C4' energy: -30.691 flat angles C4'-P-C4' energy: -28.024 flat angles P-C4'-P energy: -22.342 tors. eta vs tors. theta energy: -43.482 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -518.333724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.333724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.313350 (E_RNA) where: Base-Base interactions energy: -398.461 where: short stacking energy: -148.450 Base-Backbone interact. energy: 5.812 local terms energy: -126.664449 where: bonds (distance) C4'-P energy: -22.323 bonds (distance) P-C4' energy: -21.129 flat angles C4'-P-C4' energy: -22.109 flat angles P-C4'-P energy: -23.313 tors. eta vs tors. theta energy: -37.790 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: 8, replica: 6 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -512.815728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.815728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.811560 (E_RNA) where: Base-Base interactions energy: -380.591 where: short stacking energy: -137.867 Base-Backbone interact. energy: -0.201 local terms energy: -134.019794 where: bonds (distance) C4'-P energy: -20.205 bonds (distance) P-C4' energy: -26.289 flat angles C4'-P-C4' energy: -26.153 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -40.368 Dist. restrs. and SS energy: 1.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -490.453141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.453141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.210389 (E_RNA) where: Base-Base interactions energy: -371.058 where: short stacking energy: -139.972 Base-Backbone interact. energy: 1.443 local terms energy: -124.595903 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -21.864 flat angles C4'-P-C4' energy: -26.366 flat angles P-C4'-P energy: -16.129 tors. eta vs tors. theta energy: -36.878 Dist. restrs. and SS energy: 3.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -500.006233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.006233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.569639 (E_RNA) where: Base-Base interactions energy: -375.886 where: short stacking energy: -130.183 Base-Backbone interact. energy: 1.171 local terms energy: -125.855002 where: bonds (distance) C4'-P energy: -17.882 bonds (distance) P-C4' energy: -23.919 flat angles C4'-P-C4' energy: -30.273 flat angles P-C4'-P energy: -19.847 tors. eta vs tors. theta energy: -33.935 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: 1, replica: 2 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -599.649200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.649200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.956827 (E_RNA) where: Base-Base interactions energy: -437.350 where: short stacking energy: -167.557 Base-Backbone interact. energy: -0.002 local terms energy: -162.605617 where: bonds (distance) C4'-P energy: -28.002 bonds (distance) P-C4' energy: -25.532 flat angles C4'-P-C4' energy: -34.019 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -51.394 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: 8 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -594.349653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.349653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.675322 (E_RNA) where: Base-Base interactions energy: -429.975 where: short stacking energy: -162.018 Base-Backbone interact. energy: -0.122 local terms energy: -166.271794 where: bonds (distance) C4'-P energy: -28.273 bonds (distance) P-C4' energy: -32.390 flat angles C4'-P-C4' energy: -32.506 flat angles P-C4'-P energy: -22.522 tors. eta vs tors. theta energy: -50.582 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.693 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -586.686558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.686558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.923818 (E_RNA) where: Base-Base interactions energy: -431.604 where: short stacking energy: -167.551 Base-Backbone interact. energy: -0.001 local terms energy: -155.688125 where: bonds (distance) C4'-P energy: -23.195 bonds (distance) P-C4' energy: -30.860 flat angles C4'-P-C4' energy: -31.457 flat angles P-C4'-P energy: -20.248 tors. eta vs tors. theta energy: -49.928 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -574.689146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.689146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.962362 (E_RNA) where: Base-Base interactions energy: -423.322 where: short stacking energy: -154.948 Base-Backbone interact. energy: -0.003 local terms energy: -151.636594 where: bonds (distance) C4'-P energy: -25.594 bonds (distance) P-C4' energy: -26.746 flat angles C4'-P-C4' energy: -31.722 flat angles P-C4'-P energy: -22.053 tors. eta vs tors. theta energy: -45.522 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -581.049137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.049137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.334495 (E_RNA) where: Base-Base interactions energy: -421.467 where: short stacking energy: -157.289 Base-Backbone interact. energy: -0.002 local terms energy: -159.865444 where: bonds (distance) C4'-P energy: -29.524 bonds (distance) P-C4' energy: -24.636 flat angles C4'-P-C4' energy: -32.525 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -50.143 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: 252 Temperature: 1.150000 Total energy: -535.887873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.887873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.212368 (E_RNA) where: Base-Base interactions energy: -395.541 where: short stacking energy: -142.142 Base-Backbone interact. energy: -0.207 local terms energy: -140.465310 where: bonds (distance) C4'-P energy: -18.803 bonds (distance) P-C4' energy: -30.686 flat angles C4'-P-C4' energy: -31.637 flat angles P-C4'-P energy: -15.280 tors. eta vs tors. theta energy: -44.059 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: 7, replica: 7 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -537.935291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.935291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.063569 (E_RNA) where: Base-Base interactions energy: -397.518 where: short stacking energy: -146.147 Base-Backbone interact. energy: 3.241 local terms energy: -145.933540 where: bonds (distance) C4'-P energy: -23.309 bonds (distance) P-C4' energy: -26.999 flat angles C4'-P-C4' energy: -34.810 flat angles P-C4'-P energy: -19.176 tors. eta vs tors. theta energy: -41.640 Dist. restrs. and SS energy: 2.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -511.788890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.788890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.725733 (E_RNA) where: Base-Base interactions energy: -384.548 where: short stacking energy: -133.326 Base-Backbone interact. energy: 2.262 local terms energy: -132.439643 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -25.261 flat angles C4'-P-C4' energy: -19.771 flat angles P-C4'-P energy: -21.413 tors. eta vs tors. theta energy: -38.861 Dist. restrs. and SS energy: 2.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -483.894132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.894132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.979505 (E_RNA) where: Base-Base interactions energy: -366.885 where: short stacking energy: -127.627 Base-Backbone interact. energy: 0.867 local terms energy: -118.960656 where: bonds (distance) C4'-P energy: -14.229 bonds (distance) P-C4' energy: -24.849 flat angles C4'-P-C4' energy: -25.124 flat angles P-C4'-P energy: -19.512 tors. eta vs tors. theta energy: -35.246 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -467.050912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.050912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.578986 (E_RNA) where: Base-Base interactions energy: -347.162 where: short stacking energy: -122.317 Base-Backbone interact. energy: -1.188 local terms energy: -127.229113 where: bonds (distance) C4'-P energy: -19.872 bonds (distance) P-C4' energy: -25.881 flat angles C4'-P-C4' energy: -23.460 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -34.858 Dist. restrs. and SS energy: 8.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -606.122242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.122242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.206247 (E_RNA) where: Base-Base interactions energy: -444.068 where: short stacking energy: -171.044 Base-Backbone interact. energy: -0.001 local terms energy: -162.137282 where: bonds (distance) C4'-P energy: -30.980 bonds (distance) P-C4' energy: -26.914 flat angles C4'-P-C4' energy: -32.522 flat angles P-C4'-P energy: -22.757 tors. eta vs tors. theta energy: -48.965 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: 4 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -590.812525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.812525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.263020 (E_RNA) where: Base-Base interactions energy: -435.081 where: short stacking energy: -164.650 Base-Backbone interact. energy: -0.205 local terms energy: -157.045477 where: bonds (distance) C4'-P energy: -31.513 bonds (distance) P-C4' energy: -25.414 flat angles C4'-P-C4' energy: -32.453 flat angles P-C4'-P energy: -18.901 tors. eta vs tors. theta energy: -48.765 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.068 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -587.667986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.667986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.853370 (E_RNA) where: Base-Base interactions energy: -424.632 where: short stacking energy: -162.116 Base-Backbone interact. energy: -0.001 local terms energy: -163.220352 where: bonds (distance) C4'-P energy: -27.708 bonds (distance) P-C4' energy: -30.559 flat angles C4'-P-C4' energy: -32.109 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: -49.616 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: 5 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -569.904136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.904136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.519948 (E_RNA) where: Base-Base interactions energy: -426.435 where: short stacking energy: -159.447 Base-Backbone interact. energy: 0.443 local terms energy: -144.528149 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -26.856 flat angles P-C4'-P energy: -21.802 tors. eta vs tors. theta energy: -48.989 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: 5, replica: 3 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -575.479074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.479074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.612732 (E_RNA) where: Base-Base interactions energy: -421.797 where: short stacking energy: -156.339 Base-Backbone interact. energy: -0.001 local terms energy: -153.814806 where: bonds (distance) C4'-P energy: -29.086 bonds (distance) P-C4' energy: -22.859 flat angles C4'-P-C4' energy: -31.552 flat angles P-C4'-P energy: -21.603 tors. eta vs tors. theta energy: -48.715 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -526.630135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.630135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.166362 (E_RNA) where: Base-Base interactions energy: -386.559 where: short stacking energy: -149.734 Base-Backbone interact. energy: -0.021 local terms energy: -141.666081 where: bonds (distance) C4'-P energy: -27.327 bonds (distance) P-C4' energy: -23.634 flat angles C4'-P-C4' energy: -30.827 flat angles P-C4'-P energy: -18.791 tors. eta vs tors. theta energy: -41.086 Dist. restrs. and SS energy: 1.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -536.678676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.678676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.143795 (E_RNA) where: Base-Base interactions energy: -392.847 where: short stacking energy: -148.631 Base-Backbone interact. energy: -0.665 local terms energy: -143.631536 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -31.740 flat angles C4'-P-C4' energy: -26.995 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: -40.014 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -502.378926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.378926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.391764 (E_RNA) where: Base-Base interactions energy: -386.776 where: short stacking energy: -139.735 Base-Backbone interact. energy: -0.213 local terms energy: -117.402812 where: bonds (distance) C4'-P energy: -14.863 bonds (distance) P-C4' energy: -17.027 flat angles C4'-P-C4' energy: -27.921 flat angles P-C4'-P energy: -19.627 tors. eta vs tors. theta energy: -37.965 Dist. restrs. and SS energy: 2.013 (S_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: 253 Temperature: 1.300000 Total energy: -485.346730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.346730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.128143 (E_RNA) where: Base-Base interactions energy: -362.370 where: short stacking energy: -131.210 Base-Backbone interact. energy: 1.512 local terms energy: -127.270742 where: bonds (distance) C4'-P energy: -20.687 bonds (distance) P-C4' energy: -21.712 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -17.919 tors. eta vs tors. theta energy: -37.068 Dist. restrs. and SS energy: 2.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -487.121298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.121298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.708922 (E_RNA) where: Base-Base interactions energy: -372.285 where: short stacking energy: -135.759 Base-Backbone interact. energy: -0.166 local terms energy: -116.257461 where: bonds (distance) C4'-P energy: -18.751 bonds (distance) P-C4' energy: -16.510 flat angles C4'-P-C4' energy: -26.699 flat angles P-C4'-P energy: -18.750 tors. eta vs tors. theta energy: -35.547 Dist. restrs. and SS energy: 1.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -603.869645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.869645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.078075 (E_RNA) where: Base-Base interactions energy: -435.117 where: short stacking energy: -164.109 Base-Backbone interact. energy: -0.000 local terms energy: -168.960984 where: bonds (distance) C4'-P energy: -29.049 bonds (distance) P-C4' energy: -30.554 flat angles C4'-P-C4' energy: -29.510 flat angles P-C4'-P energy: -28.238 tors. eta vs tors. theta energy: -51.610 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -596.515663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.515663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.864031 (E_RNA) where: Base-Base interactions energy: -426.043 where: short stacking energy: -160.659 Base-Backbone interact. energy: -0.575 local terms energy: -170.473870 where: bonds (distance) C4'-P energy: -31.796 bonds (distance) P-C4' energy: -31.615 flat angles C4'-P-C4' energy: -30.345 flat angles P-C4'-P energy: -26.435 tors. eta vs tors. theta energy: -50.282 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -570.862774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.862774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.167943 (E_RNA) where: Base-Base interactions energy: -415.760 where: short stacking energy: -156.194 Base-Backbone interact. energy: -0.004 local terms energy: -155.404223 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -30.789 flat angles C4'-P-C4' energy: -31.690 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -45.286 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: 8 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -580.219794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.219794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.351320 (E_RNA) where: Base-Base interactions energy: -434.527 where: short stacking energy: -161.354 Base-Backbone interact. energy: -0.001 local terms energy: -145.823479 where: bonds (distance) C4'-P energy: -27.305 bonds (distance) P-C4' energy: -14.756 flat angles C4'-P-C4' energy: -32.432 flat angles P-C4'-P energy: -23.591 tors. eta vs tors. theta energy: -47.739 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: 3 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -579.404552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.404552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.007538 (E_RNA) where: Base-Base interactions energy: -428.650 where: short stacking energy: -163.595 Base-Backbone interact. energy: -0.047 local terms energy: -151.311060 where: bonds (distance) C4'-P energy: -18.637 bonds (distance) P-C4' energy: -29.761 flat angles C4'-P-C4' energy: -26.943 flat angles P-C4'-P energy: -26.918 tors. eta vs tors. theta energy: -49.052 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: 6, replica: 7 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -531.004390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.004390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.068459 (E_RNA) where: Base-Base interactions energy: -396.465 where: short stacking energy: -151.246 Base-Backbone interact. energy: 0.936 local terms energy: -137.538764 where: bonds (distance) C4'-P energy: -24.633 bonds (distance) P-C4' energy: -20.515 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -20.843 tors. eta vs tors. theta energy: -40.762 Dist. restrs. and SS energy: 2.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -501.347216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.347216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.373869 (E_RNA) where: Base-Base interactions energy: -377.828 where: short stacking energy: -138.867 Base-Backbone interact. energy: -0.181 local terms energy: -125.364669 where: bonds (distance) C4'-P energy: -20.503 bonds (distance) P-C4' energy: -25.757 flat angles C4'-P-C4' energy: -22.690 flat angles P-C4'-P energy: -17.621 tors. eta vs tors. theta energy: -38.793 Dist. restrs. and SS energy: 2.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -520.344090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.344090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.857978 (E_RNA) where: Base-Base interactions energy: -384.700 where: short stacking energy: -138.241 Base-Backbone interact. energy: 0.269 local terms energy: -136.427146 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -27.533 flat angles C4'-P-C4' energy: -23.521 flat angles P-C4'-P energy: -19.209 tors. eta vs tors. theta energy: -40.760 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -511.128243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.128243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.532718 (E_RNA) where: Base-Base interactions energy: -381.053 where: short stacking energy: -137.383 Base-Backbone interact. energy: 0.689 local terms energy: -132.168651 where: bonds (distance) C4'-P energy: -19.231 bonds (distance) P-C4' energy: -27.330 flat angles C4'-P-C4' energy: -28.196 flat angles P-C4'-P energy: -17.536 tors. eta vs tors. theta energy: -39.875 Dist. restrs. and SS energy: 1.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -487.153607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.153607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.884124 (E_RNA) where: Base-Base interactions energy: -364.602 where: short stacking energy: -135.880 Base-Backbone interact. energy: 0.251 local terms energy: -126.533136 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -26.893 flat angles C4'-P-C4' energy: -24.417 flat angles P-C4'-P energy: -13.841 tors. eta vs tors. theta energy: -36.866 Dist. restrs. and SS energy: 3.731 (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: 2 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -600.704816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.704816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.359591 (E_RNA) where: Base-Base interactions energy: -435.299 where: short stacking energy: -166.579 Base-Backbone interact. energy: -0.211 local terms energy: -165.849933 where: bonds (distance) C4'-P energy: -27.698 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -34.030 flat angles P-C4'-P energy: -27.692 tors. eta vs tors. theta energy: -50.030 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: 2, replica: 4 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -590.411434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.411434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.638959 (E_RNA) where: Base-Base interactions energy: -426.393 where: short stacking energy: -161.943 Base-Backbone interact. energy: -0.001 local terms energy: -164.598851 where: bonds (distance) C4'-P energy: -25.326 bonds (distance) P-C4' energy: -32.698 flat angles C4'-P-C4' energy: -34.924 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -49.421 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -572.907155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.907155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.278789 (E_RNA) where: Base-Base interactions energy: -419.835 where: short stacking energy: -151.185 Base-Backbone interact. energy: -0.039 local terms energy: -153.404115 where: bonds (distance) C4'-P energy: -27.684 bonds (distance) P-C4' energy: -22.294 flat angles C4'-P-C4' energy: -35.139 flat angles P-C4'-P energy: -22.041 tors. eta vs tors. theta energy: -46.246 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -585.893798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.893798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.382973 (E_RNA) where: Base-Base interactions energy: -431.708 where: short stacking energy: -162.969 Base-Backbone interact. energy: -0.001 local terms energy: -154.674395 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -24.231 flat angles C4'-P-C4' energy: -32.931 flat angles P-C4'-P energy: -21.978 tors. eta vs tors. theta energy: -48.533 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: 5, replica: 3 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -570.053975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.053975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.453138 (E_RNA) where: Base-Base interactions energy: -421.412 where: short stacking energy: -157.392 Base-Backbone interact. energy: 0.098 local terms energy: -149.793354 where: bonds (distance) C4'-P energy: -20.110 bonds (distance) P-C4' energy: -26.534 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -20.509 tors. eta vs tors. theta energy: -50.759 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.654 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -523.625079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.625079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.082471 (E_RNA) where: Base-Base interactions energy: -390.987 where: short stacking energy: -145.011 Base-Backbone interact. energy: -0.096 local terms energy: -134.000139 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -29.630 flat angles C4'-P-C4' energy: -22.454 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -36.177 Dist. restrs. and SS energy: 1.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -522.095263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.095263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.141635 (E_RNA) where: Base-Base interactions energy: -391.792 where: short stacking energy: -143.389 Base-Backbone interact. energy: 0.347 local terms energy: -131.715623 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -17.676 flat angles C4'-P-C4' energy: -28.902 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -37.209 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -515.603654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.603654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.872041 (E_RNA) where: Base-Base interactions energy: -389.661 where: short stacking energy: -141.506 Base-Backbone interact. energy: 1.024 local terms energy: -128.235211 where: bonds (distance) C4'-P energy: -20.086 bonds (distance) P-C4' energy: -21.692 flat angles C4'-P-C4' energy: -31.189 flat angles P-C4'-P energy: -16.923 tors. eta vs tors. theta energy: -38.346 Dist. restrs. and SS energy: 1.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -510.392438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.392438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.096744 (E_RNA) where: Base-Base interactions energy: -387.518 where: short stacking energy: -147.576 Base-Backbone interact. energy: 0.543 local terms energy: -124.398868 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -16.100 flat angles C4'-P-C4' energy: -30.005 flat angles P-C4'-P energy: -16.107 tors. eta vs tors. theta energy: -41.258 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -481.764011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.764011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.714208 (E_RNA) where: Base-Base interactions energy: -379.431 where: short stacking energy: -134.692 Base-Backbone interact. energy: 2.701 local terms energy: -105.983610 where: bonds (distance) C4'-P energy: -10.923 bonds (distance) P-C4' energy: -17.900 flat angles C4'-P-C4' energy: -28.122 flat angles P-C4'-P energy: -14.365 tors. eta vs tors. theta energy: -34.673 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: 2 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -606.104615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.104615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.151987 (E_RNA) where: Base-Base interactions energy: -433.957 where: short stacking energy: -159.700 Base-Backbone interact. energy: -0.159 local terms energy: -172.036470 where: bonds (distance) C4'-P energy: -28.503 bonds (distance) P-C4' energy: -32.400 flat angles C4'-P-C4' energy: -33.964 flat angles P-C4'-P energy: -26.109 tors. eta vs tors. theta energy: -51.060 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: 256 Temperature: 0.950000 Total energy: -588.567144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.567144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.716885 (E_RNA) where: Base-Base interactions energy: -432.258 where: short stacking energy: -164.547 Base-Backbone interact. energy: -0.002 local terms energy: -156.596537 where: bonds (distance) C4'-P energy: -23.870 bonds (distance) P-C4' energy: -29.338 flat angles C4'-P-C4' energy: -32.958 flat angles P-C4'-P energy: -22.478 tors. eta vs tors. theta energy: -47.952 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -595.502241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.502241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.910566 (E_RNA) where: Base-Base interactions energy: -434.039 where: short stacking energy: -167.194 Base-Backbone interact. energy: -0.530 local terms energy: -162.671505 where: bonds (distance) C4'-P energy: -27.752 bonds (distance) P-C4' energy: -30.410 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -49.979 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.330 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -563.542580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.542580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.741234 (E_RNA) where: Base-Base interactions energy: -425.169 where: short stacking energy: -152.181 Base-Backbone interact. energy: -0.682 local terms energy: -137.890608 where: bonds (distance) C4'-P energy: -18.252 bonds (distance) P-C4' energy: -22.625 flat angles C4'-P-C4' energy: -26.446 flat angles P-C4'-P energy: -24.238 tors. eta vs tors. theta energy: -46.330 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -555.988277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.988277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.136153 (E_RNA) where: Base-Base interactions energy: -408.023 where: short stacking energy: -151.570 Base-Backbone interact. energy: -0.012 local terms energy: -148.100993 where: bonds (distance) C4'-P energy: -27.112 bonds (distance) P-C4' energy: -18.932 flat angles C4'-P-C4' energy: -28.870 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -49.989 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: 6 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -522.665238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.665238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.865185 (E_RNA) where: Base-Base interactions energy: -382.140 where: short stacking energy: -141.852 Base-Backbone interact. energy: -0.771 local terms energy: -140.954097 where: bonds (distance) C4'-P energy: -28.184 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -29.463 flat angles P-C4'-P energy: -16.753 tors. eta vs tors. theta energy: -39.839 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: 7, replica: 1 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -532.196903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.196903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.820549 (E_RNA) where: Base-Base interactions energy: -404.972 where: short stacking energy: -146.296 Base-Backbone interact. energy: 0.188 local terms energy: -128.036687 where: bonds (distance) C4'-P energy: -20.372 bonds (distance) P-C4' energy: -24.640 flat angles C4'-P-C4' energy: -26.466 flat angles P-C4'-P energy: -20.348 tors. eta vs tors. theta energy: -36.210 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: 7 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -509.898193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.898193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.286465 (E_RNA) where: Base-Base interactions energy: -376.410 where: short stacking energy: -137.665 Base-Backbone interact. energy: -0.034 local terms energy: -134.842871 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -27.503 flat angles C4'-P-C4' energy: -26.524 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -38.142 Dist. restrs. and SS energy: 1.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -514.886448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.886448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.610352 (E_RNA) where: Base-Base interactions energy: -390.131 where: short stacking energy: -141.019 Base-Backbone interact. energy: -0.042 local terms energy: -126.398226 where: bonds (distance) C4'-P energy: -20.044 bonds (distance) P-C4' energy: -24.031 flat angles C4'-P-C4' energy: -27.180 flat angles P-C4'-P energy: -14.478 tors. eta vs tors. theta energy: -40.664 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.960 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -481.187135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.187135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.269571 (E_RNA) where: Base-Base interactions energy: -356.178 where: short stacking energy: -135.395 Base-Backbone interact. energy: 1.571 local terms energy: -129.661887 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -23.177 flat angles C4'-P-C4' energy: -27.423 flat angles P-C4'-P energy: -15.917 tors. eta vs tors. theta energy: -38.948 Dist. restrs. and SS energy: 3.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -610.400250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.400250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.609088 (E_RNA) where: Base-Base interactions energy: -447.451 where: short stacking energy: -171.047 Base-Backbone interact. energy: -0.001 local terms energy: -163.157704 where: bonds (distance) C4'-P energy: -19.189 bonds (distance) P-C4' energy: -28.414 flat angles C4'-P-C4' energy: -35.720 flat angles P-C4'-P energy: -27.909 tors. eta vs tors. theta energy: -51.925 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: 257 Temperature: 0.950000 Total energy: -597.554548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.554548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.751967 (E_RNA) where: Base-Base interactions energy: -437.669 where: short stacking energy: -167.418 Base-Backbone interact. energy: -0.001 local terms energy: -160.082082 where: bonds (distance) C4'-P energy: -25.505 bonds (distance) P-C4' energy: -29.101 flat angles C4'-P-C4' energy: -31.211 flat angles P-C4'-P energy: -25.839 tors. eta vs tors. theta energy: -48.426 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: 8 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -599.150037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.150037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.254893 (E_RNA) where: Base-Base interactions energy: -431.936 where: short stacking energy: -166.073 Base-Backbone interact. energy: -0.001 local terms energy: -167.361636 where: bonds (distance) C4'-P energy: -25.256 bonds (distance) P-C4' energy: -33.397 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -26.870 tors. eta vs tors. theta energy: -50.039 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -570.962771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.962771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.420670 (E_RNA) where: Base-Base interactions energy: -412.768 where: short stacking energy: -160.633 Base-Backbone interact. energy: -0.819 local terms energy: -157.834400 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -33.266 flat angles P-C4'-P energy: -23.437 tors. eta vs tors. theta energy: -47.315 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -554.775992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.775992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.283196 (E_RNA) where: Base-Base interactions energy: -411.518 where: short stacking energy: -153.272 Base-Backbone interact. energy: -0.029 local terms energy: -143.736305 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -25.259 flat angles C4'-P-C4' energy: -28.536 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -44.746 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -531.549988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.549988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.324346 (E_RNA) where: Base-Base interactions energy: -387.691 where: short stacking energy: -145.143 Base-Backbone interact. energy: -0.607 local terms energy: -145.026309 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -26.272 flat angles C4'-P-C4' energy: -33.691 flat angles P-C4'-P energy: -22.587 tors. eta vs tors. theta energy: -38.829 Dist. restrs. and SS energy: 1.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -521.730380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.730380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.341265 (E_RNA) where: Base-Base interactions energy: -398.337 where: short stacking energy: -143.772 Base-Backbone interact. energy: -0.998 local terms energy: -123.006354 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -27.913 flat angles C4'-P-C4' energy: -22.330 flat angles P-C4'-P energy: -10.440 tors. eta vs tors. theta energy: -37.340 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: 8, replica: 10 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -530.709707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.709707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.028840 (E_RNA) where: Base-Base interactions energy: -398.948 where: short stacking energy: -147.208 Base-Backbone interact. energy: 0.474 local terms energy: -132.698331 where: bonds (distance) C4'-P energy: -26.977 bonds (distance) P-C4' energy: -18.938 flat angles C4'-P-C4' energy: -27.546 flat angles P-C4'-P energy: -18.876 tors. eta vs tors. theta energy: -40.360 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -485.578331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.578331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.815287 (E_RNA) where: Base-Base interactions energy: -365.877 where: short stacking energy: -130.720 Base-Backbone interact. energy: 0.478 local terms energy: -122.416438 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -26.691 flat angles C4'-P-C4' energy: -22.010 flat angles P-C4'-P energy: -14.992 tors. eta vs tors. theta energy: -37.283 Dist. restrs. and SS energy: 2.237 (S_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: 257 Temperature: 1.350000 Total energy: -473.082497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.082497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.454740 (E_RNA) where: Base-Base interactions energy: -360.132 where: short stacking energy: -130.583 Base-Backbone interact. energy: 1.571 local terms energy: -116.893960 where: bonds (distance) C4'-P energy: -22.341 bonds (distance) P-C4' energy: -19.347 flat angles C4'-P-C4' energy: -25.375 flat angles P-C4'-P energy: -12.591 tors. eta vs tors. theta energy: -37.239 Dist. restrs. and SS energy: 2.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -605.475136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.475136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.696322 (E_RNA) where: Base-Base interactions energy: -436.572 where: short stacking energy: -169.611 Base-Backbone interact. energy: -0.004 local terms energy: -169.121021 where: bonds (distance) C4'-P energy: -26.681 bonds (distance) P-C4' energy: -34.056 flat angles C4'-P-C4' energy: -33.465 flat angles P-C4'-P energy: -24.122 tors. eta vs tors. theta energy: -50.797 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -606.144386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.144386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.306962 (E_RNA) where: Base-Base interactions energy: -446.089 where: short stacking energy: -172.891 Base-Backbone interact. energy: -0.003 local terms energy: -160.358510 where: bonds (distance) C4'-P energy: -28.312 bonds (distance) P-C4' energy: -29.702 flat angles C4'-P-C4' energy: -28.634 flat angles P-C4'-P energy: -25.475 tors. eta vs tors. theta energy: -48.235 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -593.467152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.467152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.541788 (E_RNA) where: Base-Base interactions energy: -431.938 where: short stacking energy: -166.368 Base-Backbone interact. energy: -0.042 local terms energy: -161.561417 where: bonds (distance) C4'-P energy: -28.073 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -31.053 flat angles P-C4'-P energy: -28.538 tors. eta vs tors. theta energy: -49.747 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -577.698568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.698568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.002569 (E_RNA) where: Base-Base interactions energy: -420.327 where: short stacking energy: -158.281 Base-Backbone interact. energy: -0.291 local terms energy: -157.384695 where: bonds (distance) C4'-P energy: -26.657 bonds (distance) P-C4' energy: -23.882 flat angles C4'-P-C4' energy: -32.334 flat angles P-C4'-P energy: -24.588 tors. eta vs tors. theta energy: -49.923 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: 6 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -539.015007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.015007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.502875 (E_RNA) where: Base-Base interactions energy: -391.464 where: short stacking energy: -147.110 Base-Backbone interact. energy: 0.289 local terms energy: -148.327809 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -29.884 flat angles C4'-P-C4' energy: -30.587 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: -41.989 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -551.057608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.057608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.908149 (E_RNA) where: Base-Base interactions energy: -407.382 where: short stacking energy: -154.921 Base-Backbone interact. energy: -0.045 local terms energy: -144.481432 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -21.313 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -16.401 tors. eta vs tors. theta energy: -48.564 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: 7, replica: 10 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -535.562173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.562173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.224631 (E_RNA) where: Base-Base interactions energy: -407.841 where: short stacking energy: -152.135 Base-Backbone interact. energy: 2.068 local terms energy: -130.450895 where: bonds (distance) C4'-P energy: -16.436 bonds (distance) P-C4' energy: -25.264 flat angles C4'-P-C4' energy: -27.828 flat angles P-C4'-P energy: -17.391 tors. eta vs tors. theta energy: -43.532 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -536.045736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.045736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.559365 (E_RNA) where: Base-Base interactions energy: -401.949 where: short stacking energy: -140.513 Base-Backbone interact. energy: -0.484 local terms energy: -134.127331 where: bonds (distance) C4'-P energy: -27.371 bonds (distance) P-C4' energy: -21.505 flat angles C4'-P-C4' energy: -26.393 flat angles P-C4'-P energy: -21.246 tors. eta vs tors. theta energy: -37.612 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -479.442104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.442104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.509058 (E_RNA) where: Base-Base interactions energy: -361.474 where: short stacking energy: -122.081 Base-Backbone interact. energy: 0.355 local terms energy: -119.389847 where: bonds (distance) C4'-P energy: -23.483 bonds (distance) P-C4' energy: -20.087 flat angles C4'-P-C4' energy: -25.330 flat angles P-C4'-P energy: -17.560 tors. eta vs tors. theta energy: -32.930 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -488.437999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.437999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.981292 (E_RNA) where: Base-Base interactions energy: -365.616 where: short stacking energy: -134.233 Base-Backbone interact. energy: 4.316 local terms energy: -129.826442 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -21.371 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -19.154 tors. eta vs tors. theta energy: -36.479 Dist. restrs. and SS energy: 2.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -604.206571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.206571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.466196 (E_RNA) where: Base-Base interactions energy: -443.568 where: short stacking energy: -170.925 Base-Backbone interact. energy: -0.001 local terms energy: -160.897151 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -29.535 flat angles C4'-P-C4' energy: -34.115 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -50.957 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: 8 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -597.328134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.328134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.486462 (E_RNA) where: Base-Base interactions energy: -442.704 where: short stacking energy: -167.282 Base-Backbone interact. energy: -0.041 local terms energy: -154.741314 where: bonds (distance) C4'-P energy: -25.733 bonds (distance) P-C4' energy: -23.289 flat angles C4'-P-C4' energy: -31.902 flat angles P-C4'-P energy: -23.192 tors. eta vs tors. theta energy: -50.624 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -586.757199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.757199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.017150 (E_RNA) where: Base-Base interactions energy: -426.548 where: short stacking energy: -161.517 Base-Backbone interact. energy: -0.123 local terms energy: -160.896579 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -29.480 flat angles C4'-P-C4' energy: -31.017 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -50.130 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.551 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -565.043634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.043634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.363612 (E_RNA) where: Base-Base interactions energy: -413.378 where: short stacking energy: -156.034 Base-Backbone interact. energy: -0.014 local terms energy: -152.971625 where: bonds (distance) C4'-P energy: -27.516 bonds (distance) P-C4' energy: -27.581 flat angles C4'-P-C4' energy: -28.560 flat angles P-C4'-P energy: -18.629 tors. eta vs tors. theta energy: -50.685 Dist. restrs. and SS energy: 1.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -529.488013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.488013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.880061 (E_RNA) where: Base-Base interactions energy: -399.983 where: short stacking energy: -152.894 Base-Backbone interact. energy: -0.109 local terms energy: -132.787687 where: bonds (distance) C4'-P energy: -29.387 bonds (distance) P-C4' energy: -21.478 flat angles C4'-P-C4' energy: -27.772 flat angles P-C4'-P energy: -15.656 tors. eta vs tors. theta energy: -38.495 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: 6, replica: 5 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -562.983882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.983882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.248315 (E_RNA) where: Base-Base interactions energy: -419.802 where: short stacking energy: -153.887 Base-Backbone interact. energy: -0.015 local terms energy: -143.431736 where: bonds (distance) C4'-P energy: -18.494 bonds (distance) P-C4' energy: -23.471 flat angles C4'-P-C4' energy: -28.318 flat angles P-C4'-P energy: -25.916 tors. eta vs tors. theta energy: -47.233 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -534.448805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.448805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.209028 (E_RNA) where: Base-Base interactions energy: -413.042 where: short stacking energy: -148.321 Base-Backbone interact. energy: -0.051 local terms energy: -122.115920 where: bonds (distance) C4'-P energy: -14.131 bonds (distance) P-C4' energy: -22.280 flat angles C4'-P-C4' energy: -25.922 flat angles P-C4'-P energy: -17.421 tors. eta vs tors. theta energy: -42.362 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -515.654752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.654752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.745415 (E_RNA) where: Base-Base interactions energy: -395.111 where: short stacking energy: -150.416 Base-Backbone interact. energy: -1.191 local terms energy: -121.443173 where: bonds (distance) C4'-P energy: -14.753 bonds (distance) P-C4' energy: -17.403 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -19.164 tors. eta vs tors. theta energy: -39.469 Dist. restrs. and SS energy: 2.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -490.838305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.838305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.830465 (E_RNA) where: Base-Base interactions energy: -373.912 where: short stacking energy: -138.547 Base-Backbone interact. energy: -0.155 local terms energy: -122.763683 where: bonds (distance) C4'-P energy: -22.056 bonds (distance) P-C4' energy: -21.425 flat angles C4'-P-C4' energy: -30.068 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -31.889 Dist. restrs. and SS energy: 5.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -492.117994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.117994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.916653 (E_RNA) where: Base-Base interactions energy: -361.779 where: short stacking energy: -138.745 Base-Backbone interact. energy: 0.430 local terms energy: -132.567118 where: bonds (distance) C4'-P energy: -27.027 bonds (distance) P-C4' energy: -21.694 flat angles C4'-P-C4' energy: -27.130 flat angles P-C4'-P energy: -19.295 tors. eta vs tors. theta energy: -37.421 Dist. restrs. and SS energy: 1.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -599.961938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.961938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.194795 (E_RNA) where: Base-Base interactions energy: -443.196 where: short stacking energy: -173.213 Base-Backbone interact. energy: -0.003 local terms energy: -156.995631 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -23.117 flat angles C4'-P-C4' energy: -36.327 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -51.325 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -603.238487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.238487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.796165 (E_RNA) where: Base-Base interactions energy: -444.735 where: short stacking energy: -169.848 Base-Backbone interact. energy: -0.000 local terms energy: -159.060285 where: bonds (distance) C4'-P energy: -20.464 bonds (distance) P-C4' energy: -34.007 flat angles C4'-P-C4' energy: -32.016 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -51.938 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: 3, replica: 3 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -579.741105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.741105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.170459 (E_RNA) where: Base-Base interactions energy: -424.804 where: short stacking energy: -158.090 Base-Backbone interact. energy: -0.013 local terms energy: -155.353604 where: bonds (distance) C4'-P energy: -27.904 bonds (distance) P-C4' energy: -26.161 flat angles C4'-P-C4' energy: -29.136 flat angles P-C4'-P energy: -22.914 tors. eta vs tors. theta energy: -49.238 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: 4 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -571.909797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.909797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.019444 (E_RNA) where: Base-Base interactions energy: -422.113 where: short stacking energy: -158.209 Base-Backbone interact. energy: -0.001 local terms energy: -149.906058 where: bonds (distance) C4'-P energy: -27.049 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -29.640 flat angles P-C4'-P energy: -17.341 tors. eta vs tors. theta energy: -48.605 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: 260 Temperature: 1.100000 Total energy: -568.508260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.508260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.652584 (E_RNA) where: Base-Base interactions energy: -426.682 where: short stacking energy: -162.624 Base-Backbone interact. energy: -0.309 local terms energy: -141.661586 where: bonds (distance) C4'-P energy: -20.807 bonds (distance) P-C4' energy: -27.109 flat angles C4'-P-C4' energy: -29.671 flat angles P-C4'-P energy: -14.824 tors. eta vs tors. theta energy: -49.250 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -522.531671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.531671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.519655 (E_RNA) where: Base-Base interactions energy: -386.258 where: short stacking energy: -145.617 Base-Backbone interact. energy: 1.468 local terms energy: -138.728935 where: bonds (distance) C4'-P energy: -16.095 bonds (distance) P-C4' energy: -32.581 flat angles C4'-P-C4' energy: -30.320 flat angles P-C4'-P energy: -22.023 tors. eta vs tors. theta energy: -37.710 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: 7, replica: 10 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -520.574236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.574236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.652695 (E_RNA) where: Base-Base interactions energy: -389.481 where: short stacking energy: -141.750 Base-Backbone interact. energy: 0.987 local terms energy: -132.158681 where: bonds (distance) C4'-P energy: -19.370 bonds (distance) P-C4' energy: -23.010 flat angles C4'-P-C4' energy: -30.859 flat angles P-C4'-P energy: -17.177 tors. eta vs tors. theta energy: -41.743 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -530.003239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.003239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.451593 (E_RNA) where: Base-Base interactions energy: -388.658 where: short stacking energy: -139.348 Base-Backbone interact. energy: -1.112 local terms energy: -140.681873 where: bonds (distance) C4'-P energy: -30.263 bonds (distance) P-C4' energy: -24.344 flat angles C4'-P-C4' energy: -28.338 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -36.292 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -495.392583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.392583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.802492 (E_RNA) where: Base-Base interactions energy: -373.438 where: short stacking energy: -142.943 Base-Backbone interact. energy: -0.154 local terms energy: -126.756466 where: bonds (distance) C4'-P energy: -19.661 bonds (distance) P-C4' energy: -25.980 flat angles C4'-P-C4' energy: -23.743 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -36.338 Dist. restrs. and SS energy: 3.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.546 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -479.594309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.594309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.109894 (E_RNA) where: Base-Base interactions energy: -360.418 where: short stacking energy: -128.700 Base-Backbone interact. energy: -1.127 local terms energy: -119.564478 where: bonds (distance) C4'-P energy: -16.709 bonds (distance) P-C4' energy: -27.597 flat angles C4'-P-C4' energy: -22.327 flat angles P-C4'-P energy: -17.037 tors. eta vs tors. theta energy: -35.895 Dist. restrs. and SS energy: 1.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -604.746954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.746954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.947151 (E_RNA) where: Base-Base interactions energy: -441.849 where: short stacking energy: -169.181 Base-Backbone interact. energy: -0.001 local terms energy: -164.769332 where: bonds (distance) C4'-P energy: -27.344 bonds (distance) P-C4' energy: -29.120 flat angles C4'-P-C4' energy: -30.853 flat angles P-C4'-P energy: -26.646 tors. eta vs tors. theta energy: -50.806 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.672 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -596.191386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.191386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.756892 (E_RNA) where: Base-Base interactions energy: -437.553 where: short stacking energy: -171.554 Base-Backbone interact. energy: -0.005 local terms energy: -159.198417 where: bonds (distance) C4'-P energy: -32.071 bonds (distance) P-C4' energy: -26.611 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -20.545 tors. eta vs tors. theta energy: -50.182 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: 3, replica: 3 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -591.700374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.700374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.953434 (E_RNA) where: Base-Base interactions energy: -429.296 where: short stacking energy: -164.451 Base-Backbone interact. energy: -0.000 local terms energy: -162.656703 where: bonds (distance) C4'-P energy: -31.102 bonds (distance) P-C4' energy: -24.209 flat angles C4'-P-C4' energy: -32.946 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -50.198 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: 261 Temperature: 1.050000 Total energy: -576.888866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.888866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.083596 (E_RNA) where: Base-Base interactions energy: -429.411 where: short stacking energy: -166.262 Base-Backbone interact. energy: -0.002 local terms energy: -147.670444 where: bonds (distance) C4'-P energy: -30.550 bonds (distance) P-C4' energy: -23.649 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -15.906 tors. eta vs tors. theta energy: -47.773 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -562.511043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.511043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.864484 (E_RNA) where: Base-Base interactions energy: -417.979 where: short stacking energy: -158.780 Base-Backbone interact. energy: -0.101 local terms energy: -144.785001 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -25.377 flat angles C4'-P-C4' energy: -25.458 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -47.691 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -538.648263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.648263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.760751 (E_RNA) where: Base-Base interactions energy: -398.994 where: short stacking energy: -144.407 Base-Backbone interact. energy: 0.317 local terms energy: -141.083441 where: bonds (distance) C4'-P energy: -24.685 bonds (distance) P-C4' energy: -28.165 flat angles C4'-P-C4' energy: -30.281 flat angles P-C4'-P energy: -19.321 tors. eta vs tors. theta energy: -38.633 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -515.364954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.364954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.627445 (E_RNA) where: Base-Base interactions energy: -378.709 where: short stacking energy: -133.234 Base-Backbone interact. energy: -0.084 local terms energy: -138.834206 where: bonds (distance) C4'-P energy: -19.925 bonds (distance) P-C4' energy: -26.077 flat angles C4'-P-C4' energy: -31.729 flat angles P-C4'-P energy: -24.477 tors. eta vs tors. theta energy: -36.626 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: 7 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -492.826352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.826352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.782105 (E_RNA) where: Base-Base interactions energy: -383.736 where: short stacking energy: -142.205 Base-Backbone interact. energy: 6.200 local terms energy: -117.043842 where: bonds (distance) C4'-P energy: -11.381 bonds (distance) P-C4' energy: -23.771 flat angles C4'-P-C4' energy: -25.230 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -36.781 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.798 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -491.568077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.568077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.550038 (E_RNA) where: Base-Base interactions energy: -378.268 where: short stacking energy: -135.655 Base-Backbone interact. energy: 1.438 local terms energy: -116.720423 where: bonds (distance) C4'-P energy: -13.565 bonds (distance) P-C4' energy: -23.936 flat angles C4'-P-C4' energy: -23.497 flat angles P-C4'-P energy: -15.602 tors. eta vs tors. theta energy: -40.121 Dist. restrs. and SS energy: 1.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -467.594105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.594105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.485493 (E_RNA) where: Base-Base interactions energy: -350.129 where: short stacking energy: -124.872 Base-Backbone interact. energy: 0.567 local terms energy: -121.923105 where: bonds (distance) C4'-P energy: -15.115 bonds (distance) P-C4' energy: -27.640 flat angles C4'-P-C4' energy: -28.294 flat angles P-C4'-P energy: -16.589 tors. eta vs tors. theta energy: -34.286 Dist. restrs. and SS energy: 3.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -607.250602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.250602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.444891 (E_RNA) where: Base-Base interactions energy: -440.959 where: short stacking energy: -167.588 Base-Backbone interact. energy: 0.215 local terms energy: -167.811498 where: bonds (distance) C4'-P energy: -29.626 bonds (distance) P-C4' energy: -29.210 flat angles C4'-P-C4' energy: -30.378 flat angles P-C4'-P energy: -26.256 tors. eta vs tors. theta energy: -52.342 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.110 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -602.769831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.769831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.826961 (E_RNA) where: Base-Base interactions energy: -439.434 where: short stacking energy: -165.997 Base-Backbone interact. energy: -0.000 local terms energy: -163.392389 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -27.369 flat angles C4'-P-C4' energy: -33.318 flat angles P-C4'-P energy: -27.904 tors. eta vs tors. theta energy: -49.909 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -590.238970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.238970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.446135 (E_RNA) where: Base-Base interactions energy: -434.731 where: short stacking energy: -164.895 Base-Backbone interact. energy: -0.212 local terms energy: -155.502956 where: bonds (distance) C4'-P energy: -29.568 bonds (distance) P-C4' energy: -25.444 flat angles C4'-P-C4' energy: -32.290 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -47.491 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: 262 Temperature: 1.050000 Total energy: -581.859707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.859707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.151024 (E_RNA) where: Base-Base interactions energy: -425.560 where: short stacking energy: -155.059 Base-Backbone interact. energy: -0.003 local terms energy: -156.588728 where: bonds (distance) C4'-P energy: -29.259 bonds (distance) P-C4' energy: -28.592 flat angles C4'-P-C4' energy: -29.114 flat angles P-C4'-P energy: -22.116 tors. eta vs tors. theta energy: -47.507 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: 5 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -583.844045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.844045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.987264 (E_RNA) where: Base-Base interactions energy: -427.724 where: short stacking energy: -157.161 Base-Backbone interact. energy: -0.002 local terms energy: -156.842085 where: bonds (distance) C4'-P energy: -20.747 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -33.209 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -51.301 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.581 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -548.992115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.992115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.098214 (E_RNA) where: Base-Base interactions energy: -409.632 where: short stacking energy: -146.973 Base-Backbone interact. energy: 1.535 local terms energy: -141.001034 where: bonds (distance) C4'-P energy: -23.930 bonds (distance) P-C4' energy: -25.580 flat angles C4'-P-C4' energy: -26.322 flat angles P-C4'-P energy: -25.597 tors. eta vs tors. theta energy: -39.572 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -515.148025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.148025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.253200 (E_RNA) where: Base-Base interactions energy: -389.936 where: short stacking energy: -142.104 Base-Backbone interact. energy: 0.785 local terms energy: -128.102373 where: bonds (distance) C4'-P energy: -23.729 bonds (distance) P-C4' energy: -18.392 flat angles C4'-P-C4' energy: -24.457 flat angles P-C4'-P energy: -23.293 tors. eta vs tors. theta energy: -38.232 Dist. restrs. and SS energy: 2.105 (S_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: -506.576706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.576706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.101656 (E_RNA) where: Base-Base interactions energy: -384.957 where: short stacking energy: -141.562 Base-Backbone interact. energy: 2.397 local terms energy: -124.541544 where: bonds (distance) C4'-P energy: -22.946 bonds (distance) P-C4' energy: -22.781 flat angles C4'-P-C4' energy: -25.735 flat angles P-C4'-P energy: -16.786 tors. eta vs tors. theta energy: -36.293 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: 9, replica: 1 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -492.808285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.808285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.431367 (E_RNA) where: Base-Base interactions energy: -362.938 where: short stacking energy: -130.960 Base-Backbone interact. energy: 3.752 local terms energy: -135.245649 where: bonds (distance) C4'-P energy: -24.287 bonds (distance) P-C4' energy: -29.766 flat angles C4'-P-C4' energy: -26.025 flat angles P-C4'-P energy: -20.093 tors. eta vs tors. theta energy: -35.075 Dist. restrs. and SS energy: 1.623 (S_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: 262 Temperature: 1.350000 Total energy: -477.340841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.340841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.334225 (E_RNA) where: Base-Base interactions energy: -350.974 where: short stacking energy: -124.373 Base-Backbone interact. energy: -1.384 local terms energy: -125.975520 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -24.548 flat angles C4'-P-C4' energy: -20.415 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -35.554 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -605.259751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.259751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.353124 (E_RNA) where: Base-Base interactions energy: -446.816 where: short stacking energy: -171.905 Base-Backbone interact. energy: -0.000 local terms energy: -159.364598 where: bonds (distance) C4'-P energy: -28.943 bonds (distance) P-C4' energy: -26.606 flat angles C4'-P-C4' energy: -31.153 flat angles P-C4'-P energy: -23.807 tors. eta vs tors. theta energy: -48.856 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.827 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -588.334691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.334691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.463320 (E_RNA) where: Base-Base interactions energy: -428.932 where: short stacking energy: -164.624 Base-Backbone interact. energy: -0.019 local terms energy: -159.512281 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -27.906 flat angles C4'-P-C4' energy: -32.788 flat angles P-C4'-P energy: -22.814 tors. eta vs tors. theta energy: -50.710 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: 4 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -591.896149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.896149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.005282 (E_RNA) where: Base-Base interactions energy: -433.464 where: short stacking energy: -165.393 Base-Backbone interact. energy: -0.243 local terms energy: -158.298766 where: bonds (distance) C4'-P energy: -22.912 bonds (distance) P-C4' energy: -28.715 flat angles C4'-P-C4' energy: -34.485 flat angles P-C4'-P energy: -22.378 tors. eta vs tors. theta energy: -49.809 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: 5 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -579.340530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.340530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.384328 (E_RNA) where: Base-Base interactions energy: -429.215 where: short stacking energy: -161.381 Base-Backbone interact. energy: -0.004 local terms energy: -150.165280 where: bonds (distance) C4'-P energy: -24.991 bonds (distance) P-C4' energy: -19.917 flat angles C4'-P-C4' energy: -31.094 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -50.587 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: 5, replica: 3 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -577.413075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.413075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.740392 (E_RNA) where: Base-Base interactions energy: -422.484 where: short stacking energy: -158.862 Base-Backbone interact. energy: -0.045 local terms energy: -155.211402 where: bonds (distance) C4'-P energy: -27.327 bonds (distance) P-C4' energy: -28.815 flat angles C4'-P-C4' energy: -27.636 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: -49.599 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: 6 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -517.069200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.069200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.043882 (E_RNA) where: Base-Base interactions energy: -387.142 where: short stacking energy: -138.469 Base-Backbone interact. energy: 0.943 local terms energy: -132.845616 where: bonds (distance) C4'-P energy: -19.114 bonds (distance) P-C4' energy: -25.663 flat angles C4'-P-C4' energy: -27.249 flat angles P-C4'-P energy: -21.387 tors. eta vs tors. theta energy: -39.431 Dist. restrs. and SS energy: 1.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -538.432560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.432560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.193167 (E_RNA) where: Base-Base interactions energy: -406.670 where: short stacking energy: -149.972 Base-Backbone interact. energy: 4.778 local terms energy: -137.300875 where: bonds (distance) C4'-P energy: -23.437 bonds (distance) P-C4' energy: -23.873 flat angles C4'-P-C4' energy: -28.898 flat angles P-C4'-P energy: -19.825 tors. eta vs tors. theta energy: -41.268 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -505.790412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.790412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.435713 (E_RNA) where: Base-Base interactions energy: -371.331 where: short stacking energy: -132.424 Base-Backbone interact. energy: -1.669 local terms energy: -138.225556 where: bonds (distance) C4'-P energy: -23.559 bonds (distance) P-C4' energy: -25.788 flat angles C4'-P-C4' energy: -26.980 flat angles P-C4'-P energy: -23.192 tors. eta vs tors. theta energy: -38.706 Dist. restrs. and SS energy: 2.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.789 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -498.684007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.684007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.088596 (E_RNA) where: Base-Base interactions energy: -366.459 where: short stacking energy: -132.778 Base-Backbone interact. energy: -0.189 local terms energy: -136.440077 where: bonds (distance) C4'-P energy: -24.332 bonds (distance) P-C4' energy: -27.236 flat angles C4'-P-C4' energy: -29.290 flat angles P-C4'-P energy: -20.078 tors. eta vs tors. theta energy: -35.504 Dist. restrs. and SS energy: 4.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -471.717787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.717787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.520894 (E_RNA) where: Base-Base interactions energy: -359.550 where: short stacking energy: -122.830 Base-Backbone interact. energy: 2.760 local terms energy: -115.730996 where: bonds (distance) C4'-P energy: -18.575 bonds (distance) P-C4' energy: -20.776 flat angles C4'-P-C4' energy: -22.710 flat angles P-C4'-P energy: -18.923 tors. eta vs tors. theta energy: -34.748 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: 1, replica: 2 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -596.797827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.797827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.097586 (E_RNA) where: Base-Base interactions energy: -420.666 where: short stacking energy: -158.671 Base-Backbone interact. energy: -0.001 local terms energy: -176.430188 where: bonds (distance) C4'-P energy: -31.492 bonds (distance) P-C4' energy: -32.919 flat angles C4'-P-C4' energy: -36.527 flat angles P-C4'-P energy: -26.670 tors. eta vs tors. theta energy: -48.822 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: 264 Temperature: 0.950000 Total energy: -594.303367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.303367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.748391 (E_RNA) where: Base-Base interactions energy: -432.087 where: short stacking energy: -166.522 Base-Backbone interact. energy: -0.000 local terms energy: -162.660919 where: bonds (distance) C4'-P energy: -28.923 bonds (distance) P-C4' energy: -27.387 flat angles C4'-P-C4' energy: -32.447 flat angles P-C4'-P energy: -23.863 tors. eta vs tors. theta energy: -50.041 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: 4 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -589.647754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.647754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.757455 (E_RNA) where: Base-Base interactions energy: -431.829 where: short stacking energy: -165.068 Base-Backbone interact. energy: -0.003 local terms energy: -157.925714 where: bonds (distance) C4'-P energy: -23.169 bonds (distance) P-C4' energy: -28.200 flat angles C4'-P-C4' energy: -32.608 flat angles P-C4'-P energy: -23.445 tors. eta vs tors. theta energy: -50.504 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: 4, replica: 5 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -588.631872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.631872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.781579 (E_RNA) where: Base-Base interactions energy: -430.656 where: short stacking energy: -157.846 Base-Backbone interact. energy: -0.577 local terms energy: -157.552369 where: bonds (distance) C4'-P energy: -23.530 bonds (distance) P-C4' energy: -30.291 flat angles C4'-P-C4' energy: -29.413 flat angles P-C4'-P energy: -24.416 tors. eta vs tors. theta energy: -49.902 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -581.434639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.434639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.646552 (E_RNA) where: Base-Base interactions energy: -431.886 where: short stacking energy: -167.477 Base-Backbone interact. energy: -0.395 local terms energy: -149.365630 where: bonds (distance) C4'-P energy: -21.305 bonds (distance) P-C4' energy: -28.751 flat angles C4'-P-C4' energy: -26.615 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: -49.087 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -525.406003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.406003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.654297 (E_RNA) where: Base-Base interactions energy: -388.092 where: short stacking energy: -144.336 Base-Backbone interact. energy: -0.306 local terms energy: -138.256419 where: bonds (distance) C4'-P energy: -20.441 bonds (distance) P-C4' energy: -24.626 flat angles C4'-P-C4' energy: -30.732 flat angles P-C4'-P energy: -20.205 tors. eta vs tors. theta energy: -42.252 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: 7, replica: 10 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -556.031742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.031742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.871545 (E_RNA) where: Base-Base interactions energy: -400.067 where: short stacking energy: -143.710 Base-Backbone interact. energy: -0.017 local terms energy: -156.787696 where: bonds (distance) C4'-P energy: -26.833 bonds (distance) P-C4' energy: -29.855 flat angles C4'-P-C4' energy: -33.533 flat angles P-C4'-P energy: -23.541 tors. eta vs tors. theta energy: -43.026 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -505.323007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.323007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.000993 (E_RNA) where: Base-Base interactions energy: -380.612 where: short stacking energy: -140.973 Base-Backbone interact. energy: 1.413 local terms energy: -127.802229 where: bonds (distance) C4'-P energy: -16.141 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -27.574 flat angles P-C4'-P energy: -19.246 tors. eta vs tors. theta energy: -38.059 Dist. restrs. and SS energy: 1.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -461.223344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.223344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.742880 (E_RNA) where: Base-Base interactions energy: -357.109 where: short stacking energy: -122.163 Base-Backbone interact. energy: -0.253 local terms energy: -106.381607 where: bonds (distance) C4'-P energy: -18.956 bonds (distance) P-C4' energy: -11.479 flat angles C4'-P-C4' energy: -27.790 flat angles P-C4'-P energy: -17.410 tors. eta vs tors. theta energy: -30.747 Dist. restrs. and SS energy: 2.520 (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: 1 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -499.486258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.486258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.599449 (E_RNA) where: Base-Base interactions energy: -376.691 where: short stacking energy: -135.592 Base-Backbone interact. energy: -1.084 local terms energy: -122.824640 where: bonds (distance) C4'-P energy: -14.468 bonds (distance) P-C4' energy: -24.321 flat angles C4'-P-C4' energy: -29.425 flat angles P-C4'-P energy: -20.054 tors. eta vs tors. theta energy: -34.556 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -598.428195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.428195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.546234 (E_RNA) where: Base-Base interactions energy: -440.970 where: short stacking energy: -167.969 Base-Backbone interact. energy: -0.001 local terms energy: -157.575046 where: bonds (distance) C4'-P energy: -30.121 bonds (distance) P-C4' energy: -22.367 flat angles C4'-P-C4' energy: -31.517 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -50.173 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: 8 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -600.154920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.154920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.437336 (E_RNA) where: Base-Base interactions energy: -437.591 where: short stacking energy: -170.368 Base-Backbone interact. energy: -0.002 local terms energy: -162.844335 where: bonds (distance) C4'-P energy: -28.009 bonds (distance) P-C4' energy: -24.916 flat angles C4'-P-C4' energy: -32.331 flat angles P-C4'-P energy: -25.579 tors. eta vs tors. theta energy: -52.008 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -587.887419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.887419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.248214 (E_RNA) where: Base-Base interactions energy: -423.821 where: short stacking energy: -159.599 Base-Backbone interact. energy: -0.001 local terms energy: -164.426323 where: bonds (distance) C4'-P energy: -26.969 bonds (distance) P-C4' energy: -26.362 flat angles C4'-P-C4' energy: -31.999 flat angles P-C4'-P energy: -28.351 tors. eta vs tors. theta energy: -50.745 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: 5 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -583.159455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.159455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.283804 (E_RNA) where: Base-Base interactions energy: -436.143 where: short stacking energy: -167.263 Base-Backbone interact. energy: -0.002 local terms energy: -148.470838 where: bonds (distance) C4'-P energy: -22.628 bonds (distance) P-C4' energy: -22.773 flat angles C4'-P-C4' energy: -29.094 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -51.207 Dist. restrs. and SS energy: 0.124 (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: 3 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -572.786165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.786165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.406851 (E_RNA) where: Base-Base interactions energy: -411.771 where: short stacking energy: -158.254 Base-Backbone interact. energy: -0.002 local terms energy: -161.634061 where: bonds (distance) C4'-P energy: -29.249 bonds (distance) P-C4' energy: -27.675 flat angles C4'-P-C4' energy: -31.670 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -49.965 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -545.172704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.172704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.810891 (E_RNA) where: Base-Base interactions energy: -400.151 where: short stacking energy: -150.154 Base-Backbone interact. energy: -0.136 local terms energy: -145.524466 where: bonds (distance) C4'-P energy: -26.337 bonds (distance) P-C4' energy: -28.770 flat angles C4'-P-C4' energy: -29.685 flat angles P-C4'-P energy: -17.276 tors. eta vs tors. theta energy: -43.456 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: 6 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -502.472060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.472060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.996032 (E_RNA) where: Base-Base interactions energy: -375.968 where: short stacking energy: -129.857 Base-Backbone interact. energy: -0.040 local terms energy: -126.987969 where: bonds (distance) C4'-P energy: -22.654 bonds (distance) P-C4' energy: -27.458 flat angles C4'-P-C4' energy: -27.825 flat angles P-C4'-P energy: -15.748 tors. eta vs tors. theta energy: -33.303 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: 265 Temperature: 1.250000 Total energy: -508.081342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.081342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.549833 (E_RNA) where: Base-Base interactions energy: -364.615 where: short stacking energy: -137.941 Base-Backbone interact. energy: 2.311 local terms energy: -148.246138 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -29.816 flat angles C4'-P-C4' energy: -31.700 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -37.091 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: 265 Temperature: 1.300000 Total energy: -461.526099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.526099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.510942 (E_RNA) where: Base-Base interactions energy: -350.647 where: short stacking energy: -126.744 Base-Backbone interact. energy: 0.118 local terms energy: -115.262078 where: bonds (distance) C4'-P energy: -19.623 bonds (distance) P-C4' energy: -24.146 flat angles C4'-P-C4' energy: -24.965 flat angles P-C4'-P energy: -12.857 tors. eta vs tors. theta energy: -33.671 Dist. restrs. and SS energy: 3.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -488.590131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.590131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.835024 (E_RNA) where: Base-Base interactions energy: -370.736 where: short stacking energy: -138.549 Base-Backbone interact. energy: -0.430 local terms energy: -120.668991 where: bonds (distance) C4'-P energy: -19.430 bonds (distance) P-C4' energy: -22.800 flat angles C4'-P-C4' energy: -27.730 flat angles P-C4'-P energy: -12.790 tors. eta vs tors. theta energy: -37.920 Dist. restrs. and SS energy: 3.245 (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: 8 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -604.789175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.789175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.932483 (E_RNA) where: Base-Base interactions energy: -444.659 where: short stacking energy: -168.914 Base-Backbone interact. energy: 0.432 local terms energy: -160.934019 where: bonds (distance) C4'-P energy: -28.785 bonds (distance) P-C4' energy: -21.737 flat angles C4'-P-C4' energy: -35.947 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -50.783 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -594.995090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.995090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.194277 (E_RNA) where: Base-Base interactions energy: -433.953 where: short stacking energy: -160.465 Base-Backbone interact. energy: -0.001 local terms energy: -161.239881 where: bonds (distance) C4'-P energy: -21.094 bonds (distance) P-C4' energy: -30.152 flat angles C4'-P-C4' energy: -31.710 flat angles P-C4'-P energy: -28.406 tors. eta vs tors. theta energy: -49.878 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -590.234339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.234339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.457496 (E_RNA) where: Base-Base interactions energy: -433.885 where: short stacking energy: -164.905 Base-Backbone interact. energy: -0.157 local terms energy: -156.415602 where: bonds (distance) C4'-P energy: -22.501 bonds (distance) P-C4' energy: -30.381 flat angles C4'-P-C4' energy: -32.624 flat angles P-C4'-P energy: -21.958 tors. eta vs tors. theta energy: -48.952 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: 4, replica: 4 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -585.730334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.730334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.977353 (E_RNA) where: Base-Base interactions energy: -429.342 where: short stacking energy: -164.920 Base-Backbone interact. energy: -0.156 local terms energy: -156.479244 where: bonds (distance) C4'-P energy: -28.664 bonds (distance) P-C4' energy: -22.500 flat angles C4'-P-C4' energy: -32.934 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -49.001 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -576.394891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.394891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.671995 (E_RNA) where: Base-Base interactions energy: -422.373 where: short stacking energy: -160.873 Base-Backbone interact. energy: -0.001 local terms energy: -154.298607 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -19.929 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -28.647 tors. eta vs tors. theta energy: -49.870 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: 10 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -557.006575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.006575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.290966 (E_RNA) where: Base-Base interactions energy: -416.643 where: short stacking energy: -150.963 Base-Backbone interact. energy: 0.295 local terms energy: -140.942436 where: bonds (distance) C4'-P energy: -18.619 bonds (distance) P-C4' energy: -28.588 flat angles C4'-P-C4' energy: -32.513 flat angles P-C4'-P energy: -17.975 tors. eta vs tors. theta energy: -43.249 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: 266 Temperature: 1.200000 Total energy: -503.362263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.362263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.773221 (E_RNA) where: Base-Base interactions energy: -383.854 where: short stacking energy: -144.302 Base-Backbone interact. energy: 1.150 local terms energy: -122.069186 where: bonds (distance) C4'-P energy: -21.761 bonds (distance) P-C4' energy: -23.093 flat angles C4'-P-C4' energy: -22.244 flat angles P-C4'-P energy: -20.829 tors. eta vs tors. theta energy: -34.141 Dist. restrs. and SS energy: 1.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -500.693518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.693518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.681783 (E_RNA) where: Base-Base interactions energy: -373.852 where: short stacking energy: -131.442 Base-Backbone interact. energy: 1.247 local terms energy: -129.077580 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -25.115 flat angles C4'-P-C4' energy: -27.515 flat angles P-C4'-P energy: -16.011 tors. eta vs tors. theta energy: -36.602 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -496.354631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.354631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.504207 (E_RNA) where: Base-Base interactions energy: -371.634 where: short stacking energy: -133.348 Base-Backbone interact. energy: 0.521 local terms energy: -126.390935 where: bonds (distance) C4'-P energy: -20.468 bonds (distance) P-C4' energy: -24.309 flat angles C4'-P-C4' energy: -28.989 flat angles P-C4'-P energy: -16.867 tors. eta vs tors. theta energy: -35.758 Dist. restrs. and SS energy: 1.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -497.941691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.941691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.559041 (E_RNA) where: Base-Base interactions energy: -360.252 where: short stacking energy: -123.587 Base-Backbone interact. energy: -0.132 local terms energy: -138.174184 where: bonds (distance) C4'-P energy: -23.418 bonds (distance) P-C4' energy: -26.705 flat angles C4'-P-C4' energy: -28.109 flat angles P-C4'-P energy: -23.290 tors. eta vs tors. theta energy: -36.653 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: 1, replica: 8 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -605.593369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.593369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.002578 (E_RNA) where: Base-Base interactions energy: -439.893 where: short stacking energy: -167.464 Base-Backbone interact. energy: -0.001 local terms energy: -166.108316 where: bonds (distance) C4'-P energy: -27.647 bonds (distance) P-C4' energy: -29.225 flat angles C4'-P-C4' energy: -33.086 flat angles P-C4'-P energy: -24.563 tors. eta vs tors. theta energy: -51.588 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -607.660241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.660241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.062147 (E_RNA) where: Base-Base interactions energy: -435.569 where: short stacking energy: -167.948 Base-Backbone interact. energy: -0.289 local terms energy: -172.861979 where: bonds (distance) C4'-P energy: -29.807 bonds (distance) P-C4' energy: -29.464 flat angles C4'-P-C4' energy: -35.638 flat angles P-C4'-P energy: -25.500 tors. eta vs tors. theta energy: -52.453 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.657 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -588.579551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.579551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.020521 (E_RNA) where: Base-Base interactions energy: -437.996 where: short stacking energy: -165.920 Base-Backbone interact. energy: -0.124 local terms energy: -150.901006 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -28.005 flat angles C4'-P-C4' energy: -28.261 flat angles P-C4'-P energy: -23.425 tors. eta vs tors. theta energy: -48.395 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -583.412904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.412904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.558650 (E_RNA) where: Base-Base interactions energy: -424.924 where: short stacking energy: -156.788 Base-Backbone interact. energy: 0.104 local terms energy: -159.330698 where: bonds (distance) C4'-P energy: -29.461 bonds (distance) P-C4' energy: -23.274 flat angles C4'-P-C4' energy: -30.132 flat angles P-C4'-P energy: -25.016 tors. eta vs tors. theta energy: -51.448 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.592 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -574.743805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.743805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.858001 (E_RNA) where: Base-Base interactions energy: -422.528 where: short stacking energy: -158.141 Base-Backbone interact. energy: -0.083 local terms energy: -152.246146 where: bonds (distance) C4'-P energy: -27.870 bonds (distance) P-C4' energy: -29.838 flat angles C4'-P-C4' energy: -28.940 flat angles P-C4'-P energy: -17.305 tors. eta vs tors. theta energy: -48.294 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: 6, replica: 10 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -558.016271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.016271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.509744 (E_RNA) where: Base-Base interactions energy: -410.730 where: short stacking energy: -156.199 Base-Backbone interact. energy: -0.034 local terms energy: -147.746209 where: bonds (distance) C4'-P energy: -31.736 bonds (distance) P-C4' energy: -24.379 flat angles C4'-P-C4' energy: -31.269 flat angles P-C4'-P energy: -17.156 tors. eta vs tors. theta energy: -43.206 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: 7 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -510.422597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.422597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.781032 (E_RNA) where: Base-Base interactions energy: -375.127 where: short stacking energy: -133.119 Base-Backbone interact. energy: -0.788 local terms energy: -135.866313 where: bonds (distance) C4'-P energy: -29.100 bonds (distance) P-C4' energy: -24.498 flat angles C4'-P-C4' energy: -28.199 flat angles P-C4'-P energy: -17.303 tors. eta vs tors. theta energy: -36.767 Dist. restrs. and SS energy: 1.358 (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: 1 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -501.862105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.862105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.254225 (E_RNA) where: Base-Base interactions energy: -370.983 where: short stacking energy: -140.443 Base-Backbone interact. energy: -0.303 local terms energy: -132.968468 where: bonds (distance) C4'-P energy: -18.642 bonds (distance) P-C4' energy: -29.348 flat angles C4'-P-C4' energy: -28.482 flat angles P-C4'-P energy: -19.094 tors. eta vs tors. theta energy: -37.402 Dist. restrs. and SS energy: 2.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -495.828423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.828423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.764317 (E_RNA) where: Base-Base interactions energy: -367.967 where: short stacking energy: -136.486 Base-Backbone interact. energy: 2.179 local terms energy: -131.976515 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -22.805 flat angles C4'-P-C4' energy: -26.275 flat angles P-C4'-P energy: -18.744 tors. eta vs tors. theta energy: -39.993 Dist. restrs. and SS energy: 1.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -493.538992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.538992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.412860 (E_RNA) where: Base-Base interactions energy: -373.809 where: short stacking energy: -136.320 Base-Backbone interact. energy: -0.093 local terms energy: -120.510831 where: bonds (distance) C4'-P energy: -20.485 bonds (distance) P-C4' energy: -24.550 flat angles C4'-P-C4' energy: -25.052 flat angles P-C4'-P energy: -13.328 tors. eta vs tors. theta energy: -37.095 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -606.584285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.584285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.677331 (E_RNA) where: Base-Base interactions energy: -441.632 where: short stacking energy: -167.898 Base-Backbone interact. energy: -0.161 local terms energy: -164.884771 where: bonds (distance) C4'-P energy: -24.234 bonds (distance) P-C4' energy: -28.925 flat angles C4'-P-C4' energy: -33.959 flat angles P-C4'-P energy: -27.969 tors. eta vs tors. theta energy: -49.798 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: 5 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -601.061915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.061915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.142796 (E_RNA) where: Base-Base interactions energy: -437.899 where: short stacking energy: -168.350 Base-Backbone interact. energy: -0.083 local terms energy: -163.161140 where: bonds (distance) C4'-P energy: -26.016 bonds (distance) P-C4' energy: -31.591 flat angles C4'-P-C4' energy: -32.120 flat angles P-C4'-P energy: -24.676 tors. eta vs tors. theta energy: -48.759 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -586.263075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.263075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.368780 (E_RNA) where: Base-Base interactions energy: -436.459 where: short stacking energy: -161.418 Base-Backbone interact. energy: -0.002 local terms energy: -149.907763 where: bonds (distance) C4'-P energy: -23.781 bonds (distance) P-C4' energy: -24.315 flat angles C4'-P-C4' energy: -29.336 flat angles P-C4'-P energy: -22.424 tors. eta vs tors. theta energy: -50.052 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: 2 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -578.921551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.921551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.174116 (E_RNA) where: Base-Base interactions energy: -423.266 where: short stacking energy: -157.922 Base-Backbone interact. energy: -0.003 local terms energy: -156.420566 where: bonds (distance) C4'-P energy: -28.453 bonds (distance) P-C4' energy: -28.133 flat angles C4'-P-C4' energy: -30.140 flat angles P-C4'-P energy: -20.629 tors. eta vs tors. theta energy: -49.065 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.515 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -578.156840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.156840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.376152 (E_RNA) where: Base-Base interactions energy: -423.235 where: short stacking energy: -154.739 Base-Backbone interact. energy: -0.289 local terms energy: -154.852411 where: bonds (distance) C4'-P energy: -28.244 bonds (distance) P-C4' energy: -28.825 flat angles C4'-P-C4' energy: -31.903 flat angles P-C4'-P energy: -16.912 tors. eta vs tors. theta energy: -48.968 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -547.803822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.803822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.228218 (E_RNA) where: Base-Base interactions energy: -413.129 where: short stacking energy: -150.160 Base-Backbone interact. energy: 1.653 local terms energy: -136.752127 where: bonds (distance) C4'-P energy: -28.652 bonds (distance) P-C4' energy: -22.837 flat angles C4'-P-C4' energy: -27.710 flat angles P-C4'-P energy: -16.186 tors. eta vs tors. theta energy: -41.367 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: 1 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -494.156916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.156916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.426646 (E_RNA) where: Base-Base interactions energy: -360.601 where: short stacking energy: -132.367 Base-Backbone interact. energy: 2.595 local terms energy: -139.421391 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -25.711 flat angles C4'-P-C4' energy: -28.880 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: -36.127 Dist. restrs. and SS energy: 3.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -505.237399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.237399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.284731 (E_RNA) where: Base-Base interactions energy: -378.010 where: short stacking energy: -137.614 Base-Backbone interact. energy: -0.621 local terms energy: -128.889414 where: bonds (distance) C4'-P energy: -18.608 bonds (distance) P-C4' energy: -24.233 flat angles C4'-P-C4' energy: -26.119 flat angles P-C4'-P energy: -22.369 tors. eta vs tors. theta energy: -37.560 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.235 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -486.963517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.963517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.084668 (E_RNA) where: Base-Base interactions energy: -364.888 where: short stacking energy: -132.597 Base-Backbone interact. energy: -0.756 local terms energy: -126.495797 where: bonds (distance) C4'-P energy: -17.696 bonds (distance) P-C4' energy: -24.823 flat angles C4'-P-C4' energy: -29.874 flat angles P-C4'-P energy: -20.008 tors. eta vs tors. theta energy: -34.096 Dist. restrs. and SS energy: 5.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -502.438706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.438706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.803256 (E_RNA) where: Base-Base interactions energy: -377.235 where: short stacking energy: -131.598 Base-Backbone interact. energy: -0.263 local terms energy: -126.305191 where: bonds (distance) C4'-P energy: -17.091 bonds (distance) P-C4' energy: -20.254 flat angles C4'-P-C4' energy: -28.826 flat angles P-C4'-P energy: -22.302 tors. eta vs tors. theta energy: -37.833 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: 8 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -595.872356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.872356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.087038 (E_RNA) where: Base-Base interactions energy: -439.203 where: short stacking energy: -167.015 Base-Backbone interact. energy: -0.576 local terms energy: -156.609785 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -28.333 flat angles C4'-P-C4' energy: -31.975 flat angles P-C4'-P energy: -19.897 tors. eta vs tors. theta energy: -48.717 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.303 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -603.827481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.827481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.935799 (E_RNA) where: Base-Base interactions energy: -434.497 where: short stacking energy: -164.962 Base-Backbone interact. energy: -0.002 local terms energy: -169.436586 where: bonds (distance) C4'-P energy: -28.281 bonds (distance) P-C4' energy: -30.384 flat angles C4'-P-C4' energy: -32.508 flat angles P-C4'-P energy: -27.222 tors. eta vs tors. theta energy: -51.042 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -587.088616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.088616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.183893 (E_RNA) where: Base-Base interactions energy: -427.202 where: short stacking energy: -158.880 Base-Backbone interact. energy: -0.241 local terms energy: -159.740338 where: bonds (distance) C4'-P energy: -27.101 bonds (distance) P-C4' energy: -30.479 flat angles C4'-P-C4' energy: -27.889 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -50.788 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: 3 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -579.789517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.789517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.198556 (E_RNA) where: Base-Base interactions energy: -427.315 where: short stacking energy: -160.614 Base-Backbone interact. energy: 0.306 local terms energy: -153.188717 where: bonds (distance) C4'-P energy: -26.910 bonds (distance) P-C4' energy: -26.956 flat angles C4'-P-C4' energy: -31.545 flat angles P-C4'-P energy: -18.368 tors. eta vs tors. theta energy: -49.410 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -582.987988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.987988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.261736 (E_RNA) where: Base-Base interactions energy: -427.631 where: short stacking energy: -160.989 Base-Backbone interact. energy: -0.003 local terms energy: -155.627893 where: bonds (distance) C4'-P energy: -28.330 bonds (distance) P-C4' energy: -22.330 flat angles C4'-P-C4' energy: -32.729 flat angles P-C4'-P energy: -21.991 tors. eta vs tors. theta energy: -50.248 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -551.399256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.399256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.876145 (E_RNA) where: Base-Base interactions energy: -419.088 where: short stacking energy: -152.958 Base-Backbone interact. energy: 0.548 local terms energy: -133.335803 where: bonds (distance) C4'-P energy: -24.971 bonds (distance) P-C4' energy: -23.184 flat angles C4'-P-C4' energy: -23.276 flat angles P-C4'-P energy: -19.652 tors. eta vs tors. theta energy: -42.252 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -516.115073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.115073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.339281 (E_RNA) where: Base-Base interactions energy: -388.454 where: short stacking energy: -135.328 Base-Backbone interact. energy: 0.393 local terms energy: -128.278006 where: bonds (distance) C4'-P energy: -16.728 bonds (distance) P-C4' energy: -25.541 flat angles C4'-P-C4' energy: -29.138 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -38.241 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -501.702586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.702586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.133443 (E_RNA) where: Base-Base interactions energy: -378.387 where: short stacking energy: -138.750 Base-Backbone interact. energy: 1.695 local terms energy: -126.441506 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -17.604 flat angles C4'-P-C4' energy: -32.889 flat angles P-C4'-P energy: -14.634 tors. eta vs tors. theta energy: -37.299 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: 9, replica: 7 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -494.345842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.345842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.840273 (E_RNA) where: Base-Base interactions energy: -364.191 where: short stacking energy: -132.410 Base-Backbone interact. energy: -0.474 local terms energy: -131.181829 where: bonds (distance) C4'-P energy: -28.865 bonds (distance) P-C4' energy: -19.212 flat angles C4'-P-C4' energy: -23.889 flat angles P-C4'-P energy: -19.347 tors. eta vs tors. theta energy: -39.869 Dist. restrs. and SS energy: 1.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -508.199686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.199686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.444327 (E_RNA) where: Base-Base interactions energy: -379.424 where: short stacking energy: -141.488 Base-Backbone interact. energy: -0.421 local terms energy: -129.599322 where: bonds (distance) C4'-P energy: -27.248 bonds (distance) P-C4' energy: -16.175 flat angles C4'-P-C4' energy: -26.190 flat angles P-C4'-P energy: -19.703 tors. eta vs tors. theta energy: -40.283 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: 270 Temperature: 0.900000 Total energy: -601.968122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.968122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.139726 (E_RNA) where: Base-Base interactions energy: -440.592 where: short stacking energy: -162.262 Base-Backbone interact. energy: -0.408 local terms energy: -161.139958 where: bonds (distance) C4'-P energy: -27.799 bonds (distance) P-C4' energy: -26.657 flat angles C4'-P-C4' energy: -31.787 flat angles P-C4'-P energy: -23.403 tors. eta vs tors. theta energy: -51.494 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: 8 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -590.856067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.856067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.993396 (E_RNA) where: Base-Base interactions energy: -439.063 where: short stacking energy: -164.478 Base-Backbone interact. energy: -0.002 local terms energy: -155.990318 where: bonds (distance) C4'-P energy: -23.613 bonds (distance) P-C4' energy: -24.700 flat angles C4'-P-C4' energy: -31.923 flat angles P-C4'-P energy: -26.590 tors. eta vs tors. theta energy: -49.164 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.062 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -596.237829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.237829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.400200 (E_RNA) where: Base-Base interactions energy: -429.358 where: short stacking energy: -164.408 Base-Backbone interact. energy: -0.001 local terms energy: -167.040882 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -30.801 flat angles C4'-P-C4' energy: -31.781 flat angles P-C4'-P energy: -28.946 tors. eta vs tors. theta energy: -49.267 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -586.534586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.534586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.182575 (E_RNA) where: Base-Base interactions energy: -429.520 where: short stacking energy: -162.085 Base-Backbone interact. energy: -0.001 local terms energy: -157.755838 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -23.366 flat angles C4'-P-C4' energy: -35.255 flat angles P-C4'-P energy: -26.483 tors. eta vs tors. theta energy: -50.383 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -583.505997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.505997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.578892 (E_RNA) where: Base-Base interactions energy: -426.995 where: short stacking energy: -159.590 Base-Backbone interact. energy: -0.000 local terms energy: -156.583939 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -25.941 flat angles C4'-P-C4' energy: -33.180 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -50.085 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -552.402636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.402636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.128195 (E_RNA) where: Base-Base interactions energy: -413.272 where: short stacking energy: -155.904 Base-Backbone interact. energy: -0.002 local terms energy: -140.125406 where: bonds (distance) C4'-P energy: -24.415 bonds (distance) P-C4' energy: -26.568 flat angles C4'-P-C4' energy: -27.936 flat angles P-C4'-P energy: -17.580 tors. eta vs tors. theta energy: -43.626 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -527.600252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.600252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.856421 (E_RNA) where: Base-Base interactions energy: -387.209 where: short stacking energy: -137.881 Base-Backbone interact. energy: 0.242 local terms energy: -141.889919 where: bonds (distance) C4'-P energy: -20.125 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -31.705 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: -40.517 Dist. restrs. and SS energy: 1.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -494.997723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.997723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.273942 (E_RNA) where: Base-Base interactions energy: -369.051 where: short stacking energy: -134.994 Base-Backbone interact. energy: 3.795 local terms energy: -132.103067 where: bonds (distance) C4'-P energy: -17.884 bonds (distance) P-C4' energy: -28.843 flat angles C4'-P-C4' energy: -31.988 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -32.044 Dist. restrs. and SS energy: 2.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -509.742117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.742117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.922527 (E_RNA) where: Base-Base interactions energy: -390.584 where: short stacking energy: -140.629 Base-Backbone interact. energy: 2.590 local terms energy: -124.929046 where: bonds (distance) C4'-P energy: -22.780 bonds (distance) P-C4' energy: -19.920 flat angles C4'-P-C4' energy: -26.117 flat angles P-C4'-P energy: -18.656 tors. eta vs tors. theta energy: -37.457 Dist. restrs. and SS energy: 3.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -479.254384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.254384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.617668 (E_RNA) where: Base-Base interactions energy: -362.996 where: short stacking energy: -137.841 Base-Backbone interact. energy: -0.829 local terms energy: -119.765173 where: bonds (distance) C4'-P energy: -18.416 bonds (distance) P-C4' energy: -23.625 flat angles C4'-P-C4' energy: -29.818 flat angles P-C4'-P energy: -14.541 tors. eta vs tors. theta energy: -33.365 Dist. restrs. and SS energy: 3.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.972 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -598.345876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.345876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.628475 (E_RNA) where: Base-Base interactions energy: -445.495 where: short stacking energy: -167.062 Base-Backbone interact. energy: -0.042 local terms energy: -153.091029 where: bonds (distance) C4'-P energy: -20.777 bonds (distance) P-C4' energy: -28.020 flat angles C4'-P-C4' energy: -31.428 flat angles P-C4'-P energy: -24.122 tors. eta vs tors. theta energy: -48.745 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -599.483721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.483721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.787154 (E_RNA) where: Base-Base interactions energy: -432.066 where: short stacking energy: -163.087 Base-Backbone interact. energy: -0.001 local terms energy: -167.720853 where: bonds (distance) C4'-P energy: -28.196 bonds (distance) P-C4' energy: -29.961 flat angles C4'-P-C4' energy: -34.305 flat angles P-C4'-P energy: -25.094 tors. eta vs tors. theta energy: -50.165 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: 8 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -584.753945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.753945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.932296 (E_RNA) where: Base-Base interactions energy: -425.342 where: short stacking energy: -165.519 Base-Backbone interact. energy: -0.012 local terms energy: -163.048634 where: bonds (distance) C4'-P energy: -29.171 bonds (distance) P-C4' energy: -29.283 flat angles C4'-P-C4' energy: -33.535 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -50.502 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.471 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -585.175255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.175255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.388204 (E_RNA) where: Base-Base interactions energy: -429.565 where: short stacking energy: -159.220 Base-Backbone interact. energy: -0.002 local terms energy: -156.663162 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -33.855 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -17.546 tors. eta vs tors. theta energy: -49.649 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.842 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -581.829476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.829476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.901742 (E_RNA) where: Base-Base interactions energy: -433.107 where: short stacking energy: -163.843 Base-Backbone interact. energy: -0.006 local terms energy: -148.789656 where: bonds (distance) C4'-P energy: -22.785 bonds (distance) P-C4' energy: -25.112 flat angles C4'-P-C4' energy: -29.807 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -48.534 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: 6, replica: 10 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -545.659476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.659476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.377819 (E_RNA) where: Base-Base interactions energy: -405.641 where: short stacking energy: -147.487 Base-Backbone interact. energy: 1.828 local terms energy: -142.564898 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -32.244 flat angles C4'-P-C4' energy: -22.591 flat angles P-C4'-P energy: -21.288 tors. eta vs tors. theta energy: -43.486 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -509.421206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.421206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.582106 (E_RNA) where: Base-Base interactions energy: -373.086 where: short stacking energy: -137.539 Base-Backbone interact. energy: -0.297 local terms energy: -138.198933 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -26.498 flat angles C4'-P-C4' energy: -27.446 flat angles P-C4'-P energy: -19.936 tors. eta vs tors. theta energy: -37.600 Dist. restrs. and SS energy: 2.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -515.295901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.295901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.726377 (E_RNA) where: Base-Base interactions energy: -392.973 where: short stacking energy: -144.381 Base-Backbone interact. energy: -0.448 local terms energy: -127.305532 where: bonds (distance) C4'-P energy: -18.554 bonds (distance) P-C4' energy: -21.485 flat angles C4'-P-C4' energy: -27.056 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: -37.620 Dist. restrs. and SS energy: 5.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -478.623153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.623153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.686267 (E_RNA) where: Base-Base interactions energy: -360.211 where: short stacking energy: -130.844 Base-Backbone interact. energy: 1.715 local terms energy: -124.190910 where: bonds (distance) C4'-P energy: -18.182 bonds (distance) P-C4' energy: -28.083 flat angles C4'-P-C4' energy: -30.763 flat angles P-C4'-P energy: -18.027 tors. eta vs tors. theta energy: -29.136 Dist. restrs. and SS energy: 4.063 (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: 7 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -477.526368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.526368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.322532 (E_RNA) where: Base-Base interactions energy: -347.255 where: short stacking energy: -137.850 Base-Backbone interact. energy: 0.634 local terms energy: -133.229832 where: bonds (distance) C4'-P energy: -22.067 bonds (distance) P-C4' energy: -28.336 flat angles C4'-P-C4' energy: -23.802 flat angles P-C4'-P energy: -21.275 tors. eta vs tors. theta energy: -37.749 Dist. restrs. and SS energy: 1.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.529 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -607.581425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.581425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.741890 (E_RNA) where: Base-Base interactions energy: -441.149 where: short stacking energy: -170.261 Base-Backbone interact. energy: -0.002 local terms energy: -166.590951 where: bonds (distance) C4'-P energy: -26.547 bonds (distance) P-C4' energy: -31.063 flat angles C4'-P-C4' energy: -34.670 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -51.540 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -600.060157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.060157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.319171 (E_RNA) where: Base-Base interactions energy: -434.873 where: short stacking energy: -162.872 Base-Backbone interact. energy: -0.042 local terms energy: -165.404846 where: bonds (distance) C4'-P energy: -30.312 bonds (distance) P-C4' energy: -28.757 flat angles C4'-P-C4' energy: -31.415 flat angles P-C4'-P energy: -23.780 tors. eta vs tors. theta energy: -51.141 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: 8 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -586.974718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.974718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.072679 (E_RNA) where: Base-Base interactions energy: -426.443 where: short stacking energy: -164.211 Base-Backbone interact. energy: -0.000 local terms energy: -161.165913 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -25.175 flat angles C4'-P-C4' energy: -34.250 flat angles P-C4'-P energy: -26.090 tors. eta vs tors. theta energy: -51.139 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.536 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -587.348724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.348724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.649121 (E_RNA) where: Base-Base interactions energy: -421.051 where: short stacking energy: -162.807 Base-Backbone interact. energy: -0.575 local terms energy: -166.141005 where: bonds (distance) C4'-P energy: -28.806 bonds (distance) P-C4' energy: -29.242 flat angles C4'-P-C4' energy: -30.190 flat angles P-C4'-P energy: -28.373 tors. eta vs tors. theta energy: -49.529 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -580.095098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.095098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.181110 (E_RNA) where: Base-Base interactions energy: -427.406 where: short stacking energy: -163.948 Base-Backbone interact. energy: -0.004 local terms energy: -152.771244 where: bonds (distance) C4'-P energy: -23.873 bonds (distance) P-C4' energy: -28.375 flat angles C4'-P-C4' energy: -29.976 flat angles P-C4'-P energy: -21.271 tors. eta vs tors. theta energy: -49.276 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -539.533979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.533979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.153262 (E_RNA) where: Base-Base interactions energy: -408.724 where: short stacking energy: -154.928 Base-Backbone interact. energy: 0.405 local terms energy: -131.834194 where: bonds (distance) C4'-P energy: -21.721 bonds (distance) P-C4' energy: -25.608 flat angles C4'-P-C4' energy: -24.195 flat angles P-C4'-P energy: -18.016 tors. eta vs tors. theta energy: -42.294 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -530.656442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.656442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.033749 (E_RNA) where: Base-Base interactions energy: -394.871 where: short stacking energy: -140.551 Base-Backbone interact. energy: -0.687 local terms energy: -136.475443 where: bonds (distance) C4'-P energy: -24.865 bonds (distance) P-C4' energy: -28.392 flat angles C4'-P-C4' energy: -26.310 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -37.071 Dist. restrs. and SS energy: 1.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -505.968330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.968330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.037083 (E_RNA) where: Base-Base interactions energy: -374.213 where: short stacking energy: -136.229 Base-Backbone interact. energy: -0.002 local terms energy: -133.821956 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -23.245 flat angles C4'-P-C4' energy: -26.169 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -37.234 Dist. restrs. and SS energy: 2.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -507.615108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.615108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.268171 (E_RNA) where: Base-Base interactions energy: -381.332 where: short stacking energy: -140.451 Base-Backbone interact. energy: -0.250 local terms energy: -131.250017 where: bonds (distance) C4'-P energy: -20.435 bonds (distance) P-C4' energy: -21.588 flat angles C4'-P-C4' energy: -30.140 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -36.399 Dist. restrs. and SS energy: 2.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.563 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -464.626075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.626075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.074472 (E_RNA) where: Base-Base interactions energy: -351.634 where: short stacking energy: -133.601 Base-Backbone interact. energy: 0.063 local terms energy: -115.821828 where: bonds (distance) C4'-P energy: -22.678 bonds (distance) P-C4' energy: -20.232 flat angles C4'-P-C4' energy: -21.569 flat angles P-C4'-P energy: -19.045 tors. eta vs tors. theta energy: -32.298 Dist. restrs. and SS energy: 2.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -604.772409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.772409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.910731 (E_RNA) where: Base-Base interactions energy: -439.486 where: short stacking energy: -166.137 Base-Backbone interact. energy: -0.002 local terms energy: -165.423532 where: bonds (distance) C4'-P energy: -28.707 bonds (distance) P-C4' energy: -26.908 flat angles C4'-P-C4' energy: -35.195 flat angles P-C4'-P energy: -25.617 tors. eta vs tors. theta energy: -48.997 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: 8 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -581.437546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.437546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.582948 (E_RNA) where: Base-Base interactions energy: -428.828 where: short stacking energy: -158.663 Base-Backbone interact. energy: -0.042 local terms energy: -152.713270 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -28.989 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -46.914 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -586.665632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.665632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.788804 (E_RNA) where: Base-Base interactions energy: -432.426 where: short stacking energy: -162.173 Base-Backbone interact. energy: -0.000 local terms energy: -154.362709 where: bonds (distance) C4'-P energy: -17.297 bonds (distance) P-C4' energy: -35.700 flat angles C4'-P-C4' energy: -31.902 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -47.509 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: 4 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -596.686787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.686787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.940335 (E_RNA) where: Base-Base interactions energy: -432.892 where: short stacking energy: -167.340 Base-Backbone interact. energy: -0.001 local terms energy: -164.277315 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -30.574 flat angles C4'-P-C4' energy: -32.982 flat angles P-C4'-P energy: -23.171 tors. eta vs tors. theta energy: -51.270 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -583.779470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.779470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.849766 (E_RNA) where: Base-Base interactions energy: -429.044 where: short stacking energy: -162.324 Base-Backbone interact. energy: -0.002 local terms energy: -154.804706 where: bonds (distance) C4'-P energy: -28.308 bonds (distance) P-C4' energy: -21.672 flat angles C4'-P-C4' energy: -31.394 flat angles P-C4'-P energy: -22.275 tors. eta vs tors. theta energy: -51.156 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: 9 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -538.169957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.169957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.998461 (E_RNA) where: Base-Base interactions energy: -392.151 where: short stacking energy: -144.609 Base-Backbone interact. energy: -0.419 local terms energy: -146.428909 where: bonds (distance) C4'-P energy: -23.004 bonds (distance) P-C4' energy: -29.887 flat angles C4'-P-C4' energy: -30.903 flat angles P-C4'-P energy: -23.475 tors. eta vs tors. theta energy: -39.160 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: 10 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -531.031961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.031961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.455876 (E_RNA) where: Base-Base interactions energy: -398.174 where: short stacking energy: -144.387 Base-Backbone interact. energy: 0.142 local terms energy: -133.423255 where: bonds (distance) C4'-P energy: -22.073 bonds (distance) P-C4' energy: -17.285 flat angles C4'-P-C4' energy: -33.006 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -39.105 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -503.498441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.498441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.775988 (E_RNA) where: Base-Base interactions energy: -371.595 where: short stacking energy: -138.210 Base-Backbone interact. energy: -0.211 local terms energy: -133.993732 where: bonds (distance) C4'-P energy: -20.465 bonds (distance) P-C4' energy: -29.131 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -19.346 tors. eta vs tors. theta energy: -37.518 Dist. restrs. and SS energy: 2.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -514.618262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.618262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.179025 (E_RNA) where: Base-Base interactions energy: -384.950 where: short stacking energy: -139.170 Base-Backbone interact. energy: -0.241 local terms energy: -135.988420 where: bonds (distance) C4'-P energy: -19.737 bonds (distance) P-C4' energy: -25.509 flat angles C4'-P-C4' energy: -26.856 flat angles P-C4'-P energy: -23.403 tors. eta vs tors. theta energy: -40.483 Dist. restrs. and SS energy: 6.561 (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: 6 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -475.162152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.162152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.605405 (E_RNA) where: Base-Base interactions energy: -362.939 where: short stacking energy: -131.540 Base-Backbone interact. energy: 4.867 local terms energy: -120.072993 where: bonds (distance) C4'-P energy: -17.336 bonds (distance) P-C4' energy: -24.863 flat angles C4'-P-C4' energy: -28.030 flat angles P-C4'-P energy: -16.907 tors. eta vs tors. theta energy: -32.938 Dist. restrs. and SS energy: 2.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.539 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -605.477809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.477809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.601736 (E_RNA) where: Base-Base interactions energy: -431.418 where: short stacking energy: -164.855 Base-Backbone interact. energy: -0.310 local terms energy: -173.874559 where: bonds (distance) C4'-P energy: -27.379 bonds (distance) P-C4' energy: -34.257 flat angles C4'-P-C4' energy: -34.617 flat angles P-C4'-P energy: -27.969 tors. eta vs tors. theta energy: -49.652 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: 8 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -593.036971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.036971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.391602 (E_RNA) where: Base-Base interactions energy: -430.659 where: short stacking energy: -167.052 Base-Backbone interact. energy: -0.001 local terms energy: -163.410885 where: bonds (distance) C4'-P energy: -27.824 bonds (distance) P-C4' energy: -29.638 flat angles C4'-P-C4' energy: -33.021 flat angles P-C4'-P energy: -24.125 tors. eta vs tors. theta energy: -48.803 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.680 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -590.905785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.905785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.110494 (E_RNA) where: Base-Base interactions energy: -440.342 where: short stacking energy: -166.347 Base-Backbone interact. energy: -0.000 local terms energy: -150.768128 where: bonds (distance) C4'-P energy: -28.565 bonds (distance) P-C4' energy: -21.626 flat angles C4'-P-C4' energy: -27.795 flat angles P-C4'-P energy: -22.258 tors. eta vs tors. theta energy: -50.523 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -582.851298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.851298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.240298 (E_RNA) where: Base-Base interactions energy: -429.238 where: short stacking energy: -166.467 Base-Backbone interact. energy: -0.281 local terms energy: -153.721974 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -27.181 flat angles C4'-P-C4' energy: -30.987 flat angles P-C4'-P energy: -25.158 tors. eta vs tors. theta energy: -47.626 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: 2 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -582.726449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.726449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.142305 (E_RNA) where: Base-Base interactions energy: -422.634 where: short stacking energy: -161.821 Base-Backbone interact. energy: -0.010 local terms energy: -162.144828 where: bonds (distance) C4'-P energy: -28.686 bonds (distance) P-C4' energy: -26.740 flat angles C4'-P-C4' energy: -37.054 flat angles P-C4'-P energy: -20.424 tors. eta vs tors. theta energy: -49.241 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.647 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -536.951743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.951743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.195776 (E_RNA) where: Base-Base interactions energy: -394.612 where: short stacking energy: -137.275 Base-Backbone interact. energy: 2.854 local terms energy: -145.438060 where: bonds (distance) C4'-P energy: -26.045 bonds (distance) P-C4' energy: -29.663 flat angles C4'-P-C4' energy: -26.731 flat angles P-C4'-P energy: -24.397 tors. eta vs tors. theta energy: -38.601 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: 10 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -534.463499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.463499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.405610 (E_RNA) where: Base-Base interactions energy: -398.013 where: short stacking energy: -147.915 Base-Backbone interact. energy: 0.640 local terms energy: -138.032549 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -24.780 flat angles C4'-P-C4' energy: -30.272 flat angles P-C4'-P energy: -16.914 tors. eta vs tors. theta energy: -41.119 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -515.224431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.224431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.727270 (E_RNA) where: Base-Base interactions energy: -375.917 where: short stacking energy: -140.713 Base-Backbone interact. energy: -0.009 local terms energy: -140.903523 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -26.643 flat angles C4'-P-C4' energy: -29.159 flat angles P-C4'-P energy: -21.590 tors. eta vs tors. theta energy: -37.781 Dist. restrs. and SS energy: 1.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -517.048374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.048374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.415526 (E_RNA) where: Base-Base interactions energy: -383.700 where: short stacking energy: -132.780 Base-Backbone interact. energy: -0.440 local terms energy: -134.275591 where: bonds (distance) C4'-P energy: -30.031 bonds (distance) P-C4' energy: -26.361 flat angles C4'-P-C4' energy: -26.909 flat angles P-C4'-P energy: -14.685 tors. eta vs tors. theta energy: -36.290 Dist. restrs. and SS energy: 1.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -475.646220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.646220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.001890 (E_RNA) where: Base-Base interactions energy: -362.083 where: short stacking energy: -134.772 Base-Backbone interact. energy: 0.994 local terms energy: -121.904015 where: bonds (distance) C4'-P energy: -22.863 bonds (distance) P-C4' energy: -22.700 flat angles C4'-P-C4' energy: -21.417 flat angles P-C4'-P energy: -19.773 tors. eta vs tors. theta energy: -35.152 Dist. restrs. and SS energy: 4.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.991 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -602.254322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.254322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.450933 (E_RNA) where: Base-Base interactions energy: -436.123 where: short stacking energy: -166.159 Base-Backbone interact. energy: -0.043 local terms energy: -166.284721 where: bonds (distance) C4'-P energy: -33.079 bonds (distance) P-C4' energy: -22.020 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -28.180 tors. eta vs tors. theta energy: -50.908 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -597.767715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.767715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.029184 (E_RNA) where: Base-Base interactions energy: -435.054 where: short stacking energy: -165.553 Base-Backbone interact. energy: -0.000 local terms energy: -163.707009 where: bonds (distance) C4'-P energy: -29.277 bonds (distance) P-C4' energy: -28.027 flat angles C4'-P-C4' energy: -34.879 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -49.544 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.732 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -604.923239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.923239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.967750 (E_RNA) where: Base-Base interactions energy: -438.894 where: short stacking energy: -167.179 Base-Backbone interact. energy: -0.044 local terms energy: -166.029340 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -27.405 flat angles C4'-P-C4' energy: -34.749 flat angles P-C4'-P energy: -28.065 tors. eta vs tors. theta energy: -51.360 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -586.657064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.657064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.941756 (E_RNA) where: Base-Base interactions energy: -432.609 where: short stacking energy: -167.387 Base-Backbone interact. energy: -0.000 local terms energy: -154.332401 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -26.246 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -49.742 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: 2 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -578.265646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.265646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.651272 (E_RNA) where: Base-Base interactions energy: -421.064 where: short stacking energy: -158.223 Base-Backbone interact. energy: -0.004 local terms energy: -157.583649 where: bonds (distance) C4'-P energy: -29.874 bonds (distance) P-C4' energy: -27.214 flat angles C4'-P-C4' energy: -29.642 flat angles P-C4'-P energy: -20.662 tors. eta vs tors. theta energy: -50.191 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -541.150587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.150587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.512300 (E_RNA) where: Base-Base interactions energy: -404.349 where: short stacking energy: -149.845 Base-Backbone interact. energy: -0.060 local terms energy: -137.103527 where: bonds (distance) C4'-P energy: -21.873 bonds (distance) P-C4' energy: -29.642 flat angles C4'-P-C4' energy: -29.923 flat angles P-C4'-P energy: -15.955 tors. eta vs tors. theta energy: -39.710 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: 9 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -523.613527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.613527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.031618 (E_RNA) where: Base-Base interactions energy: -397.940 where: short stacking energy: -141.431 Base-Backbone interact. energy: 2.225 local terms energy: -128.317026 where: bonds (distance) C4'-P energy: -18.150 bonds (distance) P-C4' energy: -18.877 flat angles C4'-P-C4' energy: -29.634 flat angles P-C4'-P energy: -24.853 tors. eta vs tors. theta energy: -36.803 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: 8, replica: 1 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -499.429690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.429690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.364891 (E_RNA) where: Base-Base interactions energy: -367.935 where: short stacking energy: -132.403 Base-Backbone interact. energy: -1.081 local terms energy: -133.348997 where: bonds (distance) C4'-P energy: -21.222 bonds (distance) P-C4' energy: -26.397 flat angles C4'-P-C4' energy: -27.263 flat angles P-C4'-P energy: -18.372 tors. eta vs tors. theta energy: -40.096 Dist. restrs. and SS energy: 2.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -501.039040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.039040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.493817 (E_RNA) where: Base-Base interactions energy: -374.065 where: short stacking energy: -137.498 Base-Backbone interact. energy: 2.689 local terms energy: -133.443914 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -23.937 flat angles C4'-P-C4' energy: -24.472 flat angles P-C4'-P energy: -21.141 tors. eta vs tors. theta energy: -39.712 Dist. restrs. and SS energy: 3.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -500.317391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.317391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.004988 (E_RNA) where: Base-Base interactions energy: -374.307 where: short stacking energy: -137.876 Base-Backbone interact. energy: -0.225 local terms energy: -130.472787 where: bonds (distance) C4'-P energy: -17.400 bonds (distance) P-C4' energy: -29.347 flat angles C4'-P-C4' energy: -22.626 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -37.360 Dist. restrs. and SS energy: 4.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -597.756399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.756399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.014090 (E_RNA) where: Base-Base interactions energy: -439.149 where: short stacking energy: -167.880 Base-Backbone interact. energy: -0.003 local terms energy: -158.862854 where: bonds (distance) C4'-P energy: -30.715 bonds (distance) P-C4' energy: -20.082 flat angles C4'-P-C4' energy: -32.059 flat angles P-C4'-P energy: -24.704 tors. eta vs tors. theta energy: -51.304 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -593.112059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.112059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.369202 (E_RNA) where: Base-Base interactions energy: -429.714 where: short stacking energy: -158.923 Base-Backbone interact. energy: -0.004 local terms energy: -163.651352 where: bonds (distance) C4'-P energy: -23.316 bonds (distance) P-C4' energy: -25.844 flat angles C4'-P-C4' energy: -34.661 flat angles P-C4'-P energy: -28.772 tors. eta vs tors. theta energy: -51.058 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: 4 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -591.479194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.479194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.694766 (E_RNA) where: Base-Base interactions energy: -434.541 where: short stacking energy: -164.365 Base-Backbone interact. energy: -0.000 local terms energy: -157.153251 where: bonds (distance) C4'-P energy: -27.904 bonds (distance) P-C4' energy: -26.411 flat angles C4'-P-C4' energy: -26.927 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -50.531 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -576.951157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.951157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.064890 (E_RNA) where: Base-Base interactions energy: -421.876 where: short stacking energy: -160.388 Base-Backbone interact. energy: -0.004 local terms energy: -155.184857 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -28.070 flat angles C4'-P-C4' energy: -27.344 flat angles P-C4'-P energy: -23.493 tors. eta vs tors. theta energy: -51.712 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: 276 Temperature: 1.100000 Total energy: -576.805431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.805431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.949303 (E_RNA) where: Base-Base interactions energy: -426.998 where: short stacking energy: -164.523 Base-Backbone interact. energy: 1.209 local terms energy: -151.160628 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -30.043 flat angles C4'-P-C4' energy: -28.048 flat angles P-C4'-P energy: -18.824 tors. eta vs tors. theta energy: -49.087 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -552.159824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.159824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.985632 (E_RNA) where: Base-Base interactions energy: -409.393 where: short stacking energy: -155.086 Base-Backbone interact. energy: -0.019 local terms energy: -146.505506 where: bonds (distance) C4'-P energy: -29.467 bonds (distance) P-C4' energy: -23.698 flat angles C4'-P-C4' energy: -32.480 flat angles P-C4'-P energy: -19.765 tors. eta vs tors. theta energy: -41.096 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.932 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -524.627182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.627182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.178753 (E_RNA) where: Base-Base interactions energy: -392.623 where: short stacking energy: -140.019 Base-Backbone interact. energy: -0.172 local terms energy: -132.384452 where: bonds (distance) C4'-P energy: -26.382 bonds (distance) P-C4' energy: -18.828 flat angles C4'-P-C4' energy: -28.422 flat angles P-C4'-P energy: -19.138 tors. eta vs tors. theta energy: -39.615 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -507.012645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.012645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.395138 (E_RNA) where: Base-Base interactions energy: -378.310 where: short stacking energy: -143.591 Base-Backbone interact. energy: -1.371 local terms energy: -133.714139 where: bonds (distance) C4'-P energy: -25.637 bonds (distance) P-C4' energy: -23.523 flat angles C4'-P-C4' energy: -25.693 flat angles P-C4'-P energy: -20.662 tors. eta vs tors. theta energy: -38.199 Dist. restrs. and SS energy: 6.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -494.288942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.288942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.182446 (E_RNA) where: Base-Base interactions energy: -372.458 where: short stacking energy: -142.606 Base-Backbone interact. energy: 4.093 local terms energy: -127.816778 where: bonds (distance) C4'-P energy: -21.143 bonds (distance) P-C4' energy: -17.773 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -21.807 tors. eta vs tors. theta energy: -35.767 Dist. restrs. and SS energy: 1.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -492.521551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.521551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.876836 (E_RNA) where: Base-Base interactions energy: -379.785 where: short stacking energy: -135.235 Base-Backbone interact. energy: -0.239 local terms energy: -113.852388 where: bonds (distance) C4'-P energy: -15.070 bonds (distance) P-C4' energy: -23.299 flat angles C4'-P-C4' energy: -22.628 flat angles P-C4'-P energy: -15.326 tors. eta vs tors. theta energy: -37.530 Dist. restrs. and SS energy: 1.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -599.787350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.787350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.076865 (E_RNA) where: Base-Base interactions energy: -441.523 where: short stacking energy: -167.584 Base-Backbone interact. energy: -0.001 local terms energy: -159.111279 where: bonds (distance) C4'-P energy: -25.091 bonds (distance) P-C4' energy: -28.872 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -22.307 tors. eta vs tors. theta energy: -50.909 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.558 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -594.269577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.269577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.347710 (E_RNA) where: Base-Base interactions energy: -436.754 where: short stacking energy: -166.759 Base-Backbone interact. energy: -0.050 local terms energy: -157.543965 where: bonds (distance) C4'-P energy: -25.019 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -32.186 flat angles P-C4'-P energy: -22.967 tors. eta vs tors. theta energy: -49.785 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: 3 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -593.818611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.818611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.900873 (E_RNA) where: Base-Base interactions energy: -426.012 where: short stacking energy: -164.325 Base-Backbone interact. energy: -0.294 local terms energy: -167.595079 where: bonds (distance) C4'-P energy: -31.964 bonds (distance) P-C4' energy: -28.624 flat angles C4'-P-C4' energy: -34.944 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -51.151 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -589.023677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.023677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.165813 (E_RNA) where: Base-Base interactions energy: -426.533 where: short stacking energy: -166.551 Base-Backbone interact. energy: -0.001 local terms energy: -162.631602 where: bonds (distance) C4'-P energy: -26.730 bonds (distance) P-C4' energy: -26.332 flat angles C4'-P-C4' energy: -32.728 flat angles P-C4'-P energy: -26.825 tors. eta vs tors. theta energy: -50.016 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -583.023157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.023157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.158690 (E_RNA) where: Base-Base interactions energy: -430.351 where: short stacking energy: -163.110 Base-Backbone interact. energy: -0.007 local terms energy: -152.801090 where: bonds (distance) C4'-P energy: -28.143 bonds (distance) P-C4' energy: -24.032 flat angles C4'-P-C4' energy: -29.738 flat angles P-C4'-P energy: -23.566 tors. eta vs tors. theta energy: -47.322 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: 10 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -542.089671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.089671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.589664 (E_RNA) where: Base-Base interactions energy: -408.847 where: short stacking energy: -151.854 Base-Backbone interact. energy: 0.994 local terms energy: -134.736825 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -18.379 flat angles C4'-P-C4' energy: -28.617 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -41.779 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -522.569188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.569188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.461665 (E_RNA) where: Base-Base interactions energy: -380.898 where: short stacking energy: -140.737 Base-Backbone interact. energy: 0.287 local terms energy: -142.850876 where: bonds (distance) C4'-P energy: -28.404 bonds (distance) P-C4' energy: -24.495 flat angles C4'-P-C4' energy: -26.019 flat angles P-C4'-P energy: -24.653 tors. eta vs tors. theta energy: -39.280 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -516.850380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.850380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.243203 (E_RNA) where: Base-Base interactions energy: -378.916 where: short stacking energy: -136.469 Base-Backbone interact. energy: -0.121 local terms energy: -141.250225 where: bonds (distance) C4'-P energy: -29.137 bonds (distance) P-C4' energy: -26.095 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -16.066 tors. eta vs tors. theta energy: -39.011 Dist. restrs. and SS energy: 3.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -504.893876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.893876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.291653 (E_RNA) where: Base-Base interactions energy: -376.717 where: short stacking energy: -139.090 Base-Backbone interact. energy: -0.687 local terms energy: -129.887638 where: bonds (distance) C4'-P energy: -13.617 bonds (distance) P-C4' energy: -28.789 flat angles C4'-P-C4' energy: -28.785 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -37.059 Dist. restrs. and SS energy: 2.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -481.254493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.254493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.219956 (E_RNA) where: Base-Base interactions energy: -368.660 where: short stacking energy: -140.334 Base-Backbone interact. energy: -0.016 local terms energy: -116.544010 where: bonds (distance) C4'-P energy: -19.036 bonds (distance) P-C4' energy: -20.699 flat angles C4'-P-C4' energy: -19.332 flat angles P-C4'-P energy: -20.474 tors. eta vs tors. theta energy: -37.003 Dist. restrs. and SS energy: 3.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -598.274990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.274990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.525623 (E_RNA) where: Base-Base interactions energy: -436.489 where: short stacking energy: -166.523 Base-Backbone interact. energy: -0.001 local terms energy: -164.009006 where: bonds (distance) C4'-P energy: -26.080 bonds (distance) P-C4' energy: -32.217 flat angles C4'-P-C4' energy: -32.878 flat angles P-C4'-P energy: -25.118 tors. eta vs tors. theta energy: -47.716 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.973 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -599.804896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.804896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.854856 (E_RNA) where: Base-Base interactions energy: -434.067 where: short stacking energy: -163.809 Base-Backbone interact. energy: -0.282 local terms energy: -165.505171 where: bonds (distance) C4'-P energy: -30.173 bonds (distance) P-C4' energy: -32.428 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -49.696 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -590.474669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.474669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.836818 (E_RNA) where: Base-Base interactions energy: -427.147 where: short stacking energy: -165.517 Base-Backbone interact. energy: -0.297 local terms energy: -163.393117 where: bonds (distance) C4'-P energy: -28.884 bonds (distance) P-C4' energy: -24.706 flat angles C4'-P-C4' energy: -35.528 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -51.655 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: 2 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -580.112063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.112063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.220792 (E_RNA) where: Base-Base interactions energy: -440.226 where: short stacking energy: -167.150 Base-Backbone interact. energy: -0.016 local terms energy: -139.979050 where: bonds (distance) C4'-P energy: -19.100 bonds (distance) P-C4' energy: -17.119 flat angles C4'-P-C4' energy: -32.982 flat angles P-C4'-P energy: -20.441 tors. eta vs tors. theta energy: -50.337 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -544.114723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.114723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.552048 (E_RNA) where: Base-Base interactions energy: -401.414 where: short stacking energy: -142.659 Base-Backbone interact. energy: 2.032 local terms energy: -145.170670 where: bonds (distance) C4'-P energy: -28.365 bonds (distance) P-C4' energy: -27.747 flat angles C4'-P-C4' energy: -27.475 flat angles P-C4'-P energy: -19.821 tors. eta vs tors. theta energy: -41.762 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -562.230397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.230397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.928591 (E_RNA) where: Base-Base interactions energy: -409.196 where: short stacking energy: -158.298 Base-Backbone interact. energy: -0.002 local terms energy: -153.730947 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -28.677 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -23.013 tors. eta vs tors. theta energy: -48.387 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: 7, replica: 6 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -521.110955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.110955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.693317 (E_RNA) where: Base-Base interactions energy: -390.934 where: short stacking energy: -144.291 Base-Backbone interact. energy: 0.323 local terms energy: -132.163296 where: bonds (distance) C4'-P energy: -22.330 bonds (distance) P-C4' energy: -24.711 flat angles C4'-P-C4' energy: -31.308 flat angles P-C4'-P energy: -16.462 tors. eta vs tors. theta energy: -37.352 Dist. restrs. and SS energy: 1.582 (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: 278 Temperature: 1.250000 Total energy: -508.765031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.765031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.916288 (E_RNA) where: Base-Base interactions energy: -384.038 where: short stacking energy: -138.217 Base-Backbone interact. energy: 1.017 local terms energy: -126.895156 where: bonds (distance) C4'-P energy: -18.580 bonds (distance) P-C4' energy: -21.442 flat angles C4'-P-C4' energy: -22.828 flat angles P-C4'-P energy: -26.084 tors. eta vs tors. theta energy: -37.961 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: 9, replica: 1 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -486.497795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.497795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.745143 (E_RNA) where: Base-Base interactions energy: -356.057 where: short stacking energy: -134.159 Base-Backbone interact. energy: -0.136 local terms energy: -132.553032 where: bonds (distance) C4'-P energy: -31.699 bonds (distance) P-C4' energy: -21.623 flat angles C4'-P-C4' energy: -22.189 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -33.389 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: 10, replica: 7 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -496.733178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.733178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.510739 (E_RNA) where: Base-Base interactions energy: -373.540 where: short stacking energy: -133.880 Base-Backbone interact. energy: -0.564 local terms energy: -123.406722 where: bonds (distance) C4'-P energy: -20.029 bonds (distance) P-C4' energy: -27.894 flat angles C4'-P-C4' energy: -21.635 flat angles P-C4'-P energy: -15.916 tors. eta vs tors. theta energy: -37.932 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: 1, replica: 8 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -595.441417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.441417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.732504 (E_RNA) where: Base-Base interactions energy: -434.855 where: short stacking energy: -162.619 Base-Backbone interact. energy: -0.018 local terms energy: -161.949880 where: bonds (distance) C4'-P energy: -27.130 bonds (distance) P-C4' energy: -30.007 flat angles C4'-P-C4' energy: -33.862 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: -50.331 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.091 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -594.517257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.517257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.695674 (E_RNA) where: Base-Base interactions energy: -441.043 where: short stacking energy: -166.438 Base-Backbone interact. energy: -0.157 local terms energy: -153.495446 where: bonds (distance) C4'-P energy: -29.012 bonds (distance) P-C4' energy: -24.824 flat angles C4'-P-C4' energy: -25.197 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: -50.900 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -585.898664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.898664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.175507 (E_RNA) where: Base-Base interactions energy: -427.518 where: short stacking energy: -161.764 Base-Backbone interact. energy: -0.007 local terms energy: -158.650646 where: bonds (distance) C4'-P energy: -27.662 bonds (distance) P-C4' energy: -26.222 flat angles C4'-P-C4' energy: -32.561 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -49.103 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: 2 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -583.551960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.551960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.070699 (E_RNA) where: Base-Base interactions energy: -428.963 where: short stacking energy: -167.361 Base-Backbone interact. energy: -0.003 local terms energy: -155.104942 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -29.519 flat angles P-C4'-P energy: -25.337 tors. eta vs tors. theta energy: -51.214 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: 10 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -551.168018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.168018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.184510 (E_RNA) where: Base-Base interactions energy: -400.234 where: short stacking energy: -148.233 Base-Backbone interact. energy: 1.013 local terms energy: -152.964136 where: bonds (distance) C4'-P energy: -23.267 bonds (distance) P-C4' energy: -33.506 flat angles C4'-P-C4' energy: -33.717 flat angles P-C4'-P energy: -18.423 tors. eta vs tors. theta energy: -44.051 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -562.966613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.966613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.537650 (E_RNA) where: Base-Base interactions energy: -417.736 where: short stacking energy: -156.244 Base-Backbone interact. energy: -0.001 local terms energy: -145.800780 where: bonds (distance) C4'-P energy: -22.858 bonds (distance) P-C4' energy: -21.661 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -48.269 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -503.047772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.047772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.199473 (E_RNA) where: Base-Base interactions energy: -373.176 where: short stacking energy: -132.456 Base-Backbone interact. energy: -0.215 local terms energy: -131.545586 where: bonds (distance) C4'-P energy: -18.920 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -27.517 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -36.450 Dist. restrs. and SS energy: 1.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.738 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -497.475043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.475043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.963246 (E_RNA) where: Base-Base interactions energy: -368.211 where: short stacking energy: -138.127 Base-Backbone interact. energy: -0.134 local terms energy: -130.617960 where: bonds (distance) C4'-P energy: -16.746 bonds (distance) P-C4' energy: -28.059 flat angles C4'-P-C4' energy: -28.510 flat angles P-C4'-P energy: -18.765 tors. eta vs tors. theta energy: -38.538 Dist. restrs. and SS energy: 1.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -496.596275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.596275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.340852 (E_RNA) where: Base-Base interactions energy: -363.140 where: short stacking energy: -136.674 Base-Backbone interact. energy: -0.681 local terms energy: -134.520273 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -28.264 flat angles C4'-P-C4' energy: -32.254 flat angles P-C4'-P energy: -14.091 tors. eta vs tors. theta energy: -35.963 Dist. restrs. and SS energy: 1.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -497.984434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.984434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.438623 (E_RNA) where: Base-Base interactions energy: -359.246 where: short stacking energy: -131.129 Base-Backbone interact. energy: 2.792 local terms energy: -144.984639 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -32.191 flat angles C4'-P-C4' energy: -27.782 flat angles P-C4'-P energy: -24.051 tors. eta vs tors. theta energy: -40.291 Dist. restrs. and SS energy: 3.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -606.998486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.998486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.181157 (E_RNA) where: Base-Base interactions energy: -446.079 where: short stacking energy: -172.081 Base-Backbone interact. energy: -0.129 local terms energy: -160.973386 where: bonds (distance) C4'-P energy: -22.142 bonds (distance) P-C4' energy: -27.821 flat angles C4'-P-C4' energy: -33.885 flat angles P-C4'-P energy: -26.306 tors. eta vs tors. theta energy: -50.819 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -586.853217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.853217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.152186 (E_RNA) where: Base-Base interactions energy: -433.052 where: short stacking energy: -167.623 Base-Backbone interact. energy: -0.007 local terms energy: -154.094113 where: bonds (distance) C4'-P energy: -27.936 bonds (distance) P-C4' energy: -27.609 flat angles C4'-P-C4' energy: -29.468 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -48.104 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: 3, replica: 3 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -599.643308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.643308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.807039 (E_RNA) where: Base-Base interactions energy: -432.072 where: short stacking energy: -164.946 Base-Backbone interact. energy: -0.002 local terms energy: -167.733030 where: bonds (distance) C4'-P energy: -30.127 bonds (distance) P-C4' energy: -31.907 flat angles C4'-P-C4' energy: -34.011 flat angles P-C4'-P energy: -24.457 tors. eta vs tors. theta energy: -47.231 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: 2 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -585.142698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.142698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.660109 (E_RNA) where: Base-Base interactions energy: -435.747 where: short stacking energy: -167.648 Base-Backbone interact. energy: -0.002 local terms energy: -149.911431 where: bonds (distance) C4'-P energy: -26.355 bonds (distance) P-C4' energy: -23.817 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: -48.930 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -578.082266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.082266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.626118 (E_RNA) where: Base-Base interactions energy: -417.710 where: short stacking energy: -160.270 Base-Backbone interact. energy: -0.269 local terms energy: -160.646254 where: bonds (distance) C4'-P energy: -27.727 bonds (distance) P-C4' energy: -31.133 flat angles C4'-P-C4' energy: -33.482 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -46.986 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -543.695558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.695558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.212780 (E_RNA) where: Base-Base interactions energy: -400.167 where: short stacking energy: -151.653 Base-Backbone interact. energy: 1.082 local terms energy: -145.127464 where: bonds (distance) C4'-P energy: -27.631 bonds (distance) P-C4' energy: -23.393 flat angles C4'-P-C4' energy: -27.158 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -42.899 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -506.372330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.372330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.559904 (E_RNA) where: Base-Base interactions energy: -381.707 where: short stacking energy: -143.756 Base-Backbone interact. energy: -0.112 local terms energy: -125.740682 where: bonds (distance) C4'-P energy: -23.531 bonds (distance) P-C4' energy: -21.002 flat angles C4'-P-C4' energy: -30.650 flat angles P-C4'-P energy: -14.187 tors. eta vs tors. theta energy: -36.370 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: 8, replica: 6 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -517.805905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.805905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.343929 (E_RNA) where: Base-Base interactions energy: -387.011 where: short stacking energy: -138.525 Base-Backbone interact. energy: 0.728 local terms energy: -133.416890 where: bonds (distance) C4'-P energy: -18.779 bonds (distance) P-C4' energy: -21.381 flat angles C4'-P-C4' energy: -29.442 flat angles P-C4'-P energy: -25.125 tors. eta vs tors. theta energy: -38.690 Dist. restrs. and SS energy: 1.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -482.296385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.296385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.464712 (E_RNA) where: Base-Base interactions energy: -346.088 where: short stacking energy: -125.028 Base-Backbone interact. energy: -0.123 local terms energy: -139.253342 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -27.686 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -19.952 tors. eta vs tors. theta energy: -37.593 Dist. restrs. and SS energy: 3.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -488.035812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.035812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.971739 (E_RNA) where: Base-Base interactions energy: -361.151 where: short stacking energy: -127.068 Base-Backbone interact. energy: 0.713 local terms energy: -131.534165 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -25.527 flat angles C4'-P-C4' energy: -26.392 flat angles P-C4'-P energy: -16.465 tors. eta vs tors. theta energy: -36.973 Dist. restrs. and SS energy: 3.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -602.113376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.113376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.300796 (E_RNA) where: Base-Base interactions energy: -430.914 where: short stacking energy: -164.005 Base-Backbone interact. energy: -0.001 local terms energy: -171.386231 where: bonds (distance) C4'-P energy: -26.345 bonds (distance) P-C4' energy: -30.695 flat angles C4'-P-C4' energy: -33.670 flat angles P-C4'-P energy: -27.903 tors. eta vs tors. theta energy: -52.773 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -603.479301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.479301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.846357 (E_RNA) where: Base-Base interactions energy: -433.296 where: short stacking energy: -165.110 Base-Backbone interact. energy: -0.940 local terms energy: -169.611049 where: bonds (distance) C4'-P energy: -27.172 bonds (distance) P-C4' energy: -29.717 flat angles C4'-P-C4' energy: -36.150 flat angles P-C4'-P energy: -24.577 tors. eta vs tors. theta energy: -51.995 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: 8 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -584.668208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.668208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.931215 (E_RNA) where: Base-Base interactions energy: -425.653 where: short stacking energy: -158.396 Base-Backbone interact. energy: -0.163 local terms energy: -159.115142 where: bonds (distance) C4'-P energy: -22.754 bonds (distance) P-C4' energy: -29.984 flat angles C4'-P-C4' energy: -33.327 flat angles P-C4'-P energy: -24.758 tors. eta vs tors. theta energy: -48.292 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -577.608349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.608349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.684461 (E_RNA) where: Base-Base interactions energy: -425.718 where: short stacking energy: -157.756 Base-Backbone interact. energy: -0.009 local terms energy: -151.958174 where: bonds (distance) C4'-P energy: -22.706 bonds (distance) P-C4' energy: -20.778 flat angles C4'-P-C4' energy: -31.415 flat angles P-C4'-P energy: -27.911 tors. eta vs tors. theta energy: -49.148 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -570.522669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.522669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.691552 (E_RNA) where: Base-Base interactions energy: -423.158 where: short stacking energy: -159.091 Base-Backbone interact. energy: -0.036 local terms energy: -147.497059 where: bonds (distance) C4'-P energy: -17.987 bonds (distance) P-C4' energy: -27.679 flat angles C4'-P-C4' energy: -33.410 flat angles P-C4'-P energy: -18.620 tors. eta vs tors. theta energy: -49.801 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -540.075720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.075720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.922148 (E_RNA) where: Base-Base interactions energy: -410.329 where: short stacking energy: -147.379 Base-Backbone interact. energy: -0.003 local terms energy: -130.590261 where: bonds (distance) C4'-P energy: -20.064 bonds (distance) P-C4' energy: -24.426 flat angles C4'-P-C4' energy: -31.037 flat angles P-C4'-P energy: -11.325 tors. eta vs tors. theta energy: -43.737 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -526.872649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.872649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.664072 (E_RNA) where: Base-Base interactions energy: -391.556 where: short stacking energy: -139.412 Base-Backbone interact. energy: 0.249 local terms energy: -136.357061 where: bonds (distance) C4'-P energy: -26.039 bonds (distance) P-C4' energy: -23.433 flat angles C4'-P-C4' energy: -26.618 flat angles P-C4'-P energy: -22.307 tors. eta vs tors. theta energy: -37.960 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: 6 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -509.536251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.536251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.551575 (E_RNA) where: Base-Base interactions energy: -390.112 where: short stacking energy: -138.452 Base-Backbone interact. energy: 0.303 local terms energy: -125.231307 where: bonds (distance) C4'-P energy: -18.259 bonds (distance) P-C4' energy: -22.405 flat angles C4'-P-C4' energy: -26.151 flat angles P-C4'-P energy: -21.429 tors. eta vs tors. theta energy: -36.988 Dist. restrs. and SS energy: 3.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.489 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -502.230371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.230371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.220875 (E_RNA) where: Base-Base interactions energy: -384.607 where: short stacking energy: -140.240 Base-Backbone interact. energy: 0.978 local terms energy: -120.591360 where: bonds (distance) C4'-P energy: -21.110 bonds (distance) P-C4' energy: -16.372 flat angles C4'-P-C4' energy: -27.123 flat angles P-C4'-P energy: -17.610 tors. eta vs tors. theta energy: -38.376 Dist. restrs. and SS energy: 1.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -480.864435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.864435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.277366 (E_RNA) where: Base-Base interactions energy: -365.826 where: short stacking energy: -135.141 Base-Backbone interact. energy: -0.057 local terms energy: -115.621188 where: bonds (distance) C4'-P energy: -21.633 bonds (distance) P-C4' energy: -21.880 flat angles C4'-P-C4' energy: -27.295 flat angles P-C4'-P energy: -9.502 tors. eta vs tors. theta energy: -35.311 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -604.223382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.223382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.475019 (E_RNA) where: Base-Base interactions energy: -442.511 where: short stacking energy: -167.249 Base-Backbone interact. energy: -0.284 local terms energy: -161.679588 where: bonds (distance) C4'-P energy: -30.867 bonds (distance) P-C4' energy: -24.177 flat angles C4'-P-C4' energy: -33.106 flat angles P-C4'-P energy: -23.373 tors. eta vs tors. theta energy: -50.157 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: 4 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -600.836012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.836012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.048872 (E_RNA) where: Base-Base interactions energy: -437.497 where: short stacking energy: -166.973 Base-Backbone interact. energy: -0.122 local terms energy: -163.429147 where: bonds (distance) C4'-P energy: -26.878 bonds (distance) P-C4' energy: -26.953 flat angles C4'-P-C4' energy: -35.248 flat angles P-C4'-P energy: -24.142 tors. eta vs tors. theta energy: -50.208 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: 8 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -587.829257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.829257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.113638 (E_RNA) where: Base-Base interactions energy: -429.698 where: short stacking energy: -168.627 Base-Backbone interact. energy: -0.291 local terms energy: -159.713759 where: bonds (distance) C4'-P energy: -31.439 bonds (distance) P-C4' energy: -25.158 flat angles C4'-P-C4' energy: -27.942 flat angles P-C4'-P energy: -24.837 tors. eta vs tors. theta energy: -50.339 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.590 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -574.943765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.943765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.064410 (E_RNA) where: Base-Base interactions energy: -428.323 where: short stacking energy: -161.164 Base-Backbone interact. energy: -0.004 local terms energy: -146.737685 where: bonds (distance) C4'-P energy: -25.209 bonds (distance) P-C4' energy: -22.355 flat angles C4'-P-C4' energy: -27.138 flat angles P-C4'-P energy: -22.763 tors. eta vs tors. theta energy: -49.273 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -576.540167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.540167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.079613 (E_RNA) where: Base-Base interactions energy: -421.775 where: short stacking energy: -159.690 Base-Backbone interact. energy: -0.003 local terms energy: -155.301535 where: bonds (distance) C4'-P energy: -25.139 bonds (distance) P-C4' energy: -27.333 flat angles C4'-P-C4' energy: -32.008 flat angles P-C4'-P energy: -20.923 tors. eta vs tors. theta energy: -49.899 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -534.158772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.158772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.572367 (E_RNA) where: Base-Base interactions energy: -402.891 where: short stacking energy: -148.324 Base-Backbone interact. energy: 3.108 local terms energy: -134.790176 where: bonds (distance) C4'-P energy: -19.755 bonds (distance) P-C4' energy: -28.001 flat angles C4'-P-C4' energy: -28.835 flat angles P-C4'-P energy: -19.604 tors. eta vs tors. theta energy: -38.595 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -525.324958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.324958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.230421 (E_RNA) where: Base-Base interactions energy: -396.343 where: short stacking energy: -141.850 Base-Backbone interact. energy: 0.157 local terms energy: -130.045054 where: bonds (distance) C4'-P energy: -20.288 bonds (distance) P-C4' energy: -29.083 flat angles C4'-P-C4' energy: -24.421 flat angles P-C4'-P energy: -20.858 tors. eta vs tors. theta energy: -35.395 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -509.221155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.221155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.811811 (E_RNA) where: Base-Base interactions energy: -385.048 where: short stacking energy: -140.199 Base-Backbone interact. energy: 0.228 local terms energy: -127.268172 where: bonds (distance) C4'-P energy: -10.353 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -29.979 flat angles P-C4'-P energy: -22.788 tors. eta vs tors. theta energy: -39.385 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.276 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -488.874524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.874524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.394040 (E_RNA) where: Base-Base interactions energy: -370.351 where: short stacking energy: -133.079 Base-Backbone interact. energy: 0.476 local terms energy: -125.127343 where: bonds (distance) C4'-P energy: -17.203 bonds (distance) P-C4' energy: -24.612 flat angles C4'-P-C4' energy: -24.964 flat angles P-C4'-P energy: -23.409 tors. eta vs tors. theta energy: -34.940 Dist. restrs. and SS energy: 4.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.609 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -494.273940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.273940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.286047 (E_RNA) where: Base-Base interactions energy: -376.961 where: short stacking energy: -133.487 Base-Backbone interact. energy: 3.936 local terms energy: -124.261023 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -14.735 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -15.942 tors. eta vs tors. theta energy: -35.978 Dist. restrs. and SS energy: 3.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -606.288036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.288036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.580181 (E_RNA) where: Base-Base interactions energy: -440.711 where: short stacking energy: -163.856 Base-Backbone interact. energy: -0.003 local terms energy: -165.866702 where: bonds (distance) C4'-P energy: -31.268 bonds (distance) P-C4' energy: -32.817 flat angles C4'-P-C4' energy: -32.316 flat angles P-C4'-P energy: -20.502 tors. eta vs tors. theta energy: -48.964 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: 8 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -605.419462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.419462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.627196 (E_RNA) where: Base-Base interactions energy: -435.198 where: short stacking energy: -166.113 Base-Backbone interact. energy: 0.068 local terms energy: -170.925617 where: bonds (distance) C4'-P energy: -29.764 bonds (distance) P-C4' energy: -31.263 flat angles C4'-P-C4' energy: -32.868 flat angles P-C4'-P energy: -26.924 tors. eta vs tors. theta energy: -50.106 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.428 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -590.997926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.997926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.126092 (E_RNA) where: Base-Base interactions energy: -436.669 where: short stacking energy: -160.465 Base-Backbone interact. energy: -0.000 local terms energy: -155.179554 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -24.797 flat angles C4'-P-C4' energy: -29.656 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -51.355 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.723 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -582.216141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.216141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.909804 (E_RNA) where: Base-Base interactions energy: -429.917 where: short stacking energy: -159.463 Base-Backbone interact. energy: -0.015 local terms energy: -152.978118 where: bonds (distance) C4'-P energy: -20.958 bonds (distance) P-C4' energy: -26.979 flat angles C4'-P-C4' energy: -31.568 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -51.736 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: 5, replica: 2 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -578.437665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.437665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.163858 (E_RNA) where: Base-Base interactions energy: -430.386 where: short stacking energy: -164.901 Base-Backbone interact. energy: -0.243 local terms energy: -148.534744 where: bonds (distance) C4'-P energy: -25.590 bonds (distance) P-C4' energy: -20.054 flat angles C4'-P-C4' energy: -30.171 flat angles P-C4'-P energy: -21.722 tors. eta vs tors. theta energy: -50.997 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -524.112574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.112574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.492898 (E_RNA) where: Base-Base interactions energy: -385.089 where: short stacking energy: -149.459 Base-Backbone interact. energy: -0.318 local terms energy: -140.085873 where: bonds (distance) C4'-P energy: -28.156 bonds (distance) P-C4' energy: -25.209 flat angles C4'-P-C4' energy: -32.415 flat angles P-C4'-P energy: -17.320 tors. eta vs tors. theta energy: -36.985 Dist. restrs. and SS energy: 1.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -553.490503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.490503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.810911 (E_RNA) where: Base-Base interactions energy: -411.917 where: short stacking energy: -152.286 Base-Backbone interact. energy: 4.386 local terms energy: -146.279867 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -26.932 flat angles C4'-P-C4' energy: -30.756 flat angles P-C4'-P energy: -21.889 tors. eta vs tors. theta energy: -41.247 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -512.991521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.991521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.188126 (E_RNA) where: Base-Base interactions energy: -382.005 where: short stacking energy: -140.158 Base-Backbone interact. energy: 0.791 local terms energy: -138.358625 where: bonds (distance) C4'-P energy: -26.418 bonds (distance) P-C4' energy: -29.152 flat angles C4'-P-C4' energy: -25.475 flat angles P-C4'-P energy: -18.238 tors. eta vs tors. theta energy: -39.076 Dist. restrs. and SS energy: 2.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.384 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -489.961833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.961833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.947880 (E_RNA) where: Base-Base interactions energy: -375.975 where: short stacking energy: -138.624 Base-Backbone interact. energy: -0.085 local terms energy: -120.548330 where: bonds (distance) C4'-P energy: -14.123 bonds (distance) P-C4' energy: -25.915 flat angles C4'-P-C4' energy: -24.588 flat angles P-C4'-P energy: -19.427 tors. eta vs tors. theta energy: -36.495 Dist. restrs. and SS energy: 4.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.661 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -488.565692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.565692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.741714 (E_RNA) where: Base-Base interactions energy: -369.570 where: short stacking energy: -133.733 Base-Backbone interact. energy: -0.401 local terms energy: -120.769975 where: bonds (distance) C4'-P energy: -17.178 bonds (distance) P-C4' energy: -21.403 flat angles C4'-P-C4' energy: -26.718 flat angles P-C4'-P energy: -18.359 tors. eta vs tors. theta energy: -37.112 Dist. restrs. and SS energy: 2.176 (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: 8 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -598.949726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.949726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.159453 (E_RNA) where: Base-Base interactions energy: -433.560 where: short stacking energy: -166.354 Base-Backbone interact. energy: -0.001 local terms energy: -168.288928 where: bonds (distance) C4'-P energy: -27.132 bonds (distance) P-C4' energy: -33.579 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -26.496 tors. eta vs tors. theta energy: -48.814 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.691 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -596.654606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.654606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.017985 (E_RNA) where: Base-Base interactions energy: -434.287 where: short stacking energy: -158.266 Base-Backbone interact. energy: -0.003 local terms energy: -162.728134 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -26.286 flat angles C4'-P-C4' energy: -31.771 flat angles P-C4'-P energy: -26.311 tors. eta vs tors. theta energy: -50.195 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -589.809359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.809359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.893030 (E_RNA) where: Base-Base interactions energy: -428.753 where: short stacking energy: -163.306 Base-Backbone interact. energy: -0.001 local terms energy: -161.138805 where: bonds (distance) C4'-P energy: -24.822 bonds (distance) P-C4' energy: -27.774 flat angles C4'-P-C4' energy: -33.272 flat angles P-C4'-P energy: -25.336 tors. eta vs tors. theta energy: -49.935 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: 4 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -575.776297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.776297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.262310 (E_RNA) where: Base-Base interactions energy: -419.398 where: short stacking energy: -157.828 Base-Backbone interact. energy: -0.004 local terms energy: -156.859717 where: bonds (distance) C4'-P energy: -23.729 bonds (distance) P-C4' energy: -31.597 flat angles C4'-P-C4' energy: -28.135 flat angles P-C4'-P energy: -22.774 tors. eta vs tors. theta energy: -50.625 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -567.709785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.709785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.107286 (E_RNA) where: Base-Base interactions energy: -419.774 where: short stacking energy: -159.096 Base-Backbone interact. energy: -0.010 local terms energy: -148.600247 where: bonds (distance) C4'-P energy: -22.240 bonds (distance) P-C4' energy: -26.220 flat angles C4'-P-C4' energy: -30.511 flat angles P-C4'-P energy: -21.091 tors. eta vs tors. theta energy: -48.537 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -546.570492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.570492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.772381 (E_RNA) where: Base-Base interactions energy: -409.863 where: short stacking energy: -153.537 Base-Backbone interact. energy: -0.458 local terms energy: -136.451783 where: bonds (distance) C4'-P energy: -21.453 bonds (distance) P-C4' energy: -24.344 flat angles C4'-P-C4' energy: -30.647 flat angles P-C4'-P energy: -21.430 tors. eta vs tors. theta energy: -38.578 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: 7, replica: 6 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -523.252082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.252082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.096543 (E_RNA) where: Base-Base interactions energy: -393.913 where: short stacking energy: -142.541 Base-Backbone interact. energy: -0.128 local terms energy: -130.825595 where: bonds (distance) C4'-P energy: -15.790 bonds (distance) P-C4' energy: -22.744 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -21.964 tors. eta vs tors. theta energy: -39.408 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.769 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -524.547594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.547594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.887138 (E_RNA) where: Base-Base interactions energy: -394.423 where: short stacking energy: -142.494 Base-Backbone interact. energy: 2.292 local terms energy: -132.756475 where: bonds (distance) C4'-P energy: -23.319 bonds (distance) P-C4' energy: -24.397 flat angles C4'-P-C4' energy: -27.583 flat angles P-C4'-P energy: -18.231 tors. eta vs tors. theta energy: -39.225 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: 9 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -495.061632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.061632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.559050 (E_RNA) where: Base-Base interactions energy: -375.941 where: short stacking energy: -135.301 Base-Backbone interact. energy: -0.459 local terms energy: -123.999453 where: bonds (distance) C4'-P energy: -19.507 bonds (distance) P-C4' energy: -22.314 flat angles C4'-P-C4' energy: -31.269 flat angles P-C4'-P energy: -15.880 tors. eta vs tors. theta energy: -35.029 Dist. restrs. and SS energy: 3.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.841 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -499.373012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.373012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.911321 (E_RNA) where: Base-Base interactions energy: -367.261 where: short stacking energy: -139.388 Base-Backbone interact. energy: -0.225 local terms energy: -135.426049 where: bonds (distance) C4'-P energy: -21.500 bonds (distance) P-C4' energy: -30.165 flat angles C4'-P-C4' energy: -26.278 flat angles P-C4'-P energy: -18.561 tors. eta vs tors. theta energy: -38.922 Dist. restrs. and SS energy: 3.538 (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: 8 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -600.113409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.113409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.539789 (E_RNA) where: Base-Base interactions energy: -442.991 where: short stacking energy: -165.470 Base-Backbone interact. energy: -0.046 local terms energy: -157.769423 where: bonds (distance) C4'-P energy: -26.209 bonds (distance) P-C4' energy: -27.655 flat angles C4'-P-C4' energy: -32.123 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: -49.883 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -591.939443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.939443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.258228 (E_RNA) where: Base-Base interactions energy: -439.071 where: short stacking energy: -169.089 Base-Backbone interact. energy: -0.041 local terms energy: -153.145597 where: bonds (distance) C4'-P energy: -20.848 bonds (distance) P-C4' energy: -24.447 flat angles C4'-P-C4' energy: -32.758 flat angles P-C4'-P energy: -24.973 tors. eta vs tors. theta energy: -50.119 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: 3, replica: 3 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -596.412162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.412162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.524474 (E_RNA) where: Base-Base interactions energy: -429.701 where: short stacking energy: -161.340 Base-Backbone interact. energy: -0.002 local terms energy: -166.821605 where: bonds (distance) C4'-P energy: -30.897 bonds (distance) P-C4' energy: -26.940 flat angles C4'-P-C4' energy: -33.907 flat angles P-C4'-P energy: -24.126 tors. eta vs tors. theta energy: -50.951 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: 4 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -580.610257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.610257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.899500 (E_RNA) where: Base-Base interactions energy: -429.794 where: short stacking energy: -167.758 Base-Backbone interact. energy: -0.001 local terms energy: -151.103943 where: bonds (distance) C4'-P energy: -25.971 bonds (distance) P-C4' energy: -24.866 flat angles C4'-P-C4' energy: -31.610 flat angles P-C4'-P energy: -21.246 tors. eta vs tors. theta energy: -47.410 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: 5, replica: 2 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -573.288317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.288317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.620782 (E_RNA) where: Base-Base interactions energy: -419.859 where: short stacking energy: -163.770 Base-Backbone interact. energy: -0.043 local terms energy: -153.718859 where: bonds (distance) C4'-P energy: -22.092 bonds (distance) P-C4' energy: -23.281 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -26.444 tors. eta vs tors. theta energy: -51.610 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -550.111885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.111885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.360320 (E_RNA) where: Base-Base interactions energy: -401.520 where: short stacking energy: -150.084 Base-Backbone interact. energy: 1.212 local terms energy: -150.435421 where: bonds (distance) C4'-P energy: -27.473 bonds (distance) P-C4' energy: -23.398 flat angles C4'-P-C4' energy: -33.456 flat angles P-C4'-P energy: -25.013 tors. eta vs tors. theta energy: -41.095 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -521.031483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.031483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.873109 (E_RNA) where: Base-Base interactions energy: -389.551 where: short stacking energy: -139.698 Base-Backbone interact. energy: -0.583 local terms energy: -135.739789 where: bonds (distance) C4'-P energy: -26.037 bonds (distance) P-C4' energy: -23.382 flat angles C4'-P-C4' energy: -25.281 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -39.501 Dist. restrs. and SS energy: 4.842 (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: 9 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -509.410827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.410827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.457177 (E_RNA) where: Base-Base interactions energy: -377.489 where: short stacking energy: -142.776 Base-Backbone interact. energy: 3.755 local terms energy: -139.885674 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -32.158 flat angles C4'-P-C4' energy: -26.631 flat angles P-C4'-P energy: -20.522 tors. eta vs tors. theta energy: -36.149 Dist. restrs. and SS energy: 3.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.162 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -530.871276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.871276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.101565 (E_RNA) where: Base-Base interactions energy: -393.970 where: short stacking energy: -146.824 Base-Backbone interact. energy: -0.126 local terms energy: -137.005950 where: bonds (distance) C4'-P energy: -23.331 bonds (distance) P-C4' energy: -21.523 flat angles C4'-P-C4' energy: -24.152 flat angles P-C4'-P energy: -25.760 tors. eta vs tors. theta energy: -42.241 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: 10, replica: 7 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -481.558073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.558073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.186250 (E_RNA) where: Base-Base interactions energy: -357.807 where: short stacking energy: -127.770 Base-Backbone interact. energy: -0.257 local terms energy: -126.122793 where: bonds (distance) C4'-P energy: -25.770 bonds (distance) P-C4' energy: -19.636 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -13.591 tors. eta vs tors. theta energy: -37.298 Dist. restrs. and SS energy: 2.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -598.601125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.601125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.927704 (E_RNA) where: Base-Base interactions energy: -428.390 where: short stacking energy: -156.924 Base-Backbone interact. energy: -0.000 local terms energy: -170.537541 where: bonds (distance) C4'-P energy: -26.017 bonds (distance) P-C4' energy: -32.464 flat angles C4'-P-C4' energy: -34.164 flat angles P-C4'-P energy: -28.028 tors. eta vs tors. theta energy: -49.864 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: 8 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -591.974962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.974962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.271163 (E_RNA) where: Base-Base interactions energy: -434.813 where: short stacking energy: -164.742 Base-Backbone interact. energy: -0.001 local terms energy: -158.975120 where: bonds (distance) C4'-P energy: -20.208 bonds (distance) P-C4' energy: -26.724 flat angles C4'-P-C4' energy: -36.601 flat angles P-C4'-P energy: -24.857 tors. eta vs tors. theta energy: -50.586 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.518 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -595.515758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.515758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.932975 (E_RNA) where: Base-Base interactions energy: -437.799 where: short stacking energy: -168.039 Base-Backbone interact. energy: -0.001 local terms energy: -158.133555 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -29.525 flat angles C4'-P-C4' energy: -32.653 flat angles P-C4'-P energy: -21.363 tors. eta vs tors. theta energy: -49.588 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -579.707935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.707935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.960013 (E_RNA) where: Base-Base interactions energy: -417.172 where: short stacking energy: -163.357 Base-Backbone interact. energy: -0.000 local terms energy: -162.787189 where: bonds (distance) C4'-P energy: -27.407 bonds (distance) P-C4' energy: -27.142 flat angles C4'-P-C4' energy: -38.216 flat angles P-C4'-P energy: -21.207 tors. eta vs tors. theta energy: -48.815 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -545.257209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.257209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.486958 (E_RNA) where: Base-Base interactions energy: -402.944 where: short stacking energy: -147.908 Base-Backbone interact. energy: -0.701 local terms energy: -145.085862 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -29.240 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: -38.223 Dist. restrs. and SS energy: 2.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.244 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -567.874492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.874492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.169480 (E_RNA) where: Base-Base interactions energy: -427.447 where: short stacking energy: -161.049 Base-Backbone interact. energy: -0.003 local terms energy: -143.103279 where: bonds (distance) C4'-P energy: -28.048 bonds (distance) P-C4' energy: -16.901 flat angles C4'-P-C4' energy: -27.806 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: -48.072 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.383 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -519.345742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.345742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.876126 (E_RNA) where: Base-Base interactions energy: -395.325 where: short stacking energy: -141.304 Base-Backbone interact. energy: -0.415 local terms energy: -126.576263 where: bonds (distance) C4'-P energy: -18.711 bonds (distance) P-C4' energy: -13.022 flat angles C4'-P-C4' energy: -31.241 flat angles P-C4'-P energy: -25.828 tors. eta vs tors. theta energy: -37.774 Dist. restrs. and SS energy: 1.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.440 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -512.917454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.917454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.484802 (E_RNA) where: Base-Base interactions energy: -367.537 where: short stacking energy: -135.212 Base-Backbone interact. energy: -0.908 local terms energy: -148.039313 where: bonds (distance) C4'-P energy: -28.045 bonds (distance) P-C4' energy: -28.708 flat angles C4'-P-C4' energy: -29.424 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -40.341 Dist. restrs. and SS energy: 3.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -521.742395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.742395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.797387 (E_RNA) where: Base-Base interactions energy: -391.747 where: short stacking energy: -145.442 Base-Backbone interact. energy: 3.462 local terms energy: -134.714454 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -26.167 flat angles C4'-P-C4' energy: -28.536 flat angles P-C4'-P energy: -17.178 tors. eta vs tors. theta energy: -38.194 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -472.264822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.264822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.644156 (E_RNA) where: Base-Base interactions energy: -339.979 where: short stacking energy: -132.245 Base-Backbone interact. energy: 1.951 local terms energy: -138.204982 where: bonds (distance) C4'-P energy: -26.660 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -19.147 tors. eta vs tors. theta energy: -35.616 Dist. restrs. and SS energy: 3.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.589 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -597.023471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.023471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.086724 (E_RNA) where: Base-Base interactions energy: -437.715 where: short stacking energy: -165.731 Base-Backbone interact. energy: -0.001 local terms energy: -159.370709 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -23.310 flat angles C4'-P-C4' energy: -32.311 flat angles P-C4'-P energy: -27.878 tors. eta vs tors. theta energy: -50.428 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: 8 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -596.469670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.469670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.614828 (E_RNA) where: Base-Base interactions energy: -429.752 where: short stacking energy: -164.087 Base-Backbone interact. energy: -0.127 local terms energy: -166.735624 where: bonds (distance) C4'-P energy: -27.310 bonds (distance) P-C4' energy: -33.145 flat angles C4'-P-C4' energy: -32.733 flat angles P-C4'-P energy: -22.566 tors. eta vs tors. theta energy: -50.981 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -583.542294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.542294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.734415 (E_RNA) where: Base-Base interactions energy: -429.896 where: short stacking energy: -163.099 Base-Backbone interact. energy: -0.002 local terms energy: -153.836311 where: bonds (distance) C4'-P energy: -25.882 bonds (distance) P-C4' energy: -29.773 flat angles C4'-P-C4' energy: -27.749 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -48.812 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -586.445593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.445593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.750357 (E_RNA) where: Base-Base interactions energy: -430.058 where: short stacking energy: -163.855 Base-Backbone interact. energy: -0.000 local terms energy: -156.692392 where: bonds (distance) C4'-P energy: -18.928 bonds (distance) P-C4' energy: -28.651 flat angles C4'-P-C4' energy: -32.766 flat angles P-C4'-P energy: -24.849 tors. eta vs tors. theta energy: -51.498 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: 6 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -546.462283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.462283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.647497 (E_RNA) where: Base-Base interactions energy: -417.467 where: short stacking energy: -155.248 Base-Backbone interact. energy: -1.046 local terms energy: -128.134472 where: bonds (distance) C4'-P energy: -22.284 bonds (distance) P-C4' energy: -22.944 flat angles C4'-P-C4' energy: -26.527 flat angles P-C4'-P energy: -17.512 tors. eta vs tors. theta energy: -38.868 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -575.048513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.048513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.178624 (E_RNA) where: Base-Base interactions energy: -425.666 where: short stacking energy: -159.919 Base-Backbone interact. energy: -0.006 local terms energy: -150.219440 where: bonds (distance) C4'-P energy: -22.569 bonds (distance) P-C4' energy: -28.015 flat angles C4'-P-C4' energy: -28.048 flat angles P-C4'-P energy: -23.205 tors. eta vs tors. theta energy: -48.382 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.713 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -518.973632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.973632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.907692 (E_RNA) where: Base-Base interactions energy: -390.827 where: short stacking energy: -144.789 Base-Backbone interact. energy: 2.046 local terms energy: -131.126376 where: bonds (distance) C4'-P energy: -20.156 bonds (distance) P-C4' energy: -16.066 flat angles C4'-P-C4' energy: -29.405 flat angles P-C4'-P energy: -25.887 tors. eta vs tors. theta energy: -39.612 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -538.713282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.713282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.434937 (E_RNA) where: Base-Base interactions energy: -395.487 where: short stacking energy: -147.851 Base-Backbone interact. energy: 1.316 local terms energy: -145.263800 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -27.559 flat angles C4'-P-C4' energy: -32.241 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -43.066 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -486.946036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.946036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.878200 (E_RNA) where: Base-Base interactions energy: -365.982 where: short stacking energy: -132.866 Base-Backbone interact. energy: 2.666 local terms energy: -125.562043 where: bonds (distance) C4'-P energy: -27.647 bonds (distance) P-C4' energy: -20.503 flat angles C4'-P-C4' energy: -21.276 flat angles P-C4'-P energy: -19.321 tors. eta vs tors. theta energy: -36.816 Dist. restrs. and SS energy: 1.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -467.202126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.202126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.181372 (E_RNA) where: Base-Base interactions energy: -349.377 where: short stacking energy: -125.164 Base-Backbone interact. energy: -0.778 local terms energy: -122.026012 where: bonds (distance) C4'-P energy: -17.904 bonds (distance) P-C4' energy: -19.777 flat angles C4'-P-C4' energy: -31.058 flat angles P-C4'-P energy: -16.400 tors. eta vs tors. theta energy: -36.887 Dist. restrs. and SS energy: 4.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -604.230437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.230437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.600046 (E_RNA) where: Base-Base interactions energy: -435.453 where: short stacking energy: -167.183 Base-Backbone interact. energy: -0.004 local terms energy: -169.142510 where: bonds (distance) C4'-P energy: -33.128 bonds (distance) P-C4' energy: -29.295 flat angles C4'-P-C4' energy: -32.800 flat angles P-C4'-P energy: -21.199 tors. eta vs tors. theta energy: -52.720 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -596.689129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.689129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.865366 (E_RNA) where: Base-Base interactions energy: -440.983 where: short stacking energy: -169.576 Base-Backbone interact. energy: -0.000 local terms energy: -155.881966 where: bonds (distance) C4'-P energy: -24.881 bonds (distance) P-C4' energy: -29.508 flat angles C4'-P-C4' energy: -29.716 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -48.802 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -599.042557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.042557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.480607 (E_RNA) where: Base-Base interactions energy: -434.946 where: short stacking energy: -162.959 Base-Backbone interact. energy: -0.000 local terms energy: -164.534002 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -30.320 flat angles C4'-P-C4' energy: -31.696 flat angles P-C4'-P energy: -25.917 tors. eta vs tors. theta energy: -51.004 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -587.156094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.156094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.254584 (E_RNA) where: Base-Base interactions energy: -423.180 where: short stacking energy: -157.279 Base-Backbone interact. energy: -0.178 local terms energy: -163.895873 where: bonds (distance) C4'-P energy: -26.019 bonds (distance) P-C4' energy: -29.885 flat angles C4'-P-C4' energy: -31.901 flat angles P-C4'-P energy: -26.823 tors. eta vs tors. theta energy: -49.268 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: 288 Temperature: 1.100000 Total energy: -571.356372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.356372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.764738 (E_RNA) where: Base-Base interactions energy: -432.052 where: short stacking energy: -160.265 Base-Backbone interact. energy: -0.292 local terms energy: -139.423713 where: bonds (distance) C4'-P energy: -26.410 bonds (distance) P-C4' energy: -20.027 flat angles C4'-P-C4' energy: -30.529 flat angles P-C4'-P energy: -14.970 tors. eta vs tors. theta energy: -47.488 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -531.778458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.778458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.784553 (E_RNA) where: Base-Base interactions energy: -389.326 where: short stacking energy: -148.333 Base-Backbone interact. energy: -1.194 local terms energy: -142.725962 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -32.271 flat angles C4'-P-C4' energy: -28.153 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: -37.773 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.462 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -546.779791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.779791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.846496 (E_RNA) where: Base-Base interactions energy: -398.891 where: short stacking energy: -143.530 Base-Backbone interact. energy: -0.404 local terms energy: -147.550866 where: bonds (distance) C4'-P energy: -20.309 bonds (distance) P-C4' energy: -33.910 flat angles C4'-P-C4' energy: -29.427 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -42.595 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: 8, replica: 9 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -511.106448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.106448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.046732 (E_RNA) where: Base-Base interactions energy: -381.469 where: short stacking energy: -142.654 Base-Backbone interact. energy: -0.149 local terms energy: -133.094197 where: bonds (distance) C4'-P energy: -28.530 bonds (distance) P-C4' energy: -21.765 flat angles C4'-P-C4' energy: -24.319 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -36.347 Dist. restrs. and SS energy: 2.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.666 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -483.215274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.215274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.517694 (E_RNA) where: Base-Base interactions energy: -354.386 where: short stacking energy: -133.706 Base-Backbone interact. energy: -1.088 local terms energy: -131.044485 where: bonds (distance) C4'-P energy: -25.391 bonds (distance) P-C4' energy: -25.480 flat angles C4'-P-C4' energy: -24.756 flat angles P-C4'-P energy: -16.127 tors. eta vs tors. theta energy: -39.290 Dist. restrs. and SS energy: 3.302 (S_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: 288 Temperature: 1.350000 Total energy: -483.538766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.538766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.868563 (E_RNA) where: Base-Base interactions energy: -362.804 where: short stacking energy: -132.319 Base-Backbone interact. energy: -0.573 local terms energy: -121.491711 where: bonds (distance) C4'-P energy: -15.209 bonds (distance) P-C4' energy: -21.926 flat angles C4'-P-C4' energy: -27.748 flat angles P-C4'-P energy: -17.052 tors. eta vs tors. theta energy: -39.557 Dist. restrs. and SS energy: 1.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -600.910059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.910059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.974742 (E_RNA) where: Base-Base interactions energy: -439.249 where: short stacking energy: -163.813 Base-Backbone interact. energy: -0.001 local terms energy: -161.730372 where: bonds (distance) C4'-P energy: -28.059 bonds (distance) P-C4' energy: -24.017 flat angles C4'-P-C4' energy: -34.187 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -50.994 Dist. restrs. and SS energy: 0.065 (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: 3 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -604.791287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.791287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.995752 (E_RNA) where: Base-Base interactions energy: -440.566 where: short stacking energy: -165.955 Base-Backbone interact. energy: -0.000 local terms energy: -164.429512 where: bonds (distance) C4'-P energy: -26.203 bonds (distance) P-C4' energy: -27.049 flat angles C4'-P-C4' energy: -33.528 flat angles P-C4'-P energy: -28.767 tors. eta vs tors. theta energy: -48.882 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: 289 Temperature: 1.000000 Total energy: -595.684853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.684853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.779698 (E_RNA) where: Base-Base interactions energy: -426.167 where: short stacking energy: -162.949 Base-Backbone interact. energy: -0.001 local terms energy: -169.611598 where: bonds (distance) C4'-P energy: -32.824 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -34.539 flat angles P-C4'-P energy: -22.838 tors. eta vs tors. theta energy: -51.449 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: 4 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -583.385972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.385972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.802662 (E_RNA) where: Base-Base interactions energy: -423.533 where: short stacking energy: -164.177 Base-Backbone interact. energy: -0.002 local terms energy: -160.267359 where: bonds (distance) C4'-P energy: -26.501 bonds (distance) P-C4' energy: -28.889 flat angles C4'-P-C4' energy: -32.557 flat angles P-C4'-P energy: -24.060 tors. eta vs tors. theta energy: -48.260 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: 2 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -574.471006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.471006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.722541 (E_RNA) where: Base-Base interactions energy: -420.568 where: short stacking energy: -157.123 Base-Backbone interact. energy: 0.280 local terms energy: -154.434612 where: bonds (distance) C4'-P energy: -22.357 bonds (distance) P-C4' energy: -32.365 flat angles C4'-P-C4' energy: -29.520 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: -47.926 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: 289 Temperature: 1.150000 Total energy: -542.622223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.622223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.767598 (E_RNA) where: Base-Base interactions energy: -410.520 where: short stacking energy: -155.187 Base-Backbone interact. energy: -0.676 local terms energy: -132.034879 where: bonds (distance) C4'-P energy: -18.871 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -31.182 flat angles P-C4'-P energy: -20.256 tors. eta vs tors. theta energy: -39.257 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -520.741343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.741343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.190220 (E_RNA) where: Base-Base interactions energy: -388.583 where: short stacking energy: -147.099 Base-Backbone interact. energy: 1.528 local terms energy: -137.074809 where: bonds (distance) C4'-P energy: -18.993 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -29.034 flat angles P-C4'-P energy: -21.212 tors. eta vs tors. theta energy: -43.810 Dist. restrs. and SS energy: 2.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.940 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -509.660166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.660166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.572527 (E_RNA) where: Base-Base interactions energy: -396.513 where: short stacking energy: -139.909 Base-Backbone interact. energy: -0.131 local terms energy: -113.965751 where: bonds (distance) C4'-P energy: -16.008 bonds (distance) P-C4' energy: -23.859 flat angles C4'-P-C4' energy: -29.792 flat angles P-C4'-P energy: -7.737 tors. eta vs tors. theta energy: -36.570 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -469.088106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.088106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.476755 (E_RNA) where: Base-Base interactions energy: -348.224 where: short stacking energy: -130.900 Base-Backbone interact. energy: -0.859 local terms energy: -123.393563 where: bonds (distance) C4'-P energy: -15.690 bonds (distance) P-C4' energy: -29.718 flat angles C4'-P-C4' energy: -24.631 flat angles P-C4'-P energy: -19.762 tors. eta vs tors. theta energy: -33.592 Dist. restrs. and SS energy: 3.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -481.524578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.524578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.827519 (E_RNA) where: Base-Base interactions energy: -345.008 where: short stacking energy: -126.271 Base-Backbone interact. energy: 1.015 local terms energy: -139.834944 where: bonds (distance) C4'-P energy: -26.291 bonds (distance) P-C4' energy: -25.464 flat angles C4'-P-C4' energy: -28.903 flat angles P-C4'-P energy: -19.058 tors. eta vs tors. theta energy: -40.119 Dist. restrs. and SS energy: 2.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -601.611206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.611206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.845050 (E_RNA) where: Base-Base interactions energy: -440.231 where: short stacking energy: -167.761 Base-Backbone interact. energy: -0.014 local terms energy: -161.600343 where: bonds (distance) C4'-P energy: -26.987 bonds (distance) P-C4' energy: -29.566 flat angles C4'-P-C4' energy: -29.846 flat angles P-C4'-P energy: -24.841 tors. eta vs tors. theta energy: -50.361 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -600.772872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.772872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.055212 (E_RNA) where: Base-Base interactions energy: -438.328 where: short stacking energy: -166.113 Base-Backbone interact. energy: -0.000 local terms energy: -162.726851 where: bonds (distance) C4'-P energy: -27.734 bonds (distance) P-C4' energy: -28.363 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -49.606 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -600.045217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.045217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.219120 (E_RNA) where: Base-Base interactions energy: -430.865 where: short stacking energy: -164.504 Base-Backbone interact. energy: -0.044 local terms energy: -170.355201 where: bonds (distance) C4'-P energy: -28.909 bonds (distance) P-C4' energy: -27.743 flat angles C4'-P-C4' energy: -34.514 flat angles P-C4'-P energy: -27.834 tors. eta vs tors. theta energy: -51.355 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.044 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -577.740228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.740228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.262275 (E_RNA) where: Base-Base interactions energy: -424.315 where: short stacking energy: -162.618 Base-Backbone interact. energy: -0.007 local terms energy: -153.940413 where: bonds (distance) C4'-P energy: -29.443 bonds (distance) P-C4' energy: -26.666 flat angles C4'-P-C4' energy: -29.070 flat angles P-C4'-P energy: -19.748 tors. eta vs tors. theta energy: -49.014 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: 10 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -552.202133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.202133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.642738 (E_RNA) where: Base-Base interactions energy: -410.045 where: short stacking energy: -158.756 Base-Backbone interact. energy: -0.017 local terms energy: -142.580793 where: bonds (distance) C4'-P energy: -25.911 bonds (distance) P-C4' energy: -22.263 flat angles C4'-P-C4' energy: -31.878 flat angles P-C4'-P energy: -20.093 tors. eta vs tors. theta energy: -42.434 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -568.232172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.232172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.560404 (E_RNA) where: Base-Base interactions energy: -418.847 where: short stacking energy: -159.581 Base-Backbone interact. energy: -0.004 local terms energy: -149.709205 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -26.389 flat angles C4'-P-C4' energy: -29.362 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -49.453 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -527.268526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.268526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.497296 (E_RNA) where: Base-Base interactions energy: -386.728 where: short stacking energy: -148.054 Base-Backbone interact. energy: 1.420 local terms energy: -144.191866 where: bonds (distance) C4'-P energy: -20.732 bonds (distance) P-C4' energy: -33.058 flat angles C4'-P-C4' energy: -27.081 flat angles P-C4'-P energy: -21.894 tors. eta vs tors. theta energy: -41.427 Dist. restrs. and SS energy: 2.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -527.283046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.283046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.151048 (E_RNA) where: Base-Base interactions energy: -398.848 where: short stacking energy: -145.569 Base-Backbone interact. energy: 0.034 local terms energy: -129.336678 where: bonds (distance) C4'-P energy: -24.789 bonds (distance) P-C4' energy: -23.078 flat angles C4'-P-C4' energy: -24.784 flat angles P-C4'-P energy: -16.347 tors. eta vs tors. theta energy: -40.338 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -500.217136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.217136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.706072 (E_RNA) where: Base-Base interactions energy: -373.705 where: short stacking energy: -139.458 Base-Backbone interact. energy: 2.098 local terms energy: -130.099435 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -19.306 flat angles C4'-P-C4' energy: -29.618 flat angles P-C4'-P energy: -20.151 tors. eta vs tors. theta energy: -35.646 Dist. restrs. and SS energy: 1.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -491.401132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.401132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.713886 (E_RNA) where: Base-Base interactions energy: -373.455 where: short stacking energy: -135.462 Base-Backbone interact. energy: 2.471 local terms energy: -123.729707 where: bonds (distance) C4'-P energy: -16.025 bonds (distance) P-C4' energy: -20.488 flat angles C4'-P-C4' energy: -27.887 flat angles P-C4'-P energy: -24.907 tors. eta vs tors. theta energy: -34.422 Dist. restrs. and SS energy: 3.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -603.983831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.983831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.208017 (E_RNA) where: Base-Base interactions energy: -434.081 where: short stacking energy: -165.104 Base-Backbone interact. energy: -0.001 local terms energy: -170.126316 where: bonds (distance) C4'-P energy: -28.182 bonds (distance) P-C4' energy: -29.234 flat angles C4'-P-C4' energy: -33.552 flat angles P-C4'-P energy: -26.499 tors. eta vs tors. theta energy: -52.659 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -600.011921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.011921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.309508 (E_RNA) where: Base-Base interactions energy: -435.002 where: short stacking energy: -167.731 Base-Backbone interact. energy: -0.000 local terms energy: -165.307319 where: bonds (distance) C4'-P energy: -29.562 bonds (distance) P-C4' energy: -27.651 flat angles C4'-P-C4' energy: -32.052 flat angles P-C4'-P energy: -27.065 tors. eta vs tors. theta energy: -48.978 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -596.380231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.380231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.447231 (E_RNA) where: Base-Base interactions energy: -429.807 where: short stacking energy: -163.153 Base-Backbone interact. energy: 2.357 local terms energy: -168.997829 where: bonds (distance) C4'-P energy: -31.491 bonds (distance) P-C4' energy: -29.774 flat angles C4'-P-C4' energy: -34.103 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -52.034 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: 4, replica: 4 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -582.598959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.598959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.207553 (E_RNA) where: Base-Base interactions energy: -421.464 where: short stacking energy: -154.964 Base-Backbone interact. energy: -0.124 local terms energy: -161.619783 where: bonds (distance) C4'-P energy: -23.155 bonds (distance) P-C4' energy: -27.436 flat angles C4'-P-C4' energy: -33.779 flat angles P-C4'-P energy: -26.908 tors. eta vs tors. theta energy: -50.342 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: 10 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -541.649334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.649334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.219363 (E_RNA) where: Base-Base interactions energy: -398.757 where: short stacking energy: -150.973 Base-Backbone interact. energy: 1.048 local terms energy: -144.510503 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -26.578 flat angles P-C4'-P energy: -23.161 tors. eta vs tors. theta energy: -41.497 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -535.302247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.302247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.695251 (E_RNA) where: Base-Base interactions energy: -399.678 where: short stacking energy: -143.784 Base-Backbone interact. energy: 1.471 local terms energy: -138.488880 where: bonds (distance) C4'-P energy: -24.081 bonds (distance) P-C4' energy: -19.523 flat angles C4'-P-C4' energy: -34.419 flat angles P-C4'-P energy: -22.000 tors. eta vs tors. theta energy: -38.466 Dist. restrs. and SS energy: 1.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -561.399353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.399353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.579522 (E_RNA) where: Base-Base interactions energy: -416.038 where: short stacking energy: -159.735 Base-Backbone interact. energy: -0.291 local terms energy: -145.251220 where: bonds (distance) C4'-P energy: -21.359 bonds (distance) P-C4' energy: -25.409 flat angles C4'-P-C4' energy: -28.889 flat angles P-C4'-P energy: -23.267 tors. eta vs tors. theta energy: -46.328 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: 8, replica: 6 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -508.616589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.616589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.661050 (E_RNA) where: Base-Base interactions energy: -391.215 where: short stacking energy: -144.399 Base-Backbone interact. energy: 0.324 local terms energy: -118.770829 where: bonds (distance) C4'-P energy: -20.852 bonds (distance) P-C4' energy: -14.041 flat angles C4'-P-C4' energy: -27.824 flat angles P-C4'-P energy: -19.219 tors. eta vs tors. theta energy: -36.834 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -485.168598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.168598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.524617 (E_RNA) where: Base-Base interactions energy: -372.890 where: short stacking energy: -139.767 Base-Backbone interact. energy: 0.218 local terms energy: -113.853081 where: bonds (distance) C4'-P energy: -13.402 bonds (distance) P-C4' energy: -24.058 flat angles C4'-P-C4' energy: -22.419 flat angles P-C4'-P energy: -17.320 tors. eta vs tors. theta energy: -36.654 Dist. restrs. and SS energy: 1.356 (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: 7 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -477.234138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.234138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.934022 (E_RNA) where: Base-Base interactions energy: -363.467 where: short stacking energy: -136.501 Base-Backbone interact. energy: 0.187 local terms energy: -115.654020 where: bonds (distance) C4'-P energy: -18.022 bonds (distance) P-C4' energy: -23.616 flat angles C4'-P-C4' energy: -28.074 flat angles P-C4'-P energy: -13.776 tors. eta vs tors. theta energy: -32.167 Dist. restrs. and SS energy: 1.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -597.728856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.728856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.978915 (E_RNA) where: Base-Base interactions energy: -426.857 where: short stacking energy: -163.623 Base-Backbone interact. energy: -0.001 local terms energy: -171.406095 where: bonds (distance) C4'-P energy: -24.360 bonds (distance) P-C4' energy: -34.608 flat angles C4'-P-C4' energy: -32.946 flat angles P-C4'-P energy: -28.269 tors. eta vs tors. theta energy: -51.222 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -600.749933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.749933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.996698 (E_RNA) where: Base-Base interactions energy: -434.175 where: short stacking energy: -169.296 Base-Backbone interact. energy: -0.000 local terms energy: -166.821605 where: bonds (distance) C4'-P energy: -30.131 bonds (distance) P-C4' energy: -26.310 flat angles C4'-P-C4' energy: -33.559 flat angles P-C4'-P energy: -26.550 tors. eta vs tors. theta energy: -50.273 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -591.923793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.923793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.016901 (E_RNA) where: Base-Base interactions energy: -429.338 where: short stacking energy: -162.641 Base-Backbone interact. energy: -0.042 local terms energy: -162.636561 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -28.745 flat angles C4'-P-C4' energy: -35.292 flat angles P-C4'-P energy: -24.100 tors. eta vs tors. theta energy: -50.317 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -581.240762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.240762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.651436 (E_RNA) where: Base-Base interactions energy: -428.799 where: short stacking energy: -165.026 Base-Backbone interact. energy: -0.007 local terms energy: -152.845078 where: bonds (distance) C4'-P energy: -20.846 bonds (distance) P-C4' energy: -24.982 flat angles C4'-P-C4' energy: -36.491 flat angles P-C4'-P energy: -19.359 tors. eta vs tors. theta energy: -51.167 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -543.840151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.840151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.320189 (E_RNA) where: Base-Base interactions energy: -392.203 where: short stacking energy: -146.175 Base-Backbone interact. energy: -0.124 local terms energy: -151.993448 where: bonds (distance) C4'-P energy: -31.910 bonds (distance) P-C4' energy: -31.990 flat angles C4'-P-C4' energy: -26.900 flat angles P-C4'-P energy: -20.158 tors. eta vs tors. theta energy: -41.036 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -528.852851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.852851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.050900 (E_RNA) where: Base-Base interactions energy: -413.520 where: short stacking energy: -150.785 Base-Backbone interact. energy: 5.867 local terms energy: -121.397943 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -16.717 flat angles C4'-P-C4' energy: -28.944 flat angles P-C4'-P energy: -14.427 tors. eta vs tors. theta energy: -38.494 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: 292 Temperature: 1.200000 Total energy: -530.504027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.504027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.167554 (E_RNA) where: Base-Base interactions energy: -399.468 where: short stacking energy: -149.635 Base-Backbone interact. energy: 0.328 local terms energy: -132.026784 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -20.486 flat angles C4'-P-C4' energy: -28.441 flat angles P-C4'-P energy: -18.323 tors. eta vs tors. theta energy: -38.788 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: 8, replica: 2 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -561.015736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.015736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.447285 (E_RNA) where: Base-Base interactions energy: -412.977 where: short stacking energy: -159.567 Base-Backbone interact. energy: -0.331 local terms energy: -148.139519 where: bonds (distance) C4'-P energy: -18.385 bonds (distance) P-C4' energy: -24.118 flat angles C4'-P-C4' energy: -33.339 flat angles P-C4'-P energy: -23.880 tors. eta vs tors. theta energy: -48.418 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: 9, replica: 7 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -487.322308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.322308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.466122 (E_RNA) where: Base-Base interactions energy: -373.994 where: short stacking energy: -139.257 Base-Backbone interact. energy: -0.083 local terms energy: -115.389716 where: bonds (distance) C4'-P energy: -12.720 bonds (distance) P-C4' energy: -25.857 flat angles C4'-P-C4' energy: -25.280 flat angles P-C4'-P energy: -15.862 tors. eta vs tors. theta energy: -35.670 Dist. restrs. and SS energy: 2.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -482.043344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.043344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.802428 (E_RNA) where: Base-Base interactions energy: -366.769 where: short stacking energy: -128.403 Base-Backbone interact. energy: 0.743 local terms energy: -117.776009 where: bonds (distance) C4'-P energy: -19.577 bonds (distance) P-C4' energy: -20.658 flat angles C4'-P-C4' energy: -28.184 flat angles P-C4'-P energy: -18.506 tors. eta vs tors. theta energy: -30.851 Dist. restrs. and SS energy: 1.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -600.319921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.319921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.503463 (E_RNA) where: Base-Base interactions energy: -435.255 where: short stacking energy: -167.882 Base-Backbone interact. energy: -0.002 local terms energy: -165.621397 where: bonds (distance) C4'-P energy: -31.054 bonds (distance) P-C4' energy: -30.370 flat angles C4'-P-C4' energy: -31.668 flat angles P-C4'-P energy: -23.813 tors. eta vs tors. theta energy: -48.717 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.376 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -589.819851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.819851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.333637 (E_RNA) where: Base-Base interactions energy: -424.510 where: short stacking energy: -162.376 Base-Backbone interact. energy: -0.004 local terms energy: -165.819950 where: bonds (distance) C4'-P energy: -26.420 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -32.974 flat angles P-C4'-P energy: -26.898 tors. eta vs tors. theta energy: -52.480 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: 3, replica: 8 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -597.075681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.075681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.477273 (E_RNA) where: Base-Base interactions energy: -439.455 where: short stacking energy: -167.068 Base-Backbone interact. energy: -0.001 local terms energy: -158.021259 where: bonds (distance) C4'-P energy: -22.029 bonds (distance) P-C4' energy: -25.008 flat angles C4'-P-C4' energy: -35.389 flat angles P-C4'-P energy: -23.366 tors. eta vs tors. theta energy: -52.228 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: 3 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -577.332375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.332375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.917225 (E_RNA) where: Base-Base interactions energy: -414.879 where: short stacking energy: -160.220 Base-Backbone interact. energy: -0.157 local terms energy: -162.880432 where: bonds (distance) C4'-P energy: -28.300 bonds (distance) P-C4' energy: -27.570 flat angles C4'-P-C4' energy: -32.096 flat angles P-C4'-P energy: -25.370 tors. eta vs tors. theta energy: -49.544 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: 5, replica: 10 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -556.615040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.615040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.890588 (E_RNA) where: Base-Base interactions energy: -412.280 where: short stacking energy: -149.876 Base-Backbone interact. energy: -0.017 local terms energy: -144.592796 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -26.599 flat angles C4'-P-C4' energy: -28.950 flat angles P-C4'-P energy: -23.083 tors. eta vs tors. theta energy: -44.586 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: 6 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -529.571086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.571086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.514182 (E_RNA) where: Base-Base interactions energy: -398.517 where: short stacking energy: -145.957 Base-Backbone interact. energy: -0.180 local terms energy: -131.817815 where: bonds (distance) C4'-P energy: -17.740 bonds (distance) P-C4' energy: -25.690 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -21.146 tors. eta vs tors. theta energy: -39.680 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: 7, replica: 9 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -524.124200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.124200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.183947 (E_RNA) where: Base-Base interactions energy: -383.280 where: short stacking energy: -140.733 Base-Backbone interact. energy: 0.791 local terms energy: -142.694843 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -29.652 flat angles C4'-P-C4' energy: -28.399 flat angles P-C4'-P energy: -20.193 tors. eta vs tors. theta energy: -39.368 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -567.972214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.972214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.152863 (E_RNA) where: Base-Base interactions energy: -420.301 where: short stacking energy: -162.083 Base-Backbone interact. energy: -0.002 local terms energy: -149.046279 where: bonds (distance) C4'-P energy: -20.919 bonds (distance) P-C4' energy: -28.488 flat angles C4'-P-C4' energy: -27.587 flat angles P-C4'-P energy: -21.343 tors. eta vs tors. theta energy: -50.709 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.196 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -471.567470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.567470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.004751 (E_RNA) where: Base-Base interactions energy: -352.511 where: short stacking energy: -130.664 Base-Backbone interact. energy: 4.669 local terms energy: -128.418474 where: bonds (distance) C4'-P energy: -26.291 bonds (distance) P-C4' energy: -24.298 flat angles C4'-P-C4' energy: -18.192 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: -37.391 Dist. restrs. and SS energy: 4.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -482.269300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.269300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.583987 (E_RNA) where: Base-Base interactions energy: -350.868 where: short stacking energy: -126.176 Base-Backbone interact. energy: -0.827 local terms energy: -138.067119 where: bonds (distance) C4'-P energy: -18.861 bonds (distance) P-C4' energy: -30.037 flat angles C4'-P-C4' energy: -26.921 flat angles P-C4'-P energy: -21.733 tors. eta vs tors. theta energy: -40.516 Dist. restrs. and SS energy: 6.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.177 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -599.660895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.660895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.063561 (E_RNA) where: Base-Base interactions energy: -434.389 where: short stacking energy: -169.944 Base-Backbone interact. energy: -0.002 local terms energy: -165.672842 where: bonds (distance) C4'-P energy: -27.161 bonds (distance) P-C4' energy: -32.038 flat angles C4'-P-C4' energy: -32.080 flat angles P-C4'-P energy: -23.337 tors. eta vs tors. theta energy: -51.057 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -596.102474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.102474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.488109 (E_RNA) where: Base-Base interactions energy: -432.165 where: short stacking energy: -165.790 Base-Backbone interact. energy: -0.001 local terms energy: -164.322476 where: bonds (distance) C4'-P energy: -29.559 bonds (distance) P-C4' energy: -27.172 flat angles C4'-P-C4' energy: -33.317 flat angles P-C4'-P energy: -20.935 tors. eta vs tors. theta energy: -53.340 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: 3, replica: 8 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -592.165666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.165666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.543642 (E_RNA) where: Base-Base interactions energy: -441.360 where: short stacking energy: -168.091 Base-Backbone interact. energy: -0.001 local terms energy: -151.182543 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -22.699 flat angles C4'-P-C4' energy: -31.915 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -50.042 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: 3 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -579.838625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.838625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.071581 (E_RNA) where: Base-Base interactions energy: -422.561 where: short stacking energy: -163.095 Base-Backbone interact. energy: -0.001 local terms energy: -157.835059 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -29.000 flat angles C4'-P-C4' energy: -33.731 flat angles P-C4'-P energy: -24.170 tors. eta vs tors. theta energy: -47.357 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -548.661268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.661268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.153997 (E_RNA) where: Base-Base interactions energy: -404.079 where: short stacking energy: -154.084 Base-Backbone interact. energy: 0.313 local terms energy: -145.388479 where: bonds (distance) C4'-P energy: -20.331 bonds (distance) P-C4' energy: -29.062 flat angles C4'-P-C4' energy: -30.862 flat angles P-C4'-P energy: -24.454 tors. eta vs tors. theta energy: -40.680 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -540.851894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.851894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.156060 (E_RNA) where: Base-Base interactions energy: -395.639 where: short stacking energy: -149.719 Base-Backbone interact. energy: -1.178 local terms energy: -145.365838 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -27.393 flat angles C4'-P-C4' energy: -31.178 flat angles P-C4'-P energy: -16.330 tors. eta vs tors. theta energy: -42.831 Dist. restrs. and SS energy: 1.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -562.284125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.284125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.760192 (E_RNA) where: Base-Base interactions energy: -418.662 where: short stacking energy: -153.657 Base-Backbone interact. energy: 0.365 local terms energy: -144.462895 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -25.378 flat angles C4'-P-C4' energy: -28.179 flat angles P-C4'-P energy: -19.351 tors. eta vs tors. theta energy: -47.605 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: 9 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -497.023002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.023002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.149901 (E_RNA) where: Base-Base interactions energy: -369.649 where: short stacking energy: -142.955 Base-Backbone interact. energy: 0.253 local terms energy: -132.163680 where: bonds (distance) C4'-P energy: -21.374 bonds (distance) P-C4' energy: -23.144 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -17.775 tors. eta vs tors. theta energy: -38.544 Dist. restrs. and SS energy: 2.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.410 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -460.828899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.828899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.680559 (E_RNA) where: Base-Base interactions energy: -346.435 where: short stacking energy: -126.930 Base-Backbone interact. energy: 1.303 local terms energy: -118.548224 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -23.926 flat angles C4'-P-C4' energy: -23.483 flat angles P-C4'-P energy: -13.888 tors. eta vs tors. theta energy: -34.946 Dist. restrs. and SS energy: 2.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -498.064387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.064387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.509603 (E_RNA) where: Base-Base interactions energy: -377.713 where: short stacking energy: -138.460 Base-Backbone interact. energy: 0.066 local terms energy: -123.053142 where: bonds (distance) C4'-P energy: -23.170 bonds (distance) P-C4' energy: -22.322 flat angles C4'-P-C4' energy: -23.372 flat angles P-C4'-P energy: -18.540 tors. eta vs tors. theta energy: -35.650 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.190 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -605.230111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.230111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.471632 (E_RNA) where: Base-Base interactions energy: -439.980 where: short stacking energy: -167.419 Base-Backbone interact. energy: 1.390 local terms energy: -167.120716 where: bonds (distance) C4'-P energy: -25.239 bonds (distance) P-C4' energy: -31.802 flat angles C4'-P-C4' energy: -36.442 flat angles P-C4'-P energy: -23.351 tors. eta vs tors. theta energy: -50.287 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -593.068391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.068391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.753303 (E_RNA) where: Base-Base interactions energy: -434.207 where: short stacking energy: -168.915 Base-Backbone interact. energy: -0.296 local terms energy: -159.250246 where: bonds (distance) C4'-P energy: -26.416 bonds (distance) P-C4' energy: -29.246 flat angles C4'-P-C4' energy: -33.388 flat angles P-C4'-P energy: -23.506 tors. eta vs tors. theta energy: -46.694 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: 3, replica: 4 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -588.049962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.049962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.237837 (E_RNA) where: Base-Base interactions energy: -429.871 where: short stacking energy: -165.263 Base-Backbone interact. energy: -0.123 local terms energy: -158.243237 where: bonds (distance) C4'-P energy: -22.817 bonds (distance) P-C4' energy: -28.398 flat angles C4'-P-C4' energy: -30.219 flat angles P-C4'-P energy: -26.665 tors. eta vs tors. theta energy: -50.143 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: 3 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -576.284345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.284345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.553534 (E_RNA) where: Base-Base interactions energy: -426.395 where: short stacking energy: -166.949 Base-Backbone interact. energy: -0.031 local terms energy: -150.127889 where: bonds (distance) C4'-P energy: -24.277 bonds (distance) P-C4' energy: -24.813 flat angles C4'-P-C4' energy: -29.296 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -50.679 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -557.431628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.431628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.647508 (E_RNA) where: Base-Base interactions energy: -404.118 where: short stacking energy: -148.433 Base-Backbone interact. energy: -0.016 local terms energy: -153.513461 where: bonds (distance) C4'-P energy: -28.741 bonds (distance) P-C4' energy: -27.529 flat angles C4'-P-C4' energy: -29.942 flat angles P-C4'-P energy: -25.005 tors. eta vs tors. theta energy: -42.296 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -568.629258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.629258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.883828 (E_RNA) where: Base-Base interactions energy: -420.718 where: short stacking energy: -151.789 Base-Backbone interact. energy: -0.006 local terms energy: -149.280473 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -20.699 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: -49.536 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.120 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -533.706080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.706080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.924942 (E_RNA) where: Base-Base interactions energy: -398.808 where: short stacking energy: -148.901 Base-Backbone interact. energy: 2.352 local terms energy: -141.846656 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -26.419 flat angles C4'-P-C4' energy: -28.705 flat angles P-C4'-P energy: -24.303 tors. eta vs tors. theta energy: -37.883 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.378 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -505.013252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.013252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.417684 (E_RNA) where: Base-Base interactions energy: -383.762 where: short stacking energy: -135.431 Base-Backbone interact. energy: 0.254 local terms energy: -121.909712 where: bonds (distance) C4'-P energy: -16.920 bonds (distance) P-C4' energy: -23.730 flat angles C4'-P-C4' energy: -29.270 flat angles P-C4'-P energy: -16.435 tors. eta vs tors. theta energy: -35.555 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: 7 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -483.417565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.417565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.287457 (E_RNA) where: Base-Base interactions energy: -368.263 where: short stacking energy: -131.357 Base-Backbone interact. energy: -0.448 local terms energy: -116.577135 where: bonds (distance) C4'-P energy: -22.677 bonds (distance) P-C4' energy: -13.933 flat angles C4'-P-C4' energy: -29.174 flat angles P-C4'-P energy: -16.758 tors. eta vs tors. theta energy: -34.035 Dist. restrs. and SS energy: 1.870 (S_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: 295 Temperature: 1.350000 Total energy: -505.157684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.157684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.813288 (E_RNA) where: Base-Base interactions energy: -377.403 where: short stacking energy: -140.089 Base-Backbone interact. energy: -1.618 local terms energy: -126.792182 where: bonds (distance) C4'-P energy: -18.927 bonds (distance) P-C4' energy: -26.380 flat angles C4'-P-C4' energy: -26.376 flat angles P-C4'-P energy: -14.783 tors. eta vs tors. theta energy: -40.326 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: 1, replica: 8 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -605.721424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.721424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.856313 (E_RNA) where: Base-Base interactions energy: -436.716 where: short stacking energy: -166.592 Base-Backbone interact. energy: -0.083 local terms energy: -169.057769 where: bonds (distance) C4'-P energy: -31.285 bonds (distance) P-C4' energy: -32.238 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -25.327 tors. eta vs tors. theta energy: -49.354 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -604.235966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.235966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.316385 (E_RNA) where: Base-Base interactions energy: -441.889 where: short stacking energy: -168.611 Base-Backbone interact. energy: -0.002 local terms energy: -162.449020 where: bonds (distance) C4'-P energy: -29.914 bonds (distance) P-C4' energy: -27.546 flat angles C4'-P-C4' energy: -31.772 flat angles P-C4'-P energy: -26.083 tors. eta vs tors. theta energy: -47.135 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -588.695489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.695489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.809219 (E_RNA) where: Base-Base interactions energy: -434.818 where: short stacking energy: -164.200 Base-Backbone interact. energy: -0.004 local terms energy: -153.987038 where: bonds (distance) C4'-P energy: -26.401 bonds (distance) P-C4' energy: -21.385 flat angles C4'-P-C4' energy: -33.218 flat angles P-C4'-P energy: -23.954 tors. eta vs tors. theta energy: -49.028 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: 4 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -582.801365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.801365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.112131 (E_RNA) where: Base-Base interactions energy: -425.734 where: short stacking energy: -164.072 Base-Backbone interact. energy: -0.046 local terms energy: -157.332023 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -25.208 flat angles C4'-P-C4' energy: -32.090 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -50.189 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -566.084332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.084332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.334863 (E_RNA) where: Base-Base interactions energy: -421.750 where: short stacking energy: -162.291 Base-Backbone interact. energy: -0.175 local terms energy: -144.408930 where: bonds (distance) C4'-P energy: -21.109 bonds (distance) P-C4' energy: -20.477 flat angles C4'-P-C4' energy: -33.866 flat angles P-C4'-P energy: -21.619 tors. eta vs tors. theta energy: -47.338 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -542.214323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.214323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.473867 (E_RNA) where: Base-Base interactions energy: -403.059 where: short stacking energy: -152.993 Base-Backbone interact. energy: 1.180 local terms energy: -141.594597 where: bonds (distance) C4'-P energy: -20.031 bonds (distance) P-C4' energy: -26.650 flat angles C4'-P-C4' energy: -31.538 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: -40.854 Dist. restrs. and SS energy: 1.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -540.018090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.018090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.744848 (E_RNA) where: Base-Base interactions energy: -402.012 where: short stacking energy: -143.602 Base-Backbone interact. energy: -0.246 local terms energy: -138.491954 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -29.028 flat angles C4'-P-C4' energy: -28.527 flat angles P-C4'-P energy: -17.767 tors. eta vs tors. theta energy: -39.767 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -496.174341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.174341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.157675 (E_RNA) where: Base-Base interactions energy: -381.763 where: short stacking energy: -138.810 Base-Backbone interact. energy: 1.262 local terms energy: -116.656367 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -15.740 flat angles C4'-P-C4' energy: -24.865 flat angles P-C4'-P energy: -19.963 tors. eta vs tors. theta energy: -34.764 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -495.911024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.911024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.454352 (E_RNA) where: Base-Base interactions energy: -361.283 where: short stacking energy: -133.122 Base-Backbone interact. energy: -0.873 local terms energy: -137.298282 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -25.921 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -16.065 tors. eta vs tors. theta energy: -39.428 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: 10, replica: 7 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -479.258042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.258042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.420966 (E_RNA) where: Base-Base interactions energy: -368.033 where: short stacking energy: -133.315 Base-Backbone interact. energy: 1.708 local terms energy: -115.108333 where: bonds (distance) C4'-P energy: -21.318 bonds (distance) P-C4' energy: -16.704 flat angles C4'-P-C4' energy: -26.171 flat angles P-C4'-P energy: -13.979 tors. eta vs tors. theta energy: -36.937 Dist. restrs. and SS energy: 2.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -610.986991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.986991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.478893 (E_RNA) where: Base-Base interactions energy: -442.427 where: short stacking energy: -173.062 Base-Backbone interact. energy: -0.002 local terms energy: -169.050275 where: bonds (distance) C4'-P energy: -32.071 bonds (distance) P-C4' energy: -26.834 flat angles C4'-P-C4' energy: -33.953 flat angles P-C4'-P energy: -25.862 tors. eta vs tors. theta energy: -50.330 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: 2, replica: 5 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -595.309694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.309694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.505369 (E_RNA) where: Base-Base interactions energy: -435.788 where: short stacking energy: -167.922 Base-Backbone interact. energy: -0.000 local terms energy: -159.716956 where: bonds (distance) C4'-P energy: -27.107 bonds (distance) P-C4' energy: -26.377 flat angles C4'-P-C4' energy: -31.392 flat angles P-C4'-P energy: -25.305 tors. eta vs tors. theta energy: -49.536 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -589.376972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.376972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.687983 (E_RNA) where: Base-Base interactions energy: -439.386 where: short stacking energy: -161.668 Base-Backbone interact. energy: -0.002 local terms energy: -150.300505 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -23.336 flat angles C4'-P-C4' energy: -30.490 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -50.027 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -582.113868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.113868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.606892 (E_RNA) where: Base-Base interactions energy: -426.114 where: short stacking energy: -159.907 Base-Backbone interact. energy: 0.142 local terms energy: -156.750033 where: bonds (distance) C4'-P energy: -27.579 bonds (distance) P-C4' energy: -22.910 flat angles C4'-P-C4' energy: -32.828 flat angles P-C4'-P energy: -25.391 tors. eta vs tors. theta energy: -48.042 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -577.507422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.507422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.980047 (E_RNA) where: Base-Base interactions energy: -426.081 where: short stacking energy: -160.769 Base-Backbone interact. energy: -0.007 local terms energy: -151.892086 where: bonds (distance) C4'-P energy: -27.188 bonds (distance) P-C4' energy: -20.836 flat angles C4'-P-C4' energy: -28.206 flat angles P-C4'-P energy: -26.068 tors. eta vs tors. theta energy: -49.595 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -540.066711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.066711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.187437 (E_RNA) where: Base-Base interactions energy: -391.784 where: short stacking energy: -143.073 Base-Backbone interact. energy: -0.393 local terms energy: -149.671665 where: bonds (distance) C4'-P energy: -22.480 bonds (distance) P-C4' energy: -28.632 flat angles C4'-P-C4' energy: -30.450 flat angles P-C4'-P energy: -27.929 tors. eta vs tors. theta energy: -40.181 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.660 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -546.989473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.989473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.490943 (E_RNA) where: Base-Base interactions energy: -405.926 where: short stacking energy: -152.313 Base-Backbone interact. energy: -0.036 local terms energy: -141.529566 where: bonds (distance) C4'-P energy: -21.950 bonds (distance) P-C4' energy: -23.750 flat angles C4'-P-C4' energy: -31.898 flat angles P-C4'-P energy: -20.702 tors. eta vs tors. theta energy: -43.230 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -513.016697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.016697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.755325 (E_RNA) where: Base-Base interactions energy: -382.696 where: short stacking energy: -130.223 Base-Backbone interact. energy: -0.615 local terms energy: -130.531498 where: bonds (distance) C4'-P energy: -22.025 bonds (distance) P-C4' energy: -22.892 flat angles C4'-P-C4' energy: -31.558 flat angles P-C4'-P energy: -16.465 tors. eta vs tors. theta energy: -37.592 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -496.062755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.062755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.992289 (E_RNA) where: Base-Base interactions energy: -367.134 where: short stacking energy: -130.829 Base-Backbone interact. energy: -1.165 local terms energy: -129.123150 where: bonds (distance) C4'-P energy: -20.579 bonds (distance) P-C4' energy: -24.200 flat angles C4'-P-C4' energy: -29.189 flat angles P-C4'-P energy: -18.591 tors. eta vs tors. theta energy: -36.566 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.431 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -471.146382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.146382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.963443 (E_RNA) where: Base-Base interactions energy: -349.915 where: short stacking energy: -119.379 Base-Backbone interact. energy: -0.163 local terms energy: -121.886205 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -18.189 flat angles C4'-P-C4' energy: -24.560 flat angles P-C4'-P energy: -20.649 tors. eta vs tors. theta energy: -33.185 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -597.467732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.467732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.758503 (E_RNA) where: Base-Base interactions energy: -433.664 where: short stacking energy: -161.956 Base-Backbone interact. energy: -0.001 local terms energy: -164.093421 where: bonds (distance) C4'-P energy: -31.192 bonds (distance) P-C4' energy: -29.094 flat angles C4'-P-C4' energy: -32.968 flat angles P-C4'-P energy: -23.367 tors. eta vs tors. theta energy: -47.472 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -592.811254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.811254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.992888 (E_RNA) where: Base-Base interactions energy: -431.886 where: short stacking energy: -163.607 Base-Backbone interact. energy: -0.000 local terms energy: -161.155209 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -26.405 flat angles C4'-P-C4' energy: -31.741 flat angles P-C4'-P energy: -27.159 tors. eta vs tors. theta energy: -51.394 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -590.044021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.044021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.335671 (E_RNA) where: Base-Base interactions energy: -427.855 where: short stacking energy: -163.195 Base-Backbone interact. energy: -0.000 local terms energy: -162.480554 where: bonds (distance) C4'-P energy: -29.558 bonds (distance) P-C4' energy: -28.908 flat angles C4'-P-C4' energy: -29.704 flat angles P-C4'-P energy: -26.006 tors. eta vs tors. theta energy: -48.305 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: 2 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -574.971127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.971127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.439844 (E_RNA) where: Base-Base interactions energy: -426.863 where: short stacking energy: -160.886 Base-Backbone interact. energy: 0.773 local terms energy: -150.925026 where: bonds (distance) C4'-P energy: -30.134 bonds (distance) P-C4' energy: -24.652 flat angles C4'-P-C4' energy: -28.276 flat angles P-C4'-P energy: -18.439 tors. eta vs tors. theta energy: -49.424 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.575 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -536.378009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.378009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.499019 (E_RNA) where: Base-Base interactions energy: -399.814 where: short stacking energy: -145.483 Base-Backbone interact. energy: 1.148 local terms energy: -138.833242 where: bonds (distance) C4'-P energy: -20.897 bonds (distance) P-C4' energy: -26.049 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -36.157 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -558.056899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.056899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.229429 (E_RNA) where: Base-Base interactions energy: -404.146 where: short stacking energy: -148.094 Base-Backbone interact. energy: -0.867 local terms energy: -153.216661 where: bonds (distance) C4'-P energy: -24.424 bonds (distance) P-C4' energy: -29.658 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -20.175 tors. eta vs tors. theta energy: -47.803 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -532.783149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.783149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.209539 (E_RNA) where: Base-Base interactions energy: -391.798 where: short stacking energy: -145.095 Base-Backbone interact. energy: -0.174 local terms energy: -141.237650 where: bonds (distance) C4'-P energy: -25.165 bonds (distance) P-C4' energy: -24.218 flat angles C4'-P-C4' energy: -28.077 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -41.192 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: 1 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -526.674656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.674656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.581542 (E_RNA) where: Base-Base interactions energy: -386.749 where: short stacking energy: -138.577 Base-Backbone interact. energy: -0.660 local terms energy: -140.172127 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -22.812 flat angles C4'-P-C4' energy: -30.762 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -37.766 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: 9, replica: 7 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -487.630377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.630377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.588784 (E_RNA) where: Base-Base interactions energy: -366.747 where: short stacking energy: -135.176 Base-Backbone interact. energy: -0.213 local terms energy: -123.628840 where: bonds (distance) C4'-P energy: -14.419 bonds (distance) P-C4' energy: -26.290 flat angles C4'-P-C4' energy: -29.792 flat angles P-C4'-P energy: -16.403 tors. eta vs tors. theta energy: -36.724 Dist. restrs. and SS energy: 2.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -477.341101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.341101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.036330 (E_RNA) where: Base-Base interactions energy: -366.856 where: short stacking energy: -136.300 Base-Backbone interact. energy: 0.572 local terms energy: -114.752004 where: bonds (distance) C4'-P energy: -19.220 bonds (distance) P-C4' energy: -18.619 flat angles C4'-P-C4' energy: -25.337 flat angles P-C4'-P energy: -16.270 tors. eta vs tors. theta energy: -35.305 Dist. restrs. and SS energy: 3.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -590.907854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.907854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.416281 (E_RNA) where: Base-Base interactions energy: -429.670 where: short stacking energy: -161.274 Base-Backbone interact. energy: -0.123 local terms energy: -161.623894 where: bonds (distance) C4'-P energy: -28.822 bonds (distance) P-C4' energy: -33.498 flat angles C4'-P-C4' energy: -31.228 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -46.203 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -594.477770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.477770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.610358 (E_RNA) where: Base-Base interactions energy: -435.470 where: short stacking energy: -167.897 Base-Backbone interact. energy: -0.001 local terms energy: -159.139255 where: bonds (distance) C4'-P energy: -25.325 bonds (distance) P-C4' energy: -27.100 flat angles C4'-P-C4' energy: -31.706 flat angles P-C4'-P energy: -24.169 tors. eta vs tors. theta energy: -50.839 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: 5 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -597.463385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.463385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.766064 (E_RNA) where: Base-Base interactions energy: -434.103 where: short stacking energy: -164.627 Base-Backbone interact. energy: -0.239 local terms energy: -163.423747 where: bonds (distance) C4'-P energy: -28.239 bonds (distance) P-C4' energy: -31.700 flat angles C4'-P-C4' energy: -33.556 flat angles P-C4'-P energy: -18.729 tors. eta vs tors. theta energy: -51.199 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -569.120950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.120950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.511379 (E_RNA) where: Base-Base interactions energy: -424.965 where: short stacking energy: -160.608 Base-Backbone interact. energy: 0.105 local terms energy: -144.651580 where: bonds (distance) C4'-P energy: -23.522 bonds (distance) P-C4' energy: -26.784 flat angles C4'-P-C4' energy: -27.690 flat angles P-C4'-P energy: -18.909 tors. eta vs tors. theta energy: -47.746 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: 6 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -538.240276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.240276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.135616 (E_RNA) where: Base-Base interactions energy: -399.213 where: short stacking energy: -144.447 Base-Backbone interact. energy: 0.811 local terms energy: -141.099261 where: bonds (distance) C4'-P energy: -22.933 bonds (distance) P-C4' energy: -28.456 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -20.147 tors. eta vs tors. theta energy: -39.737 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -567.157725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.157725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.940606 (E_RNA) where: Base-Base interactions energy: -421.609 where: short stacking energy: -159.221 Base-Backbone interact. energy: -0.001 local terms energy: -146.330415 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -23.485 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -20.491 tors. eta vs tors. theta energy: -46.542 Dist. restrs. and SS energy: 0.783 (S_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: 299 Temperature: 1.200000 Total energy: -519.763978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.763978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.253360 (E_RNA) where: Base-Base interactions energy: -392.403 where: short stacking energy: -138.475 Base-Backbone interact. energy: -0.019 local terms energy: -127.831379 where: bonds (distance) C4'-P energy: -15.285 bonds (distance) P-C4' energy: -20.820 flat angles C4'-P-C4' energy: -27.222 flat angles P-C4'-P energy: -24.213 tors. eta vs tors. theta energy: -40.290 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -498.042748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.042748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.828182 (E_RNA) where: Base-Base interactions energy: -365.080 where: short stacking energy: -141.111 Base-Backbone interact. energy: -0.177 local terms energy: -137.571448 where: bonds (distance) C4'-P energy: -25.669 bonds (distance) P-C4' energy: -22.527 flat angles C4'-P-C4' energy: -30.092 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: -37.888 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: 9, replica: 1 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -494.697116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.697116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.131902 (E_RNA) where: Base-Base interactions energy: -374.121 where: short stacking energy: -134.447 Base-Backbone interact. energy: -0.393 local terms energy: -121.618102 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -11.684 flat angles C4'-P-C4' energy: -26.282 flat angles P-C4'-P energy: -23.118 tors. eta vs tors. theta energy: -37.909 Dist. restrs. and SS energy: 1.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -466.168590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.168590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.220817 (E_RNA) where: Base-Base interactions energy: -340.975 where: short stacking energy: -124.276 Base-Backbone interact. energy: -1.311 local terms energy: -127.210336 where: bonds (distance) C4'-P energy: -23.625 bonds (distance) P-C4' energy: -15.769 flat angles C4'-P-C4' energy: -29.471 flat angles P-C4'-P energy: -20.284 tors. eta vs tors. theta energy: -38.060 Dist. restrs. and SS energy: 3.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -597.371671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.371671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.599422 (E_RNA) where: Base-Base interactions energy: -429.485 where: short stacking energy: -160.089 Base-Backbone interact. energy: -0.049 local terms energy: -168.064986 where: bonds (distance) C4'-P energy: -24.241 bonds (distance) P-C4' energy: -30.551 flat angles C4'-P-C4' energy: -33.746 flat angles P-C4'-P energy: -28.030 tors. eta vs tors. theta energy: -51.498 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -588.052273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.052273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.174381 (E_RNA) where: Base-Base interactions energy: -433.559 where: short stacking energy: -165.389 Base-Backbone interact. energy: -0.002 local terms energy: -154.613370 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -26.165 flat angles C4'-P-C4' energy: -32.266 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -47.895 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -584.386360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.386360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.533068 (E_RNA) where: Base-Base interactions energy: -426.100 where: short stacking energy: -160.284 Base-Backbone interact. energy: -0.007 local terms energy: -158.426906 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -28.885 flat angles C4'-P-C4' energy: -31.634 flat angles P-C4'-P energy: -24.171 tors. eta vs tors. theta energy: -50.857 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -558.525594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.525594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.891321 (E_RNA) where: Base-Base interactions energy: -413.529 where: short stacking energy: -155.559 Base-Backbone interact. energy: -0.048 local terms energy: -145.740313 where: bonds (distance) C4'-P energy: -21.209 bonds (distance) P-C4' energy: -26.453 flat angles C4'-P-C4' energy: -28.762 flat angles P-C4'-P energy: -24.550 tors. eta vs tors. theta energy: -44.767 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -575.057226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.057226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.604777 (E_RNA) where: Base-Base interactions energy: -429.597 where: short stacking energy: -163.019 Base-Backbone interact. energy: -0.001 local terms energy: -146.007484 where: bonds (distance) C4'-P energy: -25.583 bonds (distance) P-C4' energy: -24.634 flat angles C4'-P-C4' energy: -27.251 flat angles P-C4'-P energy: -21.373 tors. eta vs tors. theta energy: -47.166 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: 6 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -528.548980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.548980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.972558 (E_RNA) where: Base-Base interactions energy: -391.610 where: short stacking energy: -136.550 Base-Backbone interact. energy: -0.681 local terms energy: -136.741539 where: bonds (distance) C4'-P energy: -24.356 bonds (distance) P-C4' energy: -23.766 flat angles C4'-P-C4' energy: -29.302 flat angles P-C4'-P energy: -18.043 tors. eta vs tors. theta energy: -41.275 Dist. restrs. and SS energy: 0.424 (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: 7 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -515.540456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.540456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.448468 (E_RNA) where: Base-Base interactions energy: -379.471 where: short stacking energy: -137.570 Base-Backbone interact. energy: -0.062 local terms energy: -136.915537 where: bonds (distance) C4'-P energy: -21.474 bonds (distance) P-C4' energy: -27.854 flat angles C4'-P-C4' energy: -31.918 flat angles P-C4'-P energy: -19.127 tors. eta vs tors. theta energy: -36.542 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: 8, replica: 10 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -506.724361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.724361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.473653 (E_RNA) where: Base-Base interactions energy: -373.660 where: short stacking energy: -132.126 Base-Backbone interact. energy: -0.012 local terms energy: -133.802006 where: bonds (distance) C4'-P energy: -17.912 bonds (distance) P-C4' energy: -24.385 flat angles C4'-P-C4' energy: -30.065 flat angles P-C4'-P energy: -20.670 tors. eta vs tors. theta energy: -40.769 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: 9, replica: 1 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -505.853133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.853133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.841363 (E_RNA) where: Base-Base interactions energy: -378.527 where: short stacking energy: -144.102 Base-Backbone interact. energy: 1.607 local terms energy: -129.921947 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -20.430 flat angles C4'-P-C4' energy: -26.696 flat angles P-C4'-P energy: -17.127 tors. eta vs tors. theta energy: -39.049 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: 10, replica: 9 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -471.253130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.253130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.324391 (E_RNA) where: Base-Base interactions energy: -355.924 where: short stacking energy: -131.698 Base-Backbone interact. energy: 2.404 local terms energy: -121.886244 where: bonds (distance) C4'-P energy: -15.646 bonds (distance) P-C4' energy: -25.485 flat angles C4'-P-C4' energy: -27.111 flat angles P-C4'-P energy: -15.765 tors. eta vs tors. theta energy: -37.879 Dist. restrs. and SS energy: 3.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.082 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -599.312245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.312245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.526841 (E_RNA) where: Base-Base interactions energy: -438.264 where: short stacking energy: -167.525 Base-Backbone interact. energy: -0.003 local terms energy: -161.259815 where: bonds (distance) C4'-P energy: -28.580 bonds (distance) P-C4' energy: -28.511 flat angles C4'-P-C4' energy: -31.167 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -49.637 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -599.927258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.927258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.209664 (E_RNA) where: Base-Base interactions energy: -435.974 where: short stacking energy: -167.340 Base-Backbone interact. energy: -0.003 local terms energy: -164.231937 where: bonds (distance) C4'-P energy: -30.694 bonds (distance) P-C4' energy: -31.015 flat angles C4'-P-C4' energy: -26.426 flat angles P-C4'-P energy: -26.681 tors. eta vs tors. theta energy: -49.416 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -584.108297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.108297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.299213 (E_RNA) where: Base-Base interactions energy: -428.355 where: short stacking energy: -161.299 Base-Backbone interact. energy: -0.002 local terms energy: -156.353859 where: bonds (distance) C4'-P energy: -27.767 bonds (distance) P-C4' energy: -30.495 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -18.276 tors. eta vs tors. theta energy: -47.745 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -566.947818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.947818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.201065 (E_RNA) where: Base-Base interactions energy: -417.784 where: short stacking energy: -157.457 Base-Backbone interact. energy: -0.014 local terms energy: -149.887574 where: bonds (distance) C4'-P energy: -28.078 bonds (distance) P-C4' energy: -23.836 flat angles C4'-P-C4' energy: -32.118 flat angles P-C4'-P energy: -18.322 tors. eta vs tors. theta energy: -47.534 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.485 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -572.547691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.547691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.872529 (E_RNA) where: Base-Base interactions energy: -422.376 where: short stacking energy: -160.922 Base-Backbone interact. energy: -0.396 local terms energy: -150.100373 where: bonds (distance) C4'-P energy: -25.789 bonds (distance) P-C4' energy: -30.808 flat angles C4'-P-C4' energy: -26.451 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: -46.432 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -535.094318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.094318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.649779 (E_RNA) where: Base-Base interactions energy: -400.651 where: short stacking energy: -148.297 Base-Backbone interact. energy: 0.058 local terms energy: -135.056265 where: bonds (distance) C4'-P energy: -22.923 bonds (distance) P-C4' energy: -25.540 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -18.003 tors. eta vs tors. theta energy: -37.535 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -509.240639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.240639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.172814 (E_RNA) where: Base-Base interactions energy: -380.696 where: short stacking energy: -146.240 Base-Backbone interact. energy: 0.006 local terms energy: -132.482283 where: bonds (distance) C4'-P energy: -22.437 bonds (distance) P-C4' energy: -27.714 flat angles C4'-P-C4' energy: -26.764 flat angles P-C4'-P energy: -15.877 tors. eta vs tors. theta energy: -39.691 Dist. restrs. and SS energy: 3.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -495.571995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.571995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.894333 (E_RNA) where: Base-Base interactions energy: -361.211 where: short stacking energy: -131.695 Base-Backbone interact. energy: -0.170 local terms energy: -140.512687 where: bonds (distance) C4'-P energy: -25.579 bonds (distance) P-C4' energy: -30.067 flat angles C4'-P-C4' energy: -27.789 flat angles P-C4'-P energy: -18.219 tors. eta vs tors. theta energy: -38.857 Dist. restrs. and SS energy: 6.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -498.648800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.648800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.778053 (E_RNA) where: Base-Base interactions energy: -375.005 where: short stacking energy: -136.844 Base-Backbone interact. energy: -0.042 local terms energy: -124.736518 where: bonds (distance) C4'-P energy: -25.325 bonds (distance) P-C4' energy: -17.134 flat angles C4'-P-C4' energy: -24.617 flat angles P-C4'-P energy: -17.376 tors. eta vs tors. theta energy: -40.284 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -481.589984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.589984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.133531 (E_RNA) where: Base-Base interactions energy: -368.160 where: short stacking energy: -131.869 Base-Backbone interact. energy: 0.097 local terms energy: -115.641302 where: bonds (distance) C4'-P energy: -21.455 bonds (distance) P-C4' energy: -16.523 flat angles C4'-P-C4' energy: -25.517 flat angles P-C4'-P energy: -13.295 tors. eta vs tors. theta energy: -38.851 Dist. restrs. and SS energy: 1.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -599.361696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.361696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.590463 (E_RNA) where: Base-Base interactions energy: -428.084 where: short stacking energy: -159.619 Base-Backbone interact. energy: -0.133 local terms energy: -171.373292 where: bonds (distance) C4'-P energy: -29.684 bonds (distance) P-C4' energy: -34.825 flat angles C4'-P-C4' energy: -31.313 flat angles P-C4'-P energy: -23.972 tors. eta vs tors. theta energy: -51.580 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: 5 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -592.516600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.516600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.690616 (E_RNA) where: Base-Base interactions energy: -428.197 where: short stacking energy: -161.431 Base-Backbone interact. energy: -0.014 local terms energy: -164.479848 where: bonds (distance) C4'-P energy: -29.758 bonds (distance) P-C4' energy: -29.734 flat angles C4'-P-C4' energy: -30.157 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -51.932 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: 3 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -594.970326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.970326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.241328 (E_RNA) where: Base-Base interactions energy: -434.035 where: short stacking energy: -162.752 Base-Backbone interact. energy: -0.001 local terms energy: -161.280415 where: bonds (distance) C4'-P energy: -30.553 bonds (distance) P-C4' energy: -28.136 flat angles C4'-P-C4' energy: -28.806 flat angles P-C4'-P energy: -25.554 tors. eta vs tors. theta energy: -48.232 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -568.277044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.277044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.676547 (E_RNA) where: Base-Base interactions energy: -421.048 where: short stacking energy: -154.607 Base-Backbone interact. energy: -0.011 local terms energy: -148.353246 where: bonds (distance) C4'-P energy: -28.862 bonds (distance) P-C4' energy: -24.041 flat angles C4'-P-C4' energy: -30.572 flat angles P-C4'-P energy: -16.446 tors. eta vs tors. theta energy: -48.432 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.735 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -567.707333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.707333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.219225 (E_RNA) where: Base-Base interactions energy: -417.428 where: short stacking energy: -160.038 Base-Backbone interact. energy: -0.748 local terms energy: -150.043252 where: bonds (distance) C4'-P energy: -20.516 bonds (distance) P-C4' energy: -24.774 flat angles C4'-P-C4' energy: -29.036 flat angles P-C4'-P energy: -25.654 tors. eta vs tors. theta energy: -50.062 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -534.307077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.307077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.569354 (E_RNA) where: Base-Base interactions energy: -400.472 where: short stacking energy: -136.271 Base-Backbone interact. energy: 1.279 local terms energy: -135.376910 where: bonds (distance) C4'-P energy: -23.578 bonds (distance) P-C4' energy: -17.918 flat angles C4'-P-C4' energy: -33.442 flat angles P-C4'-P energy: -20.519 tors. eta vs tors. theta energy: -39.919 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -503.831859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.831859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.450245 (E_RNA) where: Base-Base interactions energy: -373.283 where: short stacking energy: -149.255 Base-Backbone interact. energy: -0.338 local terms energy: -133.828744 where: bonds (distance) C4'-P energy: -19.660 bonds (distance) P-C4' energy: -31.351 flat angles C4'-P-C4' energy: -23.571 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -35.027 Dist. restrs. and SS energy: 3.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -502.438317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.438317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.431734 (E_RNA) where: Base-Base interactions energy: -368.180 where: short stacking energy: -136.579 Base-Backbone interact. energy: -1.026 local terms energy: -136.225748 where: bonds (distance) C4'-P energy: -29.494 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -27.651 flat angles P-C4'-P energy: -18.807 tors. eta vs tors. theta energy: -34.705 Dist. restrs. and SS energy: 2.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -505.809307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.809307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.541835 (E_RNA) where: Base-Base interactions energy: -379.849 where: short stacking energy: -142.283 Base-Backbone interact. energy: 1.452 local terms energy: -128.145550 where: bonds (distance) C4'-P energy: -19.181 bonds (distance) P-C4' energy: -26.684 flat angles C4'-P-C4' energy: -26.903 flat angles P-C4'-P energy: -16.032 tors. eta vs tors. theta energy: -39.345 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: 10, replica: 10 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -485.096933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.096933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.599443 (E_RNA) where: Base-Base interactions energy: -363.096 where: short stacking energy: -132.852 Base-Backbone interact. energy: -0.153 local terms energy: -124.350180 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -16.819 flat angles C4'-P-C4' energy: -24.508 flat angles P-C4'-P energy: -17.688 tors. eta vs tors. theta energy: -43.217 Dist. restrs. and SS energy: 2.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -608.341231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.341231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.421218 (E_RNA) where: Base-Base interactions energy: -435.457 where: short stacking energy: -166.559 Base-Backbone interact. energy: -0.603 local terms energy: -172.361710 where: bonds (distance) C4'-P energy: -31.620 bonds (distance) P-C4' energy: -31.025 flat angles C4'-P-C4' energy: -32.118 flat angles P-C4'-P energy: -26.449 tors. eta vs tors. theta energy: -51.149 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -595.256800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.256800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.344973 (E_RNA) where: Base-Base interactions energy: -436.685 where: short stacking energy: -161.063 Base-Backbone interact. energy: -0.003 local terms energy: -158.656371 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -28.614 flat angles C4'-P-C4' energy: -30.908 flat angles P-C4'-P energy: -26.029 tors. eta vs tors. theta energy: -49.116 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: 5 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -594.734104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.734104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.985893 (E_RNA) where: Base-Base interactions energy: -430.699 where: short stacking energy: -161.906 Base-Backbone interact. energy: -0.001 local terms energy: -164.286012 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -27.487 flat angles C4'-P-C4' energy: -31.493 flat angles P-C4'-P energy: -29.931 tors. eta vs tors. theta energy: -50.751 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: 4 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -573.509737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.509737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.693603 (E_RNA) where: Base-Base interactions energy: -422.260 where: short stacking energy: -155.975 Base-Backbone interact. energy: -0.001 local terms energy: -151.431978 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -26.839 flat angles C4'-P-C4' energy: -30.109 flat angles P-C4'-P energy: -18.871 tors. eta vs tors. theta energy: -48.965 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -562.248164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.248164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.383371 (E_RNA) where: Base-Base interactions energy: -409.775 where: short stacking energy: -152.771 Base-Backbone interact. energy: -0.015 local terms energy: -153.401286 where: bonds (distance) C4'-P energy: -26.932 bonds (distance) P-C4' energy: -27.173 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -19.571 tors. eta vs tors. theta energy: -47.838 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.808 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -530.614780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.614780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.969560 (E_RNA) where: Base-Base interactions energy: -404.852 where: short stacking energy: -144.012 Base-Backbone interact. energy: 1.856 local terms energy: -127.973643 where: bonds (distance) C4'-P energy: -17.118 bonds (distance) P-C4' energy: -27.032 flat angles C4'-P-C4' energy: -25.390 flat angles P-C4'-P energy: -18.817 tors. eta vs tors. theta energy: -39.617 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: 303 Temperature: 1.200000 Total energy: -500.775434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.775434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.854211 (E_RNA) where: Base-Base interactions energy: -368.365 where: short stacking energy: -136.664 Base-Backbone interact. energy: -0.067 local terms energy: -135.421518 where: bonds (distance) C4'-P energy: -26.993 bonds (distance) P-C4' energy: -22.362 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -17.319 tors. eta vs tors. theta energy: -38.247 Dist. restrs. and SS energy: 3.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -505.941954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.941954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.889185 (E_RNA) where: Base-Base interactions energy: -374.934 where: short stacking energy: -141.715 Base-Backbone interact. energy: 0.903 local terms energy: -137.006131 where: bonds (distance) C4'-P energy: -19.524 bonds (distance) P-C4' energy: -24.330 flat angles C4'-P-C4' energy: -32.134 flat angles P-C4'-P energy: -22.814 tors. eta vs tors. theta energy: -38.205 Dist. restrs. and SS energy: 3.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.148 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -492.789632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.789632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.154277 (E_RNA) where: Base-Base interactions energy: -379.719 where: short stacking energy: -135.760 Base-Backbone interact. energy: 0.201 local terms energy: -115.635906 where: bonds (distance) C4'-P energy: -17.286 bonds (distance) P-C4' energy: -18.890 flat angles C4'-P-C4' energy: -25.068 flat angles P-C4'-P energy: -17.828 tors. eta vs tors. theta energy: -36.565 Dist. restrs. and SS energy: 2.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -476.890838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.890838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.862794 (E_RNA) where: Base-Base interactions energy: -352.519 where: short stacking energy: -129.745 Base-Backbone interact. energy: 0.016 local terms energy: -129.358959 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -18.235 flat angles C4'-P-C4' energy: -29.637 flat angles P-C4'-P energy: -18.409 tors. eta vs tors. theta energy: -39.487 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: 3 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -607.216866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.216866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.278062 (E_RNA) where: Base-Base interactions energy: -444.265 where: short stacking energy: -169.881 Base-Backbone interact. energy: -0.019 local terms energy: -162.994357 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -32.052 flat angles C4'-P-C4' energy: -29.933 flat angles P-C4'-P energy: -24.729 tors. eta vs tors. theta energy: -51.433 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: 8 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -597.796615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.796615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.161682 (E_RNA) where: Base-Base interactions energy: -430.591 where: short stacking energy: -167.667 Base-Backbone interact. energy: -0.015 local terms energy: -167.556505 where: bonds (distance) C4'-P energy: -26.975 bonds (distance) P-C4' energy: -30.183 flat angles C4'-P-C4' energy: -33.845 flat angles P-C4'-P energy: -25.611 tors. eta vs tors. theta energy: -50.943 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: 5 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -599.415321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.415321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.568445 (E_RNA) where: Base-Base interactions energy: -434.628 where: short stacking energy: -163.299 Base-Backbone interact. energy: -0.124 local terms energy: -164.816428 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -33.028 flat angles C4'-P-C4' energy: -32.990 flat angles P-C4'-P energy: -24.897 tors. eta vs tors. theta energy: -50.805 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -575.920557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.920557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.168720 (E_RNA) where: Base-Base interactions energy: -421.895 where: short stacking energy: -161.526 Base-Backbone interact. energy: -0.001 local terms energy: -154.272781 where: bonds (distance) C4'-P energy: -27.401 bonds (distance) P-C4' energy: -26.459 flat angles C4'-P-C4' energy: -28.457 flat angles P-C4'-P energy: -22.669 tors. eta vs tors. theta energy: -49.287 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: 2 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -562.251420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.251420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.682079 (E_RNA) where: Base-Base interactions energy: -414.583 where: short stacking energy: -158.806 Base-Backbone interact. energy: -0.015 local terms energy: -148.084353 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -21.175 flat angles C4'-P-C4' energy: -29.989 flat angles P-C4'-P energy: -22.321 tors. eta vs tors. theta energy: -47.840 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -544.592349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.592349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.101848 (E_RNA) where: Base-Base interactions energy: -399.820 where: short stacking energy: -138.278 Base-Backbone interact. energy: -0.166 local terms energy: -145.115670 where: bonds (distance) C4'-P energy: -30.917 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -29.564 flat angles P-C4'-P energy: -20.940 tors. eta vs tors. theta energy: -36.911 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -511.214919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.214919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.840899 (E_RNA) where: Base-Base interactions energy: -380.555 where: short stacking energy: -142.864 Base-Backbone interact. energy: 2.138 local terms energy: -134.424491 where: bonds (distance) C4'-P energy: -15.149 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -30.902 flat angles P-C4'-P energy: -26.536 tors. eta vs tors. theta energy: -36.771 Dist. restrs. and SS energy: 1.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -511.327794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.327794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.718819 (E_RNA) where: Base-Base interactions energy: -386.213 where: short stacking energy: -143.808 Base-Backbone interact. energy: 3.974 local terms energy: -133.696368 where: bonds (distance) C4'-P energy: -24.834 bonds (distance) P-C4' energy: -22.538 flat angles C4'-P-C4' energy: -27.469 flat angles P-C4'-P energy: -19.434 tors. eta vs tors. theta energy: -39.421 Dist. restrs. and SS energy: 1.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.217 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -502.287206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.287206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.715144 (E_RNA) where: Base-Base interactions energy: -376.379 where: short stacking energy: -138.530 Base-Backbone interact. energy: -0.418 local terms energy: -129.918440 where: bonds (distance) C4'-P energy: -21.198 bonds (distance) P-C4' energy: -23.312 flat angles C4'-P-C4' energy: -27.785 flat angles P-C4'-P energy: -21.374 tors. eta vs tors. theta energy: -36.250 Dist. restrs. and SS energy: 4.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -490.295269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.295269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.851944 (E_RNA) where: Base-Base interactions energy: -372.521 where: short stacking energy: -141.807 Base-Backbone interact. energy: 0.784 local terms energy: -120.114935 where: bonds (distance) C4'-P energy: -21.681 bonds (distance) P-C4' energy: -20.853 flat angles C4'-P-C4' energy: -24.593 flat angles P-C4'-P energy: -14.361 tors. eta vs tors. theta energy: -38.627 Dist. restrs. and SS energy: 1.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -607.684663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.684663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.032609 (E_RNA) where: Base-Base interactions energy: -437.976 where: short stacking energy: -163.226 Base-Backbone interact. energy: -0.591 local terms energy: -169.626474 where: bonds (distance) C4'-P energy: -22.067 bonds (distance) P-C4' energy: -34.931 flat angles C4'-P-C4' energy: -34.322 flat angles P-C4'-P energy: -28.475 tors. eta vs tors. theta energy: -49.832 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -601.910328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.910328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.012475 (E_RNA) where: Base-Base interactions energy: -437.045 where: short stacking energy: -165.964 Base-Backbone interact. energy: -0.012 local terms energy: -164.955644 where: bonds (distance) C4'-P energy: -30.026 bonds (distance) P-C4' energy: -25.565 flat angles C4'-P-C4' energy: -34.691 flat angles P-C4'-P energy: -24.130 tors. eta vs tors. theta energy: -50.543 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: 5 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -603.025580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.025580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.344667 (E_RNA) where: Base-Base interactions energy: -434.250 where: short stacking energy: -163.364 Base-Backbone interact. energy: -0.005 local terms energy: -169.089095 where: bonds (distance) C4'-P energy: -29.911 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -34.602 flat angles P-C4'-P energy: -25.994 tors. eta vs tors. theta energy: -51.798 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: 4 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -583.795751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.795751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.967257 (E_RNA) where: Base-Base interactions energy: -431.838 where: short stacking energy: -160.460 Base-Backbone interact. energy: -0.008 local terms energy: -153.144981 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -23.989 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -50.285 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.024 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -552.969397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.969397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.642297 (E_RNA) where: Base-Base interactions energy: -417.368 where: short stacking energy: -153.948 Base-Backbone interact. energy: -0.053 local terms energy: -136.221367 where: bonds (distance) C4'-P energy: -15.138 bonds (distance) P-C4' energy: -28.321 flat angles C4'-P-C4' energy: -31.509 flat angles P-C4'-P energy: -14.606 tors. eta vs tors. theta energy: -46.646 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -538.034914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.034914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.591379 (E_RNA) where: Base-Base interactions energy: -403.405 where: short stacking energy: -141.771 Base-Backbone interact. energy: -0.216 local terms energy: -134.983904 where: bonds (distance) C4'-P energy: -21.838 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -21.757 tors. eta vs tors. theta energy: -36.284 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -508.531985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.531985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.747418 (E_RNA) where: Base-Base interactions energy: -371.148 where: short stacking energy: -144.544 Base-Backbone interact. energy: -0.044 local terms energy: -141.555110 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -30.377 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -35.882 Dist. restrs. and SS energy: 4.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -516.556165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.556165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.496701 (E_RNA) where: Base-Base interactions energy: -386.058 where: short stacking energy: -140.705 Base-Backbone interact. energy: -0.079 local terms energy: -131.360150 where: bonds (distance) C4'-P energy: -30.708 bonds (distance) P-C4' energy: -20.812 flat angles C4'-P-C4' energy: -23.117 flat angles P-C4'-P energy: -19.697 tors. eta vs tors. theta energy: -37.027 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: 9, replica: 9 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -501.198077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.198077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.953154 (E_RNA) where: Base-Base interactions energy: -373.753 where: short stacking energy: -137.489 Base-Backbone interact. energy: -0.706 local terms energy: -132.944265 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -30.257 flat angles C4'-P-C4' energy: -28.308 flat angles P-C4'-P energy: -13.373 tors. eta vs tors. theta energy: -38.402 Dist. restrs. and SS energy: 3.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.450 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -507.547595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.547595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.047792 (E_RNA) where: Base-Base interactions energy: -392.043 where: short stacking energy: -149.782 Base-Backbone interact. energy: -0.022 local terms energy: -116.752686 where: bonds (distance) C4'-P energy: -21.454 bonds (distance) P-C4' energy: -15.162 flat angles C4'-P-C4' energy: -26.175 flat angles P-C4'-P energy: -15.647 tors. eta vs tors. theta energy: -38.315 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.769 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -597.133390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.133390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.309318 (E_RNA) where: Base-Base interactions energy: -436.401 where: short stacking energy: -168.015 Base-Backbone interact. energy: -0.814 local terms energy: -160.094404 where: bonds (distance) C4'-P energy: -28.491 bonds (distance) P-C4' energy: -26.847 flat angles C4'-P-C4' energy: -32.694 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -48.778 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -595.056179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.056179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.476541 (E_RNA) where: Base-Base interactions energy: -437.408 where: short stacking energy: -166.473 Base-Backbone interact. energy: -0.000 local terms energy: -158.565496 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -29.338 flat angles C4'-P-C4' energy: -34.595 flat angles P-C4'-P energy: -18.821 tors. eta vs tors. theta energy: -51.378 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.497 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -582.488312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.488312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.939398 (E_RNA) where: Base-Base interactions energy: -427.581 where: short stacking energy: -160.729 Base-Backbone interact. energy: -0.633 local terms energy: -154.725302 where: bonds (distance) C4'-P energy: -21.553 bonds (distance) P-C4' energy: -31.639 flat angles C4'-P-C4' energy: -32.703 flat angles P-C4'-P energy: -21.187 tors. eta vs tors. theta energy: -47.644 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -586.634126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.634126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.908556 (E_RNA) where: Base-Base interactions energy: -421.724 where: short stacking energy: -164.110 Base-Backbone interact. energy: -0.000 local terms energy: -165.184264 where: bonds (distance) C4'-P energy: -26.533 bonds (distance) P-C4' energy: -30.278 flat angles C4'-P-C4' energy: -33.543 flat angles P-C4'-P energy: -24.020 tors. eta vs tors. theta energy: -50.810 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: 6 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -532.087025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.087025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.399727 (E_RNA) where: Base-Base interactions energy: -400.971 where: short stacking energy: -144.515 Base-Backbone interact. energy: 2.974 local terms energy: -135.402752 where: bonds (distance) C4'-P energy: -30.040 bonds (distance) P-C4' energy: -20.930 flat angles C4'-P-C4' energy: -26.792 flat angles P-C4'-P energy: -19.487 tors. eta vs tors. theta energy: -38.154 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: 6, replica: 2 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -569.333251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.333251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.493023 (E_RNA) where: Base-Base interactions energy: -418.659 where: short stacking energy: -158.983 Base-Backbone interact. energy: -0.065 local terms energy: -150.769636 where: bonds (distance) C4'-P energy: -25.727 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -28.321 flat angles P-C4'-P energy: -21.193 tors. eta vs tors. theta energy: -48.310 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -505.673215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.673215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.975263 (E_RNA) where: Base-Base interactions energy: -378.388 where: short stacking energy: -144.375 Base-Backbone interact. energy: 2.201 local terms energy: -132.031522 where: bonds (distance) C4'-P energy: -20.300 bonds (distance) P-C4' energy: -22.235 flat angles C4'-P-C4' energy: -25.703 flat angles P-C4'-P energy: -24.799 tors. eta vs tors. theta energy: -38.993 Dist. restrs. and SS energy: 2.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -501.431671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.431671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.293600 (E_RNA) where: Base-Base interactions energy: -368.963 where: short stacking energy: -134.086 Base-Backbone interact. energy: 0.765 local terms energy: -136.095556 where: bonds (distance) C4'-P energy: -17.295 bonds (distance) P-C4' energy: -33.289 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -35.547 Dist. restrs. and SS energy: 2.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -511.901645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.901645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.577790 (E_RNA) where: Base-Base interactions energy: -381.822 where: short stacking energy: -136.734 Base-Backbone interact. energy: 0.110 local terms energy: -133.032399 where: bonds (distance) C4'-P energy: -28.354 bonds (distance) P-C4' energy: -23.615 flat angles C4'-P-C4' energy: -20.582 flat angles P-C4'-P energy: -18.146 tors. eta vs tors. theta energy: -42.335 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.167 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -482.918365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.918365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.457514 (E_RNA) where: Base-Base interactions energy: -366.612 where: short stacking energy: -134.475 Base-Backbone interact. energy: -0.312 local terms energy: -118.934138 where: bonds (distance) C4'-P energy: -18.556 bonds (distance) P-C4' energy: -15.006 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -20.133 tors. eta vs tors. theta energy: -34.184 Dist. restrs. and SS energy: 2.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.401 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -593.454292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.454292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.622824 (E_RNA) where: Base-Base interactions energy: -434.543 where: short stacking energy: -165.437 Base-Backbone interact. energy: -0.174 local terms energy: -158.905691 where: bonds (distance) C4'-P energy: -25.462 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -33.063 flat angles P-C4'-P energy: -27.383 tors. eta vs tors. theta energy: -46.391 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: 3 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -599.447435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.447435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.650584 (E_RNA) where: Base-Base interactions energy: -438.642 where: short stacking energy: -165.267 Base-Backbone interact. energy: -0.122 local terms energy: -161.038312 where: bonds (distance) C4'-P energy: -27.297 bonds (distance) P-C4' energy: -29.894 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -49.341 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -587.768981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.768981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.838025 (E_RNA) where: Base-Base interactions energy: -435.339 where: short stacking energy: -163.299 Base-Backbone interact. energy: -0.002 local terms energy: -152.497432 where: bonds (distance) C4'-P energy: -25.567 bonds (distance) P-C4' energy: -29.422 flat angles C4'-P-C4' energy: -30.061 flat angles P-C4'-P energy: -20.743 tors. eta vs tors. theta energy: -46.704 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -588.481819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.481819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.790471 (E_RNA) where: Base-Base interactions energy: -431.175 where: short stacking energy: -166.526 Base-Backbone interact. energy: -0.009 local terms energy: -158.101315 where: bonds (distance) C4'-P energy: -28.403 bonds (distance) P-C4' energy: -23.199 flat angles C4'-P-C4' energy: -32.722 flat angles P-C4'-P energy: -24.105 tors. eta vs tors. theta energy: -49.673 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.495 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -526.572366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.572366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.712897 (E_RNA) where: Base-Base interactions energy: -399.662 where: short stacking energy: -143.015 Base-Backbone interact. energy: 0.885 local terms energy: -130.936021 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -21.248 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -17.898 tors. eta vs tors. theta energy: -36.224 Dist. restrs. and SS energy: 3.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -560.060170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.060170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.355904 (E_RNA) where: Base-Base interactions energy: -411.166 where: short stacking energy: -153.652 Base-Backbone interact. energy: -0.010 local terms energy: -149.180234 where: bonds (distance) C4'-P energy: -21.155 bonds (distance) P-C4' energy: -29.307 flat angles C4'-P-C4' energy: -25.278 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -50.601 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -532.077523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.077523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.932997 (E_RNA) where: Base-Base interactions energy: -394.910 where: short stacking energy: -144.707 Base-Backbone interact. energy: 1.704 local terms energy: -139.726639 where: bonds (distance) C4'-P energy: -26.644 bonds (distance) P-C4' energy: -20.870 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -21.762 tors. eta vs tors. theta energy: -40.356 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: 8, replica: 10 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -522.347636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.347636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.976567 (E_RNA) where: Base-Base interactions energy: -390.175 where: short stacking energy: -147.206 Base-Backbone interact. energy: -0.093 local terms energy: -133.047664 where: bonds (distance) C4'-P energy: -17.412 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -25.257 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -42.569 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -505.918689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.918689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.077126 (E_RNA) where: Base-Base interactions energy: -366.200 where: short stacking energy: -137.354 Base-Backbone interact. energy: 0.178 local terms energy: -141.055460 where: bonds (distance) C4'-P energy: -20.297 bonds (distance) P-C4' energy: -31.502 flat angles C4'-P-C4' energy: -32.642 flat angles P-C4'-P energy: -21.259 tors. eta vs tors. theta energy: -35.356 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: 10, replica: 9 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -471.997464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.997464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.643631 (E_RNA) where: Base-Base interactions energy: -352.583 where: short stacking energy: -131.529 Base-Backbone interact. energy: 1.111 local terms energy: -125.171747 where: bonds (distance) C4'-P energy: -23.592 bonds (distance) P-C4' energy: -18.015 flat angles C4'-P-C4' energy: -27.402 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -35.005 Dist. restrs. and SS energy: 4.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -600.003692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.003692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.059715 (E_RNA) where: Base-Base interactions energy: -435.122 where: short stacking energy: -160.993 Base-Backbone interact. energy: -0.001 local terms energy: -164.936884 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -32.602 flat angles C4'-P-C4' energy: -33.826 flat angles P-C4'-P energy: -22.338 tors. eta vs tors. theta energy: -51.033 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -599.526217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.526217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.674918 (E_RNA) where: Base-Base interactions energy: -435.730 where: short stacking energy: -162.283 Base-Backbone interact. energy: -0.303 local terms energy: -163.642102 where: bonds (distance) C4'-P energy: -27.393 bonds (distance) P-C4' energy: -28.134 flat angles C4'-P-C4' energy: -30.695 flat angles P-C4'-P energy: -25.732 tors. eta vs tors. theta energy: -51.688 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -586.388065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.388065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.791059 (E_RNA) where: Base-Base interactions energy: -432.594 where: short stacking energy: -166.558 Base-Backbone interact. energy: -0.076 local terms energy: -154.121362 where: bonds (distance) C4'-P energy: -22.437 bonds (distance) P-C4' energy: -27.081 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -23.778 tors. eta vs tors. theta energy: -49.974 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: 4 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -582.792700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.792700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.860901 (E_RNA) where: Base-Base interactions energy: -425.517 where: short stacking energy: -159.367 Base-Backbone interact. energy: -0.001 local terms energy: -157.342587 where: bonds (distance) C4'-P energy: -19.434 bonds (distance) P-C4' energy: -30.572 flat angles C4'-P-C4' energy: -32.141 flat angles P-C4'-P energy: -25.930 tors. eta vs tors. theta energy: -49.264 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -572.636784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.636784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.187494 (E_RNA) where: Base-Base interactions energy: -423.311 where: short stacking energy: -163.295 Base-Backbone interact. energy: -0.056 local terms energy: -149.820806 where: bonds (distance) C4'-P energy: -27.912 bonds (distance) P-C4' energy: -21.355 flat angles C4'-P-C4' energy: -31.838 flat angles P-C4'-P energy: -17.944 tors. eta vs tors. theta energy: -50.772 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -550.372133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.372133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.832535 (E_RNA) where: Base-Base interactions energy: -410.045 where: short stacking energy: -146.553 Base-Backbone interact. energy: -0.247 local terms energy: -141.540207 where: bonds (distance) C4'-P energy: -28.928 bonds (distance) P-C4' energy: -25.687 flat angles C4'-P-C4' energy: -28.629 flat angles P-C4'-P energy: -20.717 tors. eta vs tors. theta energy: -37.579 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: 10 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -534.550097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.550097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.949290 (E_RNA) where: Base-Base interactions energy: -407.009 where: short stacking energy: -150.881 Base-Backbone interact. energy: 0.850 local terms energy: -128.790089 where: bonds (distance) C4'-P energy: -21.942 bonds (distance) P-C4' energy: -19.516 flat angles C4'-P-C4' energy: -26.089 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: -41.024 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: 308 Temperature: 1.250000 Total energy: -511.745800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.745800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.564588 (E_RNA) where: Base-Base interactions energy: -368.692 where: short stacking energy: -139.299 Base-Backbone interact. energy: 0.712 local terms energy: -145.584138 where: bonds (distance) C4'-P energy: -27.239 bonds (distance) P-C4' energy: -24.304 flat angles C4'-P-C4' energy: -31.244 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -39.664 Dist. restrs. and SS energy: 1.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -500.937032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.937032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.134252 (E_RNA) where: Base-Base interactions energy: -370.510 where: short stacking energy: -131.667 Base-Backbone interact. energy: -0.726 local terms energy: -130.897840 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -24.653 flat angles C4'-P-C4' energy: -31.379 flat angles P-C4'-P energy: -14.183 tors. eta vs tors. theta energy: -36.033 Dist. restrs. and SS energy: 1.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -474.220497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.220497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.683649 (E_RNA) where: Base-Base interactions energy: -355.690 where: short stacking energy: -128.560 Base-Backbone interact. energy: -0.440 local terms energy: -120.553751 where: bonds (distance) C4'-P energy: -19.805 bonds (distance) P-C4' energy: -19.213 flat angles C4'-P-C4' energy: -24.312 flat angles P-C4'-P energy: -18.889 tors. eta vs tors. theta energy: -38.335 Dist. restrs. and SS energy: 2.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -601.866887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.866887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.012568 (E_RNA) where: Base-Base interactions energy: -439.412 where: short stacking energy: -164.859 Base-Backbone interact. energy: -0.165 local terms energy: -163.254584 where: bonds (distance) C4'-P energy: -31.836 bonds (distance) P-C4' energy: -26.197 flat angles C4'-P-C4' energy: -31.771 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -51.733 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.819 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -595.529823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.529823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.678926 (E_RNA) where: Base-Base interactions energy: -437.683 where: short stacking energy: -163.613 Base-Backbone interact. energy: -0.313 local terms energy: -157.682518 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -29.032 flat angles C4'-P-C4' energy: -32.733 flat angles P-C4'-P energy: -22.891 tors. eta vs tors. theta energy: -50.944 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -590.957746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.957746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.317421 (E_RNA) where: Base-Base interactions energy: -433.741 where: short stacking energy: -164.478 Base-Backbone interact. energy: -1.019 local terms energy: -156.557862 where: bonds (distance) C4'-P energy: -23.575 bonds (distance) P-C4' energy: -22.943 flat angles C4'-P-C4' energy: -32.135 flat angles P-C4'-P energy: -25.186 tors. eta vs tors. theta energy: -52.719 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: 2 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -583.146281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.146281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.294482 (E_RNA) where: Base-Base interactions energy: -433.801 where: short stacking energy: -162.115 Base-Backbone interact. energy: -0.011 local terms energy: -149.483083 where: bonds (distance) C4'-P energy: -22.571 bonds (distance) P-C4' energy: -27.769 flat angles C4'-P-C4' energy: -31.664 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: -48.235 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -572.532341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.532341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.848984 (E_RNA) where: Base-Base interactions energy: -425.029 where: short stacking energy: -163.449 Base-Backbone interact. energy: -0.002 local terms energy: -147.818015 where: bonds (distance) C4'-P energy: -17.215 bonds (distance) P-C4' energy: -27.963 flat angles C4'-P-C4' energy: -32.122 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -48.335 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: 309 Temperature: 1.150000 Total energy: -548.189954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.189954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.775625 (E_RNA) where: Base-Base interactions energy: -411.117 where: short stacking energy: -149.491 Base-Backbone interact. energy: -0.179 local terms energy: -137.479650 where: bonds (distance) C4'-P energy: -29.038 bonds (distance) P-C4' energy: -13.875 flat angles C4'-P-C4' energy: -32.796 flat angles P-C4'-P energy: -18.987 tors. eta vs tors. theta energy: -42.783 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -541.133210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.133210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.269306 (E_RNA) where: Base-Base interactions energy: -403.543 where: short stacking energy: -151.335 Base-Backbone interact. energy: 0.564 local terms energy: -138.290309 where: bonds (distance) C4'-P energy: -27.630 bonds (distance) P-C4' energy: -21.737 flat angles C4'-P-C4' energy: -29.003 flat angles P-C4'-P energy: -18.836 tors. eta vs tors. theta energy: -41.084 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: 8, replica: 7 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -504.982625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.982625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.025155 (E_RNA) where: Base-Base interactions energy: -378.084 where: short stacking energy: -139.289 Base-Backbone interact. energy: -0.330 local terms energy: -129.611175 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -26.738 flat angles C4'-P-C4' energy: -26.282 flat angles P-C4'-P energy: -9.826 tors. eta vs tors. theta energy: -42.476 Dist. restrs. and SS energy: 3.043 (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: 1 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -495.479127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.479127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.479870 (E_RNA) where: Base-Base interactions energy: -377.873 where: short stacking energy: -132.309 Base-Backbone interact. energy: -0.233 local terms energy: -118.372937 where: bonds (distance) C4'-P energy: -20.072 bonds (distance) P-C4' energy: -27.134 flat angles C4'-P-C4' energy: -22.252 flat angles P-C4'-P energy: -13.580 tors. eta vs tors. theta energy: -35.335 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -492.712958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.712958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.051709 (E_RNA) where: Base-Base interactions energy: -365.404 where: short stacking energy: -135.140 Base-Backbone interact. energy: 0.545 local terms energy: -132.816886 where: bonds (distance) C4'-P energy: -19.204 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -27.248 flat angles P-C4'-P energy: -21.099 tors. eta vs tors. theta energy: -36.859 Dist. restrs. and SS energy: 4.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.624 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -596.364266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.364266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.850178 (E_RNA) where: Base-Base interactions energy: -432.035 where: short stacking energy: -160.388 Base-Backbone interact. energy: -0.001 local terms energy: -164.814108 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -29.377 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -26.627 tors. eta vs tors. theta energy: -49.495 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -599.491828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.491828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.734513 (E_RNA) where: Base-Base interactions energy: -440.138 where: short stacking energy: -164.277 Base-Backbone interact. energy: -0.004 local terms energy: -160.607161 where: bonds (distance) C4'-P energy: -28.206 bonds (distance) P-C4' energy: -30.054 flat angles C4'-P-C4' energy: -31.428 flat angles P-C4'-P energy: -22.202 tors. eta vs tors. theta energy: -48.717 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.014 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -588.199326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.199326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.486303 (E_RNA) where: Base-Base interactions energy: -421.641 where: short stacking energy: -161.488 Base-Backbone interact. energy: -0.010 local terms energy: -166.835341 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -31.844 flat angles C4'-P-C4' energy: -33.008 flat angles P-C4'-P energy: -22.727 tors. eta vs tors. theta energy: -51.581 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: 310 Temperature: 1.050000 Total energy: -572.309128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.309128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.769852 (E_RNA) where: Base-Base interactions energy: -418.288 where: short stacking energy: -154.112 Base-Backbone interact. energy: -0.001 local terms energy: -154.481416 where: bonds (distance) C4'-P energy: -27.526 bonds (distance) P-C4' energy: -28.973 flat angles C4'-P-C4' energy: -31.878 flat angles P-C4'-P energy: -19.107 tors. eta vs tors. theta energy: -46.999 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -542.938944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.938944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.636474 (E_RNA) where: Base-Base interactions energy: -402.949 where: short stacking energy: -144.472 Base-Backbone interact. energy: 0.245 local terms energy: -140.932614 where: bonds (distance) C4'-P energy: -29.458 bonds (distance) P-C4' energy: -29.221 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -12.697 tors. eta vs tors. theta energy: -39.249 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -562.554222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.554222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.912391 (E_RNA) where: Base-Base interactions energy: -425.504 where: short stacking energy: -160.866 Base-Backbone interact. energy: -0.002 local terms energy: -137.405988 where: bonds (distance) C4'-P energy: -20.246 bonds (distance) P-C4' energy: -25.475 flat angles C4'-P-C4' energy: -25.064 flat angles P-C4'-P energy: -19.388 tors. eta vs tors. theta energy: -47.233 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -541.912663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.912663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.330781 (E_RNA) where: Base-Base interactions energy: -414.338 where: short stacking energy: -153.892 Base-Backbone interact. energy: 1.342 local terms energy: -129.334650 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -22.208 flat angles C4'-P-C4' energy: -27.741 flat angles P-C4'-P energy: -17.031 tors. eta vs tors. theta energy: -39.320 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -499.870545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.870545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.925375 (E_RNA) where: Base-Base interactions energy: -373.801 where: short stacking energy: -137.110 Base-Backbone interact. energy: 1.068 local terms energy: -131.192529 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -23.770 flat angles C4'-P-C4' energy: -27.652 flat angles P-C4'-P energy: -16.294 tors. eta vs tors. theta energy: -39.473 Dist. restrs. and SS energy: 4.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -480.906859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.906859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.308988 (E_RNA) where: Base-Base interactions energy: -368.568 where: short stacking energy: -141.366 Base-Backbone interact. energy: 0.056 local terms energy: -115.797140 where: bonds (distance) C4'-P energy: -17.715 bonds (distance) P-C4' energy: -17.212 flat angles C4'-P-C4' energy: -21.243 flat angles P-C4'-P energy: -18.662 tors. eta vs tors. theta energy: -40.966 Dist. restrs. and SS energy: 3.402 (S_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: 310 Temperature: 1.350000 Total energy: -487.969892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.969892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.409617 (E_RNA) where: Base-Base interactions energy: -365.524 where: short stacking energy: -132.801 Base-Backbone interact. energy: 2.355 local terms energy: -126.240750 where: bonds (distance) C4'-P energy: -18.700 bonds (distance) P-C4' energy: -25.136 flat angles C4'-P-C4' energy: -27.596 flat angles P-C4'-P energy: -15.625 tors. eta vs tors. theta energy: -39.185 Dist. restrs. and SS energy: 1.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -598.686621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.686621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.984092 (E_RNA) where: Base-Base interactions energy: -439.497 where: short stacking energy: -165.979 Base-Backbone interact. energy: -0.581 local terms energy: -158.906376 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -32.347 flat angles C4'-P-C4' energy: -32.137 flat angles P-C4'-P energy: -20.615 tors. eta vs tors. theta energy: -48.649 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -608.006455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.006455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.440760 (E_RNA) where: Base-Base interactions energy: -435.479 where: short stacking energy: -167.757 Base-Backbone interact. energy: -0.001 local terms energy: -172.960560 where: bonds (distance) C4'-P energy: -26.803 bonds (distance) P-C4' energy: -31.119 flat angles C4'-P-C4' energy: -36.870 flat angles P-C4'-P energy: -25.939 tors. eta vs tors. theta energy: -52.230 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: 3 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -593.852192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.852192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.978911 (E_RNA) where: Base-Base interactions energy: -434.286 where: short stacking energy: -162.343 Base-Backbone interact. energy: -0.002 local terms energy: -162.546601 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -30.289 flat angles C4'-P-C4' energy: -34.354 flat angles P-C4'-P energy: -24.467 tors. eta vs tors. theta energy: -49.099 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.855 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -578.901707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.901707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.149623 (E_RNA) where: Base-Base interactions energy: -414.181 where: short stacking energy: -153.053 Base-Backbone interact. energy: -0.791 local terms energy: -164.177267 where: bonds (distance) C4'-P energy: -25.822 bonds (distance) P-C4' energy: -30.433 flat angles C4'-P-C4' energy: -33.445 flat angles P-C4'-P energy: -24.760 tors. eta vs tors. theta energy: -49.718 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: 6 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -544.104742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.104742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.917010 (E_RNA) where: Base-Base interactions energy: -403.925 where: short stacking energy: -146.280 Base-Backbone interact. energy: 0.025 local terms energy: -141.017104 where: bonds (distance) C4'-P energy: -24.110 bonds (distance) P-C4' energy: -27.938 flat angles C4'-P-C4' energy: -27.421 flat angles P-C4'-P energy: -23.435 tors. eta vs tors. theta energy: -38.113 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: 10 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -547.604580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.604580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.751215 (E_RNA) where: Base-Base interactions energy: -411.718 where: short stacking energy: -152.933 Base-Backbone interact. energy: 0.807 local terms energy: -136.839712 where: bonds (distance) C4'-P energy: -19.184 bonds (distance) P-C4' energy: -24.215 flat angles C4'-P-C4' energy: -30.289 flat angles P-C4'-P energy: -20.919 tors. eta vs tors. theta energy: -42.233 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -554.947343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.947343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.329146 (E_RNA) where: Base-Base interactions energy: -410.806 where: short stacking energy: -155.130 Base-Backbone interact. energy: -0.000 local terms energy: -144.522486 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -20.836 flat angles C4'-P-C4' energy: -30.545 flat angles P-C4'-P energy: -21.339 tors. eta vs tors. theta energy: -46.205 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: 311 Temperature: 1.250000 Total energy: -507.541296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.541296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.225600 (E_RNA) where: Base-Base interactions energy: -380.868 where: short stacking energy: -136.322 Base-Backbone interact. energy: -0.101 local terms energy: -127.372427 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -23.534 flat angles C4'-P-C4' energy: -22.925 flat angles P-C4'-P energy: -16.964 tors. eta vs tors. theta energy: -39.991 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -506.470664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.470664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.382782 (E_RNA) where: Base-Base interactions energy: -388.296 where: short stacking energy: -142.611 Base-Backbone interact. energy: -0.087 local terms energy: -120.999978 where: bonds (distance) C4'-P energy: -20.948 bonds (distance) P-C4' energy: -16.235 flat angles C4'-P-C4' energy: -21.878 flat angles P-C4'-P energy: -26.077 tors. eta vs tors. theta energy: -35.862 Dist. restrs. and SS energy: 2.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -504.306665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.306665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.385512 (E_RNA) where: Base-Base interactions energy: -374.296 where: short stacking energy: -140.333 Base-Backbone interact. energy: 0.807 local terms energy: -131.897275 where: bonds (distance) C4'-P energy: -14.871 bonds (distance) P-C4' energy: -27.416 flat angles C4'-P-C4' energy: -32.342 flat angles P-C4'-P energy: -18.673 tors. eta vs tors. theta energy: -38.596 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -605.228502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.228502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.510223 (E_RNA) where: Base-Base interactions energy: -441.026 where: short stacking energy: -171.396 Base-Backbone interact. energy: -0.001 local terms energy: -164.483138 where: bonds (distance) C4'-P energy: -27.993 bonds (distance) P-C4' energy: -27.629 flat angles C4'-P-C4' energy: -33.693 flat angles P-C4'-P energy: -23.207 tors. eta vs tors. theta energy: -51.962 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -588.471884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.471884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.565115 (E_RNA) where: Base-Base interactions energy: -430.939 where: short stacking energy: -162.320 Base-Backbone interact. energy: -0.002 local terms energy: -157.623829 where: bonds (distance) C4'-P energy: -23.989 bonds (distance) P-C4' energy: -26.754 flat angles C4'-P-C4' energy: -33.017 flat angles P-C4'-P energy: -25.950 tors. eta vs tors. theta energy: -47.914 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: 3, replica: 2 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -590.539007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.539007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.931123 (E_RNA) where: Base-Base interactions energy: -423.997 where: short stacking energy: -160.481 Base-Backbone interact. energy: -0.001 local terms energy: -166.933748 where: bonds (distance) C4'-P energy: -27.893 bonds (distance) P-C4' energy: -32.439 flat angles C4'-P-C4' energy: -32.366 flat angles P-C4'-P energy: -24.338 tors. eta vs tors. theta energy: -49.898 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -585.719227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.719227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.904957 (E_RNA) where: Base-Base interactions energy: -431.461 where: short stacking energy: -160.064 Base-Backbone interact. energy: -0.001 local terms energy: -155.602627 where: bonds (distance) C4'-P energy: -29.891 bonds (distance) P-C4' energy: -25.831 flat angles C4'-P-C4' energy: -25.893 flat angles P-C4'-P energy: -25.206 tors. eta vs tors. theta energy: -48.781 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.160 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -546.661632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.661632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.900739 (E_RNA) where: Base-Base interactions energy: -406.111 where: short stacking energy: -149.836 Base-Backbone interact. energy: -0.032 local terms energy: -142.392257 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -28.874 flat angles C4'-P-C4' energy: -29.254 flat angles P-C4'-P energy: -17.848 tors. eta vs tors. theta energy: -41.727 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.635 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -541.173078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.173078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.726030 (E_RNA) where: Base-Base interactions energy: -399.919 where: short stacking energy: -148.025 Base-Backbone interact. energy: 3.545 local terms energy: -145.351127 where: bonds (distance) C4'-P energy: -19.447 bonds (distance) P-C4' energy: -30.902 flat angles C4'-P-C4' energy: -32.524 flat angles P-C4'-P energy: -23.457 tors. eta vs tors. theta energy: -39.022 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -554.972381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.972381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.524632 (E_RNA) where: Base-Base interactions energy: -417.078 where: short stacking energy: -154.035 Base-Backbone interact. energy: -0.001 local terms energy: -138.445148 where: bonds (distance) C4'-P energy: -16.605 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -31.360 flat angles P-C4'-P energy: -19.100 tors. eta vs tors. theta energy: -48.466 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -515.379656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.379656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.803794 (E_RNA) where: Base-Base interactions energy: -395.910 where: short stacking energy: -135.457 Base-Backbone interact. energy: 1.088 local terms energy: -120.982056 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -18.791 flat angles C4'-P-C4' energy: -20.921 flat angles P-C4'-P energy: -16.983 tors. eta vs tors. theta energy: -38.715 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -505.526987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.526987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.383817 (E_RNA) where: Base-Base interactions energy: -365.259 where: short stacking energy: -136.642 Base-Backbone interact. energy: -0.289 local terms energy: -140.835801 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -28.906 flat angles C4'-P-C4' energy: -26.060 flat angles P-C4'-P energy: -20.839 tors. eta vs tors. theta energy: -39.720 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -481.959770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.959770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.160860 (E_RNA) where: Base-Base interactions energy: -355.060 where: short stacking energy: -128.794 Base-Backbone interact. energy: -0.647 local terms energy: -131.454075 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -25.380 flat angles C4'-P-C4' energy: -28.405 flat angles P-C4'-P energy: -18.399 tors. eta vs tors. theta energy: -35.698 Dist. restrs. and SS energy: 5.201 (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: 5 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -609.226620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.226620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.516648 (E_RNA) where: Base-Base interactions energy: -442.551 where: short stacking energy: -169.051 Base-Backbone interact. energy: -0.001 local terms energy: -166.964181 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -28.368 flat angles C4'-P-C4' energy: -34.835 flat angles P-C4'-P energy: -24.840 tors. eta vs tors. theta energy: -50.836 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: 2 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -588.615888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.615888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.782259 (E_RNA) where: Base-Base interactions energy: -426.777 where: short stacking energy: -164.344 Base-Backbone interact. energy: -0.418 local terms energy: -161.587915 where: bonds (distance) C4'-P energy: -26.718 bonds (distance) P-C4' energy: -26.851 flat angles C4'-P-C4' energy: -32.202 flat angles P-C4'-P energy: -25.707 tors. eta vs tors. theta energy: -50.110 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: 8 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -576.576667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.576667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.956386 (E_RNA) where: Base-Base interactions energy: -419.265 where: short stacking energy: -155.613 Base-Backbone interact. energy: -0.089 local terms energy: -157.601621 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -31.014 flat angles C4'-P-C4' energy: -31.759 flat angles P-C4'-P energy: -18.786 tors. eta vs tors. theta energy: -48.776 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -563.491191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.491191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.740240 (E_RNA) where: Base-Base interactions energy: -412.311 where: short stacking energy: -150.846 Base-Backbone interact. energy: -0.035 local terms energy: -151.890525 where: bonds (distance) C4'-P energy: -25.743 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -33.139 flat angles P-C4'-P energy: -26.428 tors. eta vs tors. theta energy: -41.858 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.496 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -573.408872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.408872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.203771 (E_RNA) where: Base-Base interactions energy: -414.369 where: short stacking energy: -156.677 Base-Backbone interact. energy: -0.000 local terms energy: -159.834652 where: bonds (distance) C4'-P energy: -24.669 bonds (distance) P-C4' energy: -32.715 flat angles C4'-P-C4' energy: -31.693 flat angles P-C4'-P energy: -21.657 tors. eta vs tors. theta energy: -49.100 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -566.321225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.321225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.392751 (E_RNA) where: Base-Base interactions energy: -410.766 where: short stacking energy: -150.877 Base-Backbone interact. energy: -0.001 local terms energy: -155.625209 where: bonds (distance) C4'-P energy: -24.288 bonds (distance) P-C4' energy: -34.207 flat angles C4'-P-C4' energy: -26.972 flat angles P-C4'-P energy: -23.035 tors. eta vs tors. theta energy: -47.122 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: 7, replica: 6 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -518.952222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.952222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.299359 (E_RNA) where: Base-Base interactions energy: -388.485 where: short stacking energy: -140.048 Base-Backbone interact. energy: 1.076 local terms energy: -131.890510 where: bonds (distance) C4'-P energy: -16.572 bonds (distance) P-C4' energy: -31.424 flat angles C4'-P-C4' energy: -28.752 flat angles P-C4'-P energy: -15.467 tors. eta vs tors. theta energy: -39.675 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: 1 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -504.647487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.647487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.330251 (E_RNA) where: Base-Base interactions energy: -381.012 where: short stacking energy: -137.951 Base-Backbone interact. energy: 2.614 local terms energy: -126.932647 where: bonds (distance) C4'-P energy: -17.919 bonds (distance) P-C4' energy: -21.998 flat angles C4'-P-C4' energy: -27.308 flat angles P-C4'-P energy: -20.402 tors. eta vs tors. theta energy: -39.306 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -503.108097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.108097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.798989 (E_RNA) where: Base-Base interactions energy: -382.307 where: short stacking energy: -134.054 Base-Backbone interact. energy: 2.749 local terms energy: -124.241597 where: bonds (distance) C4'-P energy: -21.204 bonds (distance) P-C4' energy: -26.534 flat angles C4'-P-C4' energy: -23.575 flat angles P-C4'-P energy: -19.117 tors. eta vs tors. theta energy: -33.812 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: 10, replica: 7 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -481.052543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.052543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.263825 (E_RNA) where: Base-Base interactions energy: -356.560 where: short stacking energy: -133.457 Base-Backbone interact. energy: -0.050 local terms energy: -126.653952 where: bonds (distance) C4'-P energy: -19.156 bonds (distance) P-C4' energy: -18.347 flat angles C4'-P-C4' energy: -29.097 flat angles P-C4'-P energy: -23.831 tors. eta vs tors. theta energy: -36.223 Dist. restrs. and SS energy: 2.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -601.865572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.865572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.933209 (E_RNA) where: Base-Base interactions energy: -443.316 where: short stacking energy: -172.237 Base-Backbone interact. energy: 0.913 local terms energy: -159.529869 where: bonds (distance) C4'-P energy: -29.076 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -33.366 flat angles P-C4'-P energy: -21.950 tors. eta vs tors. theta energy: -50.308 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: 2 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -600.563836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.563836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.806524 (E_RNA) where: Base-Base interactions energy: -439.325 where: short stacking energy: -166.404 Base-Backbone interact. energy: -0.003 local terms energy: -161.479372 where: bonds (distance) C4'-P energy: -29.289 bonds (distance) P-C4' energy: -28.190 flat angles C4'-P-C4' energy: -29.296 flat angles P-C4'-P energy: -26.063 tors. eta vs tors. theta energy: -48.641 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -572.322416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.322416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.456992 (E_RNA) where: Base-Base interactions energy: -416.850 where: short stacking energy: -152.350 Base-Backbone interact. energy: -0.051 local terms energy: -156.303238 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -29.697 flat angles C4'-P-C4' energy: -32.092 flat angles P-C4'-P energy: -23.349 tors. eta vs tors. theta energy: -43.288 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.747 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -585.316569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.316569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.749386 (E_RNA) where: Base-Base interactions energy: -426.893 where: short stacking energy: -162.551 Base-Backbone interact. energy: -0.134 local terms energy: -158.722038 where: bonds (distance) C4'-P energy: -26.714 bonds (distance) P-C4' energy: -29.201 flat angles C4'-P-C4' energy: -28.205 flat angles P-C4'-P energy: -26.503 tors. eta vs tors. theta energy: -48.100 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -575.495910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.495910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.843853 (E_RNA) where: Base-Base interactions energy: -418.774 where: short stacking energy: -159.682 Base-Backbone interact. energy: -0.004 local terms energy: -157.065742 where: bonds (distance) C4'-P energy: -26.235 bonds (distance) P-C4' energy: -28.774 flat angles C4'-P-C4' energy: -29.995 flat angles P-C4'-P energy: -24.457 tors. eta vs tors. theta energy: -47.605 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: 3 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -576.265230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.265230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.752367 (E_RNA) where: Base-Base interactions energy: -423.034 where: short stacking energy: -161.053 Base-Backbone interact. energy: -0.015 local terms energy: -153.702476 where: bonds (distance) C4'-P energy: -22.862 bonds (distance) P-C4' energy: -24.834 flat angles C4'-P-C4' energy: -31.902 flat angles P-C4'-P energy: -23.310 tors. eta vs tors. theta energy: -50.794 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: 1 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -524.344823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.344823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.000515 (E_RNA) where: Base-Base interactions energy: -390.575 where: short stacking energy: -137.691 Base-Backbone interact. energy: -0.001 local terms energy: -134.424839 where: bonds (distance) C4'-P energy: -21.667 bonds (distance) P-C4' energy: -22.748 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -19.218 tors. eta vs tors. theta energy: -40.135 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -509.152670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.152670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.359046 (E_RNA) where: Base-Base interactions energy: -375.776 where: short stacking energy: -144.003 Base-Backbone interact. energy: -0.386 local terms energy: -136.196374 where: bonds (distance) C4'-P energy: -18.512 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -30.284 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -40.691 Dist. restrs. and SS energy: 3.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -496.469306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.469306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.503423 (E_RNA) where: Base-Base interactions energy: -371.304 where: short stacking energy: -138.506 Base-Backbone interact. energy: -0.035 local terms energy: -127.989300 where: bonds (distance) C4'-P energy: -17.179 bonds (distance) P-C4' energy: -26.412 flat angles C4'-P-C4' energy: -24.427 flat angles P-C4'-P energy: -21.594 tors. eta vs tors. theta energy: -38.376 Dist. restrs. and SS energy: 2.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.825 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -483.150000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.150000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.930585 (E_RNA) where: Base-Base interactions energy: -362.764 where: short stacking energy: -135.705 Base-Backbone interact. energy: 0.102 local terms energy: -124.268219 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -23.393 flat angles C4'-P-C4' energy: -26.938 flat angles P-C4'-P energy: -18.648 tors. eta vs tors. theta energy: -31.332 Dist. restrs. and SS energy: 3.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -605.766358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.766358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.023267 (E_RNA) where: Base-Base interactions energy: -438.403 where: short stacking energy: -167.644 Base-Backbone interact. energy: -0.238 local terms energy: -167.381936 where: bonds (distance) C4'-P energy: -29.868 bonds (distance) P-C4' energy: -26.616 flat angles C4'-P-C4' energy: -34.606 flat angles P-C4'-P energy: -25.750 tors. eta vs tors. theta energy: -50.542 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: 2 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -592.319151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.319151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.678125 (E_RNA) where: Base-Base interactions energy: -443.387 where: short stacking energy: -167.817 Base-Backbone interact. energy: -0.281 local terms energy: -149.010570 where: bonds (distance) C4'-P energy: -26.679 bonds (distance) P-C4' energy: -23.786 flat angles C4'-P-C4' energy: -29.410 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -46.946 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -564.172883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.172883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.827578 (E_RNA) where: Base-Base interactions energy: -410.870 where: short stacking energy: -150.375 Base-Backbone interact. energy: -0.154 local terms energy: -153.803116 where: bonds (distance) C4'-P energy: -28.228 bonds (distance) P-C4' energy: -30.922 flat angles C4'-P-C4' energy: -31.970 flat angles P-C4'-P energy: -19.852 tors. eta vs tors. theta energy: -42.831 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -586.480864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.480864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.058185 (E_RNA) where: Base-Base interactions energy: -432.016 where: short stacking energy: -161.706 Base-Backbone interact. energy: -0.002 local terms energy: -155.040916 where: bonds (distance) C4'-P energy: -22.721 bonds (distance) P-C4' energy: -27.463 flat angles C4'-P-C4' energy: -31.502 flat angles P-C4'-P energy: -23.094 tors. eta vs tors. theta energy: -50.262 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -563.541624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.541624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.046789 (E_RNA) where: Base-Base interactions energy: -420.118 where: short stacking energy: -155.349 Base-Backbone interact. energy: -0.001 local terms energy: -143.927568 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -31.518 flat angles C4'-P-C4' energy: -24.447 flat angles P-C4'-P energy: -18.393 tors. eta vs tors. theta energy: -48.369 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -569.883342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.883342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.995916 (E_RNA) where: Base-Base interactions energy: -416.149 where: short stacking energy: -156.301 Base-Backbone interact. energy: -0.004 local terms energy: -153.842926 where: bonds (distance) C4'-P energy: -22.287 bonds (distance) P-C4' energy: -33.201 flat angles C4'-P-C4' energy: -27.065 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -47.373 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -533.727922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.727922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.777536 (E_RNA) where: Base-Base interactions energy: -396.953 where: short stacking energy: -143.438 Base-Backbone interact. energy: 5.237 local terms energy: -143.061762 where: bonds (distance) C4'-P energy: -27.945 bonds (distance) P-C4' energy: -21.924 flat angles C4'-P-C4' energy: -32.110 flat angles P-C4'-P energy: -21.498 tors. eta vs tors. theta energy: -39.585 Dist. restrs. and SS energy: 1.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -506.631341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.631341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.705210 (E_RNA) where: Base-Base interactions energy: -369.873 where: short stacking energy: -138.868 Base-Backbone interact. energy: 2.581 local terms energy: -143.325885 where: bonds (distance) C4'-P energy: -26.793 bonds (distance) P-C4' energy: -31.553 flat angles C4'-P-C4' energy: -27.314 flat angles P-C4'-P energy: -19.061 tors. eta vs tors. theta energy: -38.605 Dist. restrs. and SS energy: 2.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.913 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -520.628599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.628599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.491393 (E_RNA) where: Base-Base interactions energy: -384.615 where: short stacking energy: -141.245 Base-Backbone interact. energy: 0.235 local terms energy: -137.111598 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -26.083 flat angles C4'-P-C4' energy: -32.686 flat angles P-C4'-P energy: -14.872 tors. eta vs tors. theta energy: -41.164 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: 10, replica: 7 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -473.616371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.616371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.326333 (E_RNA) where: Base-Base interactions energy: -362.074 where: short stacking energy: -131.323 Base-Backbone interact. energy: 0.230 local terms energy: -115.481810 where: bonds (distance) C4'-P energy: -14.799 bonds (distance) P-C4' energy: -28.329 flat angles C4'-P-C4' energy: -27.195 flat angles P-C4'-P energy: -13.422 tors. eta vs tors. theta energy: -31.737 Dist. restrs. and SS energy: 3.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -602.111979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.111979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.137393 (E_RNA) where: Base-Base interactions energy: -438.915 where: short stacking energy: -172.550 Base-Backbone interact. energy: -0.003 local terms energy: -163.219623 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -30.678 flat angles C4'-P-C4' energy: -33.546 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -49.347 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -599.919570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.919570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.121697 (E_RNA) where: Base-Base interactions energy: -437.323 where: short stacking energy: -160.264 Base-Backbone interact. energy: -0.002 local terms energy: -162.796720 where: bonds (distance) C4'-P energy: -23.472 bonds (distance) P-C4' energy: -29.059 flat angles C4'-P-C4' energy: -32.805 flat angles P-C4'-P energy: -27.360 tors. eta vs tors. theta energy: -50.101 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: 8 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -581.898299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.898299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.076182 (E_RNA) where: Base-Base interactions energy: -428.504 where: short stacking energy: -164.825 Base-Backbone interact. energy: -0.001 local terms energy: -153.570944 where: bonds (distance) C4'-P energy: -31.658 bonds (distance) P-C4' energy: -19.674 flat angles C4'-P-C4' energy: -31.727 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -46.447 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -562.883293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.883293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.367835 (E_RNA) where: Base-Base interactions energy: -416.680 where: short stacking energy: -154.150 Base-Backbone interact. energy: -0.115 local terms energy: -146.572537 where: bonds (distance) C4'-P energy: -25.147 bonds (distance) P-C4' energy: -29.589 flat angles C4'-P-C4' energy: -29.135 flat angles P-C4'-P energy: -20.936 tors. eta vs tors. theta energy: -41.766 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: 3 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -577.461527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.461527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.747361 (E_RNA) where: Base-Base interactions energy: -424.922 where: short stacking energy: -160.602 Base-Backbone interact. energy: -0.123 local terms energy: -152.702381 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -20.635 flat angles C4'-P-C4' energy: -29.017 flat angles P-C4'-P energy: -30.088 tors. eta vs tors. theta energy: -48.317 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -553.767660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.767660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.163085 (E_RNA) where: Base-Base interactions energy: -413.112 where: short stacking energy: -153.052 Base-Backbone interact. energy: -0.001 local terms energy: -141.049549 where: bonds (distance) C4'-P energy: -19.848 bonds (distance) P-C4' energy: -21.371 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -22.569 tors. eta vs tors. theta energy: -47.386 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -526.570744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.570744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.587338 (E_RNA) where: Base-Base interactions energy: -395.315 where: short stacking energy: -145.379 Base-Backbone interact. energy: 0.613 local terms energy: -132.885139 where: bonds (distance) C4'-P energy: -30.954 bonds (distance) P-C4' energy: -23.826 flat angles C4'-P-C4' energy: -22.819 flat angles P-C4'-P energy: -18.728 tors. eta vs tors. theta energy: -36.560 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -512.006351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.006351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.927846 (E_RNA) where: Base-Base interactions energy: -379.677 where: short stacking energy: -139.533 Base-Backbone interact. energy: -1.281 local terms energy: -133.175254 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -26.121 flat angles C4'-P-C4' energy: -25.535 flat angles P-C4'-P energy: -16.583 tors. eta vs tors. theta energy: -39.848 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.205 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -510.732823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.732823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.646468 (E_RNA) where: Base-Base interactions energy: -383.107 where: short stacking energy: -139.439 Base-Backbone interact. energy: 0.740 local terms energy: -129.279082 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -19.657 flat angles C4'-P-C4' energy: -24.015 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: -40.920 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -470.178410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.178410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.173357 (E_RNA) where: Base-Base interactions energy: -352.270 where: short stacking energy: -132.918 Base-Backbone interact. energy: -0.241 local terms energy: -120.661800 where: bonds (distance) C4'-P energy: -18.742 bonds (distance) P-C4' energy: -18.796 flat angles C4'-P-C4' energy: -30.314 flat angles P-C4'-P energy: -16.433 tors. eta vs tors. theta energy: -36.377 Dist. restrs. and SS energy: 2.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -609.283654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.283654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.591117 (E_RNA) where: Base-Base interactions energy: -438.661 where: short stacking energy: -167.755 Base-Backbone interact. energy: -0.157 local terms energy: -170.772653 where: bonds (distance) C4'-P energy: -30.140 bonds (distance) P-C4' energy: -30.324 flat angles C4'-P-C4' energy: -34.949 flat angles P-C4'-P energy: -25.926 tors. eta vs tors. theta energy: -49.435 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -586.603277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.603277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.678810 (E_RNA) where: Base-Base interactions energy: -428.026 where: short stacking energy: -163.752 Base-Backbone interact. energy: -0.001 local terms energy: -158.651994 where: bonds (distance) C4'-P energy: -26.238 bonds (distance) P-C4' energy: -26.801 flat angles C4'-P-C4' energy: -30.795 flat angles P-C4'-P energy: -25.285 tors. eta vs tors. theta energy: -49.532 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: 3, replica: 2 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -587.747003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.747003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.814422 (E_RNA) where: Base-Base interactions energy: -428.031 where: short stacking energy: -162.301 Base-Backbone interact. energy: -0.281 local terms energy: -159.502807 where: bonds (distance) C4'-P energy: -26.370 bonds (distance) P-C4' energy: -25.982 flat angles C4'-P-C4' energy: -31.758 flat angles P-C4'-P energy: -25.838 tors. eta vs tors. theta energy: -49.554 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: 4, replica: 3 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -579.222281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.222281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.541453 (E_RNA) where: Base-Base interactions energy: -426.457 where: short stacking energy: -159.341 Base-Backbone interact. energy: -0.001 local terms energy: -153.083676 where: bonds (distance) C4'-P energy: -24.861 bonds (distance) P-C4' energy: -18.335 flat angles C4'-P-C4' energy: -33.712 flat angles P-C4'-P energy: -24.444 tors. eta vs tors. theta energy: -51.732 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -538.867482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.867482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.426404 (E_RNA) where: Base-Base interactions energy: -402.603 where: short stacking energy: -146.603 Base-Backbone interact. energy: 0.075 local terms energy: -136.981062 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -23.515 flat angles C4'-P-C4' energy: -27.586 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -39.137 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -557.821904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.821904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.757327 (E_RNA) where: Base-Base interactions energy: -421.393 where: short stacking energy: -159.690 Base-Backbone interact. energy: -0.003 local terms energy: -137.360909 where: bonds (distance) C4'-P energy: -19.102 bonds (distance) P-C4' energy: -22.091 flat angles C4'-P-C4' energy: -25.416 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: -47.525 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -537.224532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.224532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.763763 (E_RNA) where: Base-Base interactions energy: -396.134 where: short stacking energy: -141.765 Base-Backbone interact. energy: 0.439 local terms energy: -142.068534 where: bonds (distance) C4'-P energy: -24.952 bonds (distance) P-C4' energy: -32.238 flat angles C4'-P-C4' energy: -21.909 flat angles P-C4'-P energy: -26.332 tors. eta vs tors. theta energy: -36.637 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -500.054987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.054987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.707337 (E_RNA) where: Base-Base interactions energy: -380.962 where: short stacking energy: -140.122 Base-Backbone interact. energy: 0.245 local terms energy: -125.403459 where: bonds (distance) C4'-P energy: -20.988 bonds (distance) P-C4' energy: -26.397 flat angles C4'-P-C4' energy: -26.406 flat angles P-C4'-P energy: -13.954 tors. eta vs tors. theta energy: -37.659 Dist. restrs. and SS energy: 1.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.413 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -505.846002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.846002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.620758 (E_RNA) where: Base-Base interactions energy: -374.443 where: short stacking energy: -138.406 Base-Backbone interact. energy: -0.970 local terms energy: -133.207189 where: bonds (distance) C4'-P energy: -19.038 bonds (distance) P-C4' energy: -25.163 flat angles C4'-P-C4' energy: -29.879 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -37.227 Dist. restrs. and SS energy: 2.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -481.184106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.184106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.895794 (E_RNA) where: Base-Base interactions energy: -360.301 where: short stacking energy: -131.074 Base-Backbone interact. energy: 1.504 local terms energy: -124.099323 where: bonds (distance) C4'-P energy: -26.521 bonds (distance) P-C4' energy: -19.989 flat angles C4'-P-C4' energy: -23.543 flat angles P-C4'-P energy: -20.687 tors. eta vs tors. theta energy: -33.359 Dist. restrs. and SS energy: 1.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -605.970938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.970938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.332174 (E_RNA) where: Base-Base interactions energy: -437.739 where: short stacking energy: -167.275 Base-Backbone interact. energy: 0.014 local terms energy: -168.607217 where: bonds (distance) C4'-P energy: -25.893 bonds (distance) P-C4' energy: -30.919 flat angles C4'-P-C4' energy: -34.495 flat angles P-C4'-P energy: -26.659 tors. eta vs tors. theta energy: -50.642 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: 8 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -594.637403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.637403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.699208 (E_RNA) where: Base-Base interactions energy: -427.969 where: short stacking energy: -156.356 Base-Backbone interact. energy: -0.005 local terms energy: -166.725093 where: bonds (distance) C4'-P energy: -28.483 bonds (distance) P-C4' energy: -32.937 flat angles C4'-P-C4' energy: -32.021 flat angles P-C4'-P energy: -25.049 tors. eta vs tors. theta energy: -48.235 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -596.526221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.526221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.780745 (E_RNA) where: Base-Base interactions energy: -432.089 where: short stacking energy: -167.336 Base-Backbone interact. energy: -0.001 local terms energy: -166.849810 where: bonds (distance) C4'-P energy: -25.049 bonds (distance) P-C4' energy: -31.269 flat angles C4'-P-C4' energy: -32.724 flat angles P-C4'-P energy: -24.971 tors. eta vs tors. theta energy: -52.838 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.159 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -581.366607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.366607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.179421 (E_RNA) where: Base-Base interactions energy: -423.041 where: short stacking energy: -164.056 Base-Backbone interact. energy: -0.295 local terms energy: -158.843035 where: bonds (distance) C4'-P energy: -26.485 bonds (distance) P-C4' energy: -29.790 flat angles C4'-P-C4' energy: -34.266 flat angles P-C4'-P energy: -19.402 tors. eta vs tors. theta energy: -48.900 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -566.138320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.138320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.656202 (E_RNA) where: Base-Base interactions energy: -418.929 where: short stacking energy: -158.123 Base-Backbone interact. energy: -0.001 local terms energy: -147.726279 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -25.413 flat angles C4'-P-C4' energy: -26.011 flat angles P-C4'-P energy: -26.468 tors. eta vs tors. theta energy: -45.461 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -545.828217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.828217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.203528 (E_RNA) where: Base-Base interactions energy: -402.410 where: short stacking energy: -151.668 Base-Backbone interact. energy: 0.551 local terms energy: -144.345315 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -29.498 flat angles P-C4'-P energy: -23.947 tors. eta vs tors. theta energy: -42.214 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: 1 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -532.658590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.658590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.147085 (E_RNA) where: Base-Base interactions energy: -398.421 where: short stacking energy: -146.602 Base-Backbone interact. energy: -1.229 local terms energy: -133.497036 where: bonds (distance) C4'-P energy: -19.800 bonds (distance) P-C4' energy: -24.328 flat angles C4'-P-C4' energy: -30.359 flat angles P-C4'-P energy: -19.486 tors. eta vs tors. theta energy: -39.524 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: 9 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -501.047185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.047185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.966025 (E_RNA) where: Base-Base interactions energy: -364.175 where: short stacking energy: -138.896 Base-Backbone interact. energy: -0.779 local terms energy: -140.011933 where: bonds (distance) C4'-P energy: -23.347 bonds (distance) P-C4' energy: -25.898 flat angles C4'-P-C4' energy: -31.687 flat angles P-C4'-P energy: -21.040 tors. eta vs tors. theta energy: -38.040 Dist. restrs. and SS energy: 3.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -495.753018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.753018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.357164 (E_RNA) where: Base-Base interactions energy: -361.331 where: short stacking energy: -134.974 Base-Backbone interact. energy: -1.174 local terms energy: -134.852461 where: bonds (distance) C4'-P energy: -27.886 bonds (distance) P-C4' energy: -19.366 flat angles C4'-P-C4' energy: -26.852 flat angles P-C4'-P energy: -22.195 tors. eta vs tors. theta energy: -38.554 Dist. restrs. and SS energy: 1.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -480.116079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.116079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.972526 (E_RNA) where: Base-Base interactions energy: -381.684 where: short stacking energy: -142.074 Base-Backbone interact. energy: 1.089 local terms energy: -106.378016 where: bonds (distance) C4'-P energy: -17.471 bonds (distance) P-C4' energy: -19.118 flat angles C4'-P-C4' energy: -20.340 flat angles P-C4'-P energy: -14.950 tors. eta vs tors. theta energy: -34.499 Dist. restrs. and SS energy: 6.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -595.136714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.136714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.296248 (E_RNA) where: Base-Base interactions energy: -429.997 where: short stacking energy: -159.875 Base-Backbone interact. energy: -0.002 local terms energy: -165.297168 where: bonds (distance) C4'-P energy: -28.825 bonds (distance) P-C4' energy: -31.261 flat angles C4'-P-C4' energy: -32.316 flat angles P-C4'-P energy: -24.526 tors. eta vs tors. theta energy: -48.369 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: 3 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -604.746663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.746663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.913977 (E_RNA) where: Base-Base interactions energy: -441.567 where: short stacking energy: -167.037 Base-Backbone interact. energy: -0.279 local terms energy: -165.090434 where: bonds (distance) C4'-P energy: -25.309 bonds (distance) P-C4' energy: -25.472 flat angles C4'-P-C4' energy: -33.863 flat angles P-C4'-P energy: -27.971 tors. eta vs tors. theta energy: -52.475 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.023 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -585.224775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.224775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.274494 (E_RNA) where: Base-Base interactions energy: -435.203 where: short stacking energy: -166.597 Base-Backbone interact. energy: -0.014 local terms energy: -150.056990 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -26.577 flat angles C4'-P-C4' energy: -29.606 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -49.092 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -570.302816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.302816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.738216 (E_RNA) where: Base-Base interactions energy: -417.543 where: short stacking energy: -159.177 Base-Backbone interact. energy: -0.212 local terms energy: -152.983776 where: bonds (distance) C4'-P energy: -24.583 bonds (distance) P-C4' energy: -33.186 flat angles C4'-P-C4' energy: -27.167 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -46.236 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: 2 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -573.578279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.578279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.023239 (E_RNA) where: Base-Base interactions energy: -418.497 where: short stacking energy: -161.938 Base-Backbone interact. energy: -0.013 local terms energy: -155.513308 where: bonds (distance) C4'-P energy: -26.246 bonds (distance) P-C4' energy: -26.701 flat angles C4'-P-C4' energy: -33.056 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -47.496 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: 10 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -538.605497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.605497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.228144 (E_RNA) where: Base-Base interactions energy: -399.461 where: short stacking energy: -147.896 Base-Backbone interact. energy: -0.105 local terms energy: -139.661688 where: bonds (distance) C4'-P energy: -28.859 bonds (distance) P-C4' energy: -19.402 flat angles C4'-P-C4' energy: -30.801 flat angles P-C4'-P energy: -18.851 tors. eta vs tors. theta energy: -41.749 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: 7, replica: 1 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -531.970387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.970387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.759507 (E_RNA) where: Base-Base interactions energy: -390.885 where: short stacking energy: -143.844 Base-Backbone interact. energy: 1.455 local terms energy: -144.329670 where: bonds (distance) C4'-P energy: -21.918 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -32.327 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -38.481 Dist. restrs. and SS energy: 1.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -516.720283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.720283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.592754 (E_RNA) where: Base-Base interactions energy: -384.284 where: short stacking energy: -146.239 Base-Backbone interact. energy: 1.535 local terms energy: -135.843920 where: bonds (distance) C4'-P energy: -27.586 bonds (distance) P-C4' energy: -19.055 flat angles C4'-P-C4' energy: -26.293 flat angles P-C4'-P energy: -21.924 tors. eta vs tors. theta energy: -40.985 Dist. restrs. and SS energy: 1.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -489.241224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.241224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.068616 (E_RNA) where: Base-Base interactions energy: -365.240 where: short stacking energy: -130.134 Base-Backbone interact. energy: 5.638 local terms energy: -131.466646 where: bonds (distance) C4'-P energy: -21.690 bonds (distance) P-C4' energy: -23.400 flat angles C4'-P-C4' energy: -26.573 flat angles P-C4'-P energy: -19.534 tors. eta vs tors. theta energy: -40.271 Dist. restrs. and SS energy: 1.827 (S_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: 319 Temperature: 1.350000 Total energy: -488.383338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.383338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.775403 (E_RNA) where: Base-Base interactions energy: -358.519 where: short stacking energy: -129.334 Base-Backbone interact. energy: 1.782 local terms energy: -134.037906 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -23.182 flat angles C4'-P-C4' energy: -34.694 flat angles P-C4'-P energy: -15.376 tors. eta vs tors. theta energy: -36.034 Dist. restrs. and SS energy: 2.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -602.967571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.967571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.328264 (E_RNA) where: Base-Base interactions energy: -442.287 where: short stacking energy: -167.339 Base-Backbone interact. energy: -0.001 local terms energy: -161.040785 where: bonds (distance) C4'-P energy: -22.446 bonds (distance) P-C4' energy: -28.056 flat angles C4'-P-C4' energy: -34.024 flat angles P-C4'-P energy: -27.246 tors. eta vs tors. theta energy: -49.268 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: 5 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -597.072363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.072363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.175384 (E_RNA) where: Base-Base interactions energy: -443.018 where: short stacking energy: -165.940 Base-Backbone interact. energy: -0.000 local terms energy: -154.156501 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -26.733 flat angles C4'-P-C4' energy: -31.033 flat angles P-C4'-P energy: -22.467 tors. eta vs tors. theta energy: -47.445 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -584.185536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.185536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.573858 (E_RNA) where: Base-Base interactions energy: -423.215 where: short stacking energy: -163.564 Base-Backbone interact. energy: -0.360 local terms energy: -160.999072 where: bonds (distance) C4'-P energy: -29.635 bonds (distance) P-C4' energy: -30.922 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -49.215 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: 4 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -575.078179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.078179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.197854 (E_RNA) where: Base-Base interactions energy: -434.525 where: short stacking energy: -157.647 Base-Backbone interact. energy: -0.005 local terms energy: -140.667706 where: bonds (distance) C4'-P energy: -18.386 bonds (distance) P-C4' energy: -28.833 flat angles C4'-P-C4' energy: -25.458 flat angles P-C4'-P energy: -22.292 tors. eta vs tors. theta energy: -45.699 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -577.327381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.327381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.689210 (E_RNA) where: Base-Base interactions energy: -428.982 where: short stacking energy: -167.427 Base-Backbone interact. energy: -0.246 local terms energy: -148.461698 where: bonds (distance) C4'-P energy: -26.584 bonds (distance) P-C4' energy: -21.095 flat angles C4'-P-C4' energy: -30.340 flat angles P-C4'-P energy: -20.298 tors. eta vs tors. theta energy: -50.144 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: 320 Temperature: 1.150000 Total energy: -545.371056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.371056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.617591 (E_RNA) where: Base-Base interactions energy: -408.369 where: short stacking energy: -159.975 Base-Backbone interact. energy: -0.010 local terms energy: -137.237931 where: bonds (distance) C4'-P energy: -24.380 bonds (distance) P-C4' energy: -19.165 flat angles C4'-P-C4' energy: -29.663 flat angles P-C4'-P energy: -21.300 tors. eta vs tors. theta energy: -42.729 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: 1 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -538.761798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.761798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.675934 (E_RNA) where: Base-Base interactions energy: -397.651 where: short stacking energy: -147.397 Base-Backbone interact. energy: 0.432 local terms energy: -142.456625 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -26.060 flat angles C4'-P-C4' energy: -29.100 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -37.453 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: 8, replica: 6 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -522.980854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.980854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.562625 (E_RNA) where: Base-Base interactions energy: -389.325 where: short stacking energy: -135.297 Base-Backbone interact. energy: -1.222 local terms energy: -133.015763 where: bonds (distance) C4'-P energy: -23.839 bonds (distance) P-C4' energy: -21.130 flat angles C4'-P-C4' energy: -29.555 flat angles P-C4'-P energy: -20.646 tors. eta vs tors. theta energy: -37.847 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: 7 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -498.290843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.290843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.902081 (E_RNA) where: Base-Base interactions energy: -376.138 where: short stacking energy: -132.775 Base-Backbone interact. energy: 0.272 local terms energy: -124.036317 where: bonds (distance) C4'-P energy: -21.627 bonds (distance) P-C4' energy: -20.895 flat angles C4'-P-C4' energy: -27.809 flat angles P-C4'-P energy: -17.039 tors. eta vs tors. theta energy: -36.666 Dist. restrs. and SS energy: 1.611 (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: 9 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -477.221885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.221885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.041363 (E_RNA) where: Base-Base interactions energy: -361.676 where: short stacking energy: -134.370 Base-Backbone interact. energy: -0.562 local terms energy: -120.420861 where: bonds (distance) C4'-P energy: -24.333 bonds (distance) P-C4' energy: -18.562 flat angles C4'-P-C4' energy: -25.848 flat angles P-C4'-P energy: -15.405 tors. eta vs tors. theta energy: -36.272 Dist. restrs. and SS energy: 4.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.618 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -592.965645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.965645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.263807 (E_RNA) where: Base-Base interactions energy: -432.570 where: short stacking energy: -158.663 Base-Backbone interact. energy: -0.008 local terms energy: -161.406466 where: bonds (distance) C4'-P energy: -31.144 bonds (distance) P-C4' energy: -29.055 flat angles C4'-P-C4' energy: -30.731 flat angles P-C4'-P energy: -21.158 tors. eta vs tors. theta energy: -49.318 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.721 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -585.805259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.805259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.945214 (E_RNA) where: Base-Base interactions energy: -427.278 where: short stacking energy: -159.743 Base-Backbone interact. energy: -0.002 local terms energy: -158.665646 where: bonds (distance) C4'-P energy: -29.384 bonds (distance) P-C4' energy: -28.895 flat angles C4'-P-C4' energy: -29.564 flat angles P-C4'-P energy: -22.622 tors. eta vs tors. theta energy: -48.199 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -591.900427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.900427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.175251 (E_RNA) where: Base-Base interactions energy: -431.532 where: short stacking energy: -160.636 Base-Backbone interact. energy: -0.009 local terms energy: -160.634559 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -28.939 flat angles C4'-P-C4' energy: -30.292 flat angles P-C4'-P energy: -25.978 tors. eta vs tors. theta energy: -48.872 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -581.122316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.122316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.404791 (E_RNA) where: Base-Base interactions energy: -424.843 where: short stacking energy: -161.732 Base-Backbone interact. energy: -0.002 local terms energy: -156.560086 where: bonds (distance) C4'-P energy: -27.536 bonds (distance) P-C4' energy: -28.494 flat angles C4'-P-C4' energy: -29.533 flat angles P-C4'-P energy: -22.321 tors. eta vs tors. theta energy: -48.676 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -565.423492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.423492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.054797 (E_RNA) where: Base-Base interactions energy: -423.393 where: short stacking energy: -165.641 Base-Backbone interact. energy: -0.001 local terms energy: -142.660696 where: bonds (distance) C4'-P energy: -20.522 bonds (distance) P-C4' energy: -25.791 flat angles C4'-P-C4' energy: -27.627 flat angles P-C4'-P energy: -18.900 tors. eta vs tors. theta energy: -49.821 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -547.560778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.560778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.110610 (E_RNA) where: Base-Base interactions energy: -411.683 where: short stacking energy: -149.453 Base-Backbone interact. energy: -0.300 local terms energy: -136.127625 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -18.849 flat angles C4'-P-C4' energy: -28.628 flat angles P-C4'-P energy: -23.056 tors. eta vs tors. theta energy: -40.749 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -527.436181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.436181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.031435 (E_RNA) where: Base-Base interactions energy: -392.571 where: short stacking energy: -139.777 Base-Backbone interact. energy: -0.779 local terms energy: -135.681280 where: bonds (distance) C4'-P energy: -17.655 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -27.898 flat angles P-C4'-P energy: -23.971 tors. eta vs tors. theta energy: -41.003 Dist. restrs. and SS energy: 1.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -502.081929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.081929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.719959 (E_RNA) where: Base-Base interactions energy: -383.844 where: short stacking energy: -134.559 Base-Backbone interact. energy: -0.237 local terms energy: -118.638760 where: bonds (distance) C4'-P energy: -15.324 bonds (distance) P-C4' energy: -21.509 flat angles C4'-P-C4' energy: -23.185 flat angles P-C4'-P energy: -23.910 tors. eta vs tors. theta energy: -34.711 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: 6 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -507.330035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.330035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.640432 (E_RNA) where: Base-Base interactions energy: -371.172 where: short stacking energy: -136.004 Base-Backbone interact. energy: -0.635 local terms energy: -136.833291 where: bonds (distance) C4'-P energy: -26.511 bonds (distance) P-C4' energy: -25.163 flat angles C4'-P-C4' energy: -27.415 flat angles P-C4'-P energy: -21.947 tors. eta vs tors. theta energy: -35.798 Dist. restrs. and SS energy: 1.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -481.434012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.434012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.760702 (E_RNA) where: Base-Base interactions energy: -343.487 where: short stacking energy: -131.056 Base-Backbone interact. energy: -0.086 local terms energy: -142.187602 where: bonds (distance) C4'-P energy: -24.965 bonds (distance) P-C4' energy: -30.605 flat angles C4'-P-C4' energy: -28.733 flat angles P-C4'-P energy: -20.967 tors. eta vs tors. theta energy: -36.917 Dist. restrs. and SS energy: 4.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -597.778142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.778142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.995808 (E_RNA) where: Base-Base interactions energy: -435.736 where: short stacking energy: -165.220 Base-Backbone interact. energy: -0.082 local terms energy: -162.177819 where: bonds (distance) C4'-P energy: -28.433 bonds (distance) P-C4' energy: -27.188 flat angles C4'-P-C4' energy: -32.695 flat angles P-C4'-P energy: -25.170 tors. eta vs tors. theta energy: -48.691 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -594.030587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.030587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.183193 (E_RNA) where: Base-Base interactions energy: -429.207 where: short stacking energy: -162.198 Base-Backbone interact. energy: -0.000 local terms energy: -165.071046 where: bonds (distance) C4'-P energy: -23.347 bonds (distance) P-C4' energy: -32.608 flat angles C4'-P-C4' energy: -32.816 flat angles P-C4'-P energy: -26.781 tors. eta vs tors. theta energy: -49.519 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -581.817446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.817446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.083777 (E_RNA) where: Base-Base interactions energy: -430.460 where: short stacking energy: -164.018 Base-Backbone interact. energy: -0.001 local terms energy: -151.622549 where: bonds (distance) C4'-P energy: -25.281 bonds (distance) P-C4' energy: -29.260 flat angles C4'-P-C4' energy: -26.029 flat angles P-C4'-P energy: -21.412 tors. eta vs tors. theta energy: -49.641 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -579.326587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.326587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.961375 (E_RNA) where: Base-Base interactions energy: -428.445 where: short stacking energy: -163.263 Base-Backbone interact. energy: -0.003 local terms energy: -151.513105 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -26.207 flat angles C4'-P-C4' energy: -28.815 flat angles P-C4'-P energy: -24.021 tors. eta vs tors. theta energy: -48.873 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: 5, replica: 4 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -582.013307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.013307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.127291 (E_RNA) where: Base-Base interactions energy: -436.917 where: short stacking energy: -167.268 Base-Backbone interact. energy: -0.002 local terms energy: -145.207842 where: bonds (distance) C4'-P energy: -20.103 bonds (distance) P-C4' energy: -21.206 flat angles C4'-P-C4' energy: -31.333 flat angles P-C4'-P energy: -23.204 tors. eta vs tors. theta energy: -49.361 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: 6, replica: 10 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -553.772911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.772911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.462630 (E_RNA) where: Base-Base interactions energy: -411.173 where: short stacking energy: -157.007 Base-Backbone interact. energy: -0.281 local terms energy: -143.009037 where: bonds (distance) C4'-P energy: -18.843 bonds (distance) P-C4' energy: -26.620 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -20.782 tors. eta vs tors. theta energy: -45.774 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -521.917768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.917768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.068918 (E_RNA) where: Base-Base interactions energy: -392.142 where: short stacking energy: -144.909 Base-Backbone interact. energy: -0.392 local terms energy: -129.534621 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -21.274 flat angles C4'-P-C4' energy: -27.243 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -36.757 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -520.026395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.026395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.962254 (E_RNA) where: Base-Base interactions energy: -387.552 where: short stacking energy: -150.505 Base-Backbone interact. energy: -1.514 local terms energy: -134.895846 where: bonds (distance) C4'-P energy: -14.834 bonds (distance) P-C4' energy: -26.992 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -21.473 tors. eta vs tors. theta energy: -41.145 Dist. restrs. and SS energy: 3.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -501.963161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.963161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.399249 (E_RNA) where: Base-Base interactions energy: -371.990 where: short stacking energy: -142.227 Base-Backbone interact. energy: -0.065 local terms energy: -135.344450 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -28.412 flat angles C4'-P-C4' energy: -26.950 flat angles P-C4'-P energy: -18.263 tors. eta vs tors. theta energy: -36.913 Dist. restrs. and SS energy: 5.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -496.172821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.172821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.760876 (E_RNA) where: Base-Base interactions energy: -372.170 where: short stacking energy: -131.572 Base-Backbone interact. energy: -0.607 local terms energy: -124.984075 where: bonds (distance) C4'-P energy: -19.506 bonds (distance) P-C4' energy: -19.707 flat angles C4'-P-C4' energy: -29.701 flat angles P-C4'-P energy: -20.445 tors. eta vs tors. theta energy: -35.625 Dist. restrs. and SS energy: 1.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -600.047775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.047775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.184041 (E_RNA) where: Base-Base interactions energy: -436.077 where: short stacking energy: -167.787 Base-Backbone interact. energy: -0.002 local terms energy: -164.104485 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -29.534 flat angles C4'-P-C4' energy: -32.186 flat angles P-C4'-P energy: -25.478 tors. eta vs tors. theta energy: -50.488 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -600.584901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.584901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.947382 (E_RNA) where: Base-Base interactions energy: -431.940 where: short stacking energy: -167.396 Base-Backbone interact. energy: -0.215 local terms energy: -168.792169 where: bonds (distance) C4'-P energy: -30.572 bonds (distance) P-C4' energy: -32.477 flat angles C4'-P-C4' energy: -32.629 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: -50.826 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: 3 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -593.458229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.458229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.789533 (E_RNA) where: Base-Base interactions energy: -427.513 where: short stacking energy: -165.721 Base-Backbone interact. energy: -0.122 local terms energy: -166.587663 where: bonds (distance) C4'-P energy: -31.123 bonds (distance) P-C4' energy: -29.667 flat angles C4'-P-C4' energy: -34.788 flat angles P-C4'-P energy: -21.321 tors. eta vs tors. theta energy: -49.688 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.433 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -586.745762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.745762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.123601 (E_RNA) where: Base-Base interactions energy: -432.445 where: short stacking energy: -165.773 Base-Backbone interact. energy: -0.001 local terms energy: -154.678033 where: bonds (distance) C4'-P energy: -30.365 bonds (distance) P-C4' energy: -18.940 flat angles C4'-P-C4' energy: -33.370 flat angles P-C4'-P energy: -23.003 tors. eta vs tors. theta energy: -49.000 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: 5 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -568.541495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.541495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.829026 (E_RNA) where: Base-Base interactions energy: -422.916 where: short stacking energy: -162.764 Base-Backbone interact. energy: -0.028 local terms energy: -145.884542 where: bonds (distance) C4'-P energy: -22.746 bonds (distance) P-C4' energy: -25.636 flat angles C4'-P-C4' energy: -32.241 flat angles P-C4'-P energy: -17.214 tors. eta vs tors. theta energy: -48.047 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -542.230192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.230192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.611413 (E_RNA) where: Base-Base interactions energy: -407.020 where: short stacking energy: -150.385 Base-Backbone interact. energy: 0.288 local terms energy: -135.879744 where: bonds (distance) C4'-P energy: -23.872 bonds (distance) P-C4' energy: -25.179 flat angles C4'-P-C4' energy: -31.822 flat angles P-C4'-P energy: -16.752 tors. eta vs tors. theta energy: -38.255 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: 7 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -527.718872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.718872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.213069 (E_RNA) where: Base-Base interactions energy: -393.341 where: short stacking energy: -146.770 Base-Backbone interact. energy: -0.100 local terms energy: -134.772747 where: bonds (distance) C4'-P energy: -23.571 bonds (distance) P-C4' energy: -21.383 flat angles C4'-P-C4' energy: -30.587 flat angles P-C4'-P energy: -19.570 tors. eta vs tors. theta energy: -39.661 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -481.372589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.372589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.249866 (E_RNA) where: Base-Base interactions energy: -370.160 where: short stacking energy: -138.925 Base-Backbone interact. energy: -0.266 local terms energy: -112.824004 where: bonds (distance) C4'-P energy: -21.148 bonds (distance) P-C4' energy: -16.846 flat angles C4'-P-C4' energy: -28.572 flat angles P-C4'-P energy: -13.169 tors. eta vs tors. theta energy: -33.089 Dist. restrs. and SS energy: 1.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -513.098143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.098143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.457600 (E_RNA) where: Base-Base interactions energy: -389.398 where: short stacking energy: -142.922 Base-Backbone interact. energy: -0.190 local terms energy: -125.870416 where: bonds (distance) C4'-P energy: -24.296 bonds (distance) P-C4' energy: -18.435 flat angles C4'-P-C4' energy: -26.028 flat angles P-C4'-P energy: -19.808 tors. eta vs tors. theta energy: -37.304 Dist. restrs. and SS energy: 2.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -490.698119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.698119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.005520 (E_RNA) where: Base-Base interactions energy: -365.090 where: short stacking energy: -131.081 Base-Backbone interact. energy: -1.531 local terms energy: -125.384741 where: bonds (distance) C4'-P energy: -23.674 bonds (distance) P-C4' energy: -11.654 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -21.056 tors. eta vs tors. theta energy: -38.003 Dist. restrs. and SS energy: 1.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -598.951356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.951356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.097029 (E_RNA) where: Base-Base interactions energy: -442.568 where: short stacking energy: -171.476 Base-Backbone interact. energy: -0.004 local terms energy: -156.525093 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -27.718 flat angles C4'-P-C4' energy: -33.165 flat angles P-C4'-P energy: -22.391 tors. eta vs tors. theta energy: -49.708 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -599.677378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.677378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.825707 (E_RNA) where: Base-Base interactions energy: -437.429 where: short stacking energy: -160.464 Base-Backbone interact. energy: -0.829 local terms energy: -161.567594 where: bonds (distance) C4'-P energy: -28.805 bonds (distance) P-C4' energy: -28.925 flat angles C4'-P-C4' energy: -29.201 flat angles P-C4'-P energy: -25.437 tors. eta vs tors. theta energy: -49.199 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -588.878656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.878656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.066553 (E_RNA) where: Base-Base interactions energy: -435.215 where: short stacking energy: -165.468 Base-Backbone interact. energy: -0.003 local terms energy: -153.848070 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -25.386 flat angles C4'-P-C4' energy: -31.304 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -49.768 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: 3 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -579.491180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.491180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.095165 (E_RNA) where: Base-Base interactions energy: -425.290 where: short stacking energy: -164.430 Base-Backbone interact. energy: -0.004 local terms energy: -156.940519 where: bonds (distance) C4'-P energy: -24.507 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -26.959 flat angles P-C4'-P energy: -26.889 tors. eta vs tors. theta energy: -49.856 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.139 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -557.749582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.749582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.194658 (E_RNA) where: Base-Base interactions energy: -415.751 where: short stacking energy: -155.317 Base-Backbone interact. energy: -0.047 local terms energy: -142.396745 where: bonds (distance) C4'-P energy: -19.590 bonds (distance) P-C4' energy: -23.027 flat angles C4'-P-C4' energy: -30.753 flat angles P-C4'-P energy: -24.385 tors. eta vs tors. theta energy: -44.640 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: 5 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -566.099817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.099817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.539612 (E_RNA) where: Base-Base interactions energy: -411.484 where: short stacking energy: -150.448 Base-Backbone interact. energy: -0.042 local terms energy: -155.014088 where: bonds (distance) C4'-P energy: -20.328 bonds (distance) P-C4' energy: -28.675 flat angles C4'-P-C4' energy: -30.841 flat angles P-C4'-P energy: -25.664 tors. eta vs tors. theta energy: -49.505 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -522.497380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.497380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.000530 (E_RNA) where: Base-Base interactions energy: -397.815 where: short stacking energy: -144.102 Base-Backbone interact. energy: -0.413 local terms energy: -124.773352 where: bonds (distance) C4'-P energy: -17.433 bonds (distance) P-C4' energy: -20.439 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -18.874 tors. eta vs tors. theta energy: -38.989 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -487.551685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.551685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.993645 (E_RNA) where: Base-Base interactions energy: -358.052 where: short stacking energy: -129.982 Base-Backbone interact. energy: -0.390 local terms energy: -133.551055 where: bonds (distance) C4'-P energy: -26.296 bonds (distance) P-C4' energy: -21.872 flat angles C4'-P-C4' energy: -29.802 flat angles P-C4'-P energy: -19.014 tors. eta vs tors. theta energy: -36.567 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: 9, replica: 1 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -505.253684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.253684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.246358 (E_RNA) where: Base-Base interactions energy: -390.606 where: short stacking energy: -133.998 Base-Backbone interact. energy: 0.051 local terms energy: -116.692169 where: bonds (distance) C4'-P energy: -18.760 bonds (distance) P-C4' energy: -23.954 flat angles C4'-P-C4' energy: -25.100 flat angles P-C4'-P energy: -11.450 tors. eta vs tors. theta energy: -37.428 Dist. restrs. and SS energy: 1.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -499.661907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.661907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.034174 (E_RNA) where: Base-Base interactions energy: -368.062 where: short stacking energy: -138.902 Base-Backbone interact. energy: -0.249 local terms energy: -134.723022 where: bonds (distance) C4'-P energy: -32.786 bonds (distance) P-C4' energy: -18.781 flat angles C4'-P-C4' energy: -27.661 flat angles P-C4'-P energy: -15.555 tors. eta vs tors. theta energy: -39.940 Dist. restrs. and SS energy: 3.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -602.154993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.154993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.417852 (E_RNA) where: Base-Base interactions energy: -430.788 where: short stacking energy: -161.958 Base-Backbone interact. energy: -0.000 local terms energy: -171.629326 where: bonds (distance) C4'-P energy: -29.395 bonds (distance) P-C4' energy: -30.939 flat angles C4'-P-C4' energy: -32.834 flat angles P-C4'-P energy: -26.002 tors. eta vs tors. theta energy: -52.459 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -600.440082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.440082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.520592 (E_RNA) where: Base-Base interactions energy: -443.212 where: short stacking energy: -171.663 Base-Backbone interact. energy: -0.000 local terms energy: -157.308309 where: bonds (distance) C4'-P energy: -29.419 bonds (distance) P-C4' energy: -24.175 flat angles C4'-P-C4' energy: -27.939 flat angles P-C4'-P energy: -26.008 tors. eta vs tors. theta energy: -49.767 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -596.965760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.965760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.987697 (E_RNA) where: Base-Base interactions energy: -436.112 where: short stacking energy: -169.641 Base-Backbone interact. energy: -0.001 local terms energy: -160.874010 where: bonds (distance) C4'-P energy: -30.701 bonds (distance) P-C4' energy: -23.876 flat angles C4'-P-C4' energy: -32.612 flat angles P-C4'-P energy: -24.268 tors. eta vs tors. theta energy: -49.417 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: 3 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -579.405617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.405617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.623903 (E_RNA) where: Base-Base interactions energy: -433.285 where: short stacking energy: -162.907 Base-Backbone interact. energy: -0.005 local terms energy: -150.726525 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -20.221 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -22.723 tors. eta vs tors. theta energy: -51.108 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.393 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -544.455623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.455623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.728769 (E_RNA) where: Base-Base interactions energy: -405.145 where: short stacking energy: -153.603 Base-Backbone interact. energy: 1.518 local terms energy: -142.102390 where: bonds (distance) C4'-P energy: -25.592 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -25.493 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: -43.429 Dist. restrs. and SS energy: 1.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -575.258355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.258355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.488395 (E_RNA) where: Base-Base interactions energy: -426.586 where: short stacking energy: -161.855 Base-Backbone interact. energy: -0.041 local terms energy: -148.860732 where: bonds (distance) C4'-P energy: -27.602 bonds (distance) P-C4' energy: -17.792 flat angles C4'-P-C4' energy: -35.046 flat angles P-C4'-P energy: -21.929 tors. eta vs tors. theta energy: -46.491 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: 7 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -532.193404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.193404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.881707 (E_RNA) where: Base-Base interactions energy: -402.690 where: short stacking energy: -147.019 Base-Backbone interact. energy: -0.379 local terms energy: -130.812395 where: bonds (distance) C4'-P energy: -22.423 bonds (distance) P-C4' energy: -18.362 flat angles C4'-P-C4' energy: -27.350 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -40.906 Dist. restrs. and SS energy: 1.688 (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: 1 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -508.852814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.852814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.714210 (E_RNA) where: Base-Base interactions energy: -382.152 where: short stacking energy: -136.497 Base-Backbone interact. energy: 0.561 local terms energy: -129.122725 where: bonds (distance) C4'-P energy: -24.544 bonds (distance) P-C4' energy: -27.114 flat angles C4'-P-C4' energy: -26.830 flat angles P-C4'-P energy: -10.980 tors. eta vs tors. theta energy: -39.655 Dist. restrs. and SS energy: 1.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -495.945201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.945201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.027564 (E_RNA) where: Base-Base interactions energy: -353.847 where: short stacking energy: -129.826 Base-Backbone interact. energy: -0.587 local terms energy: -145.593135 where: bonds (distance) C4'-P energy: -27.649 bonds (distance) P-C4' energy: -29.065 flat angles C4'-P-C4' energy: -29.460 flat angles P-C4'-P energy: -21.672 tors. eta vs tors. theta energy: -37.748 Dist. restrs. and SS energy: 4.082 (S_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: 325 Temperature: 1.350000 Total energy: -485.782714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.782714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.048584 (E_RNA) where: Base-Base interactions energy: -372.841 where: short stacking energy: -131.740 Base-Backbone interact. energy: -0.264 local terms energy: -113.943948 where: bonds (distance) C4'-P energy: -8.362 bonds (distance) P-C4' energy: -18.334 flat angles C4'-P-C4' energy: -29.175 flat angles P-C4'-P energy: -18.733 tors. eta vs tors. theta energy: -39.339 Dist. restrs. and SS energy: 1.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -598.842069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.842069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.061218 (E_RNA) where: Base-Base interactions energy: -434.517 where: short stacking energy: -164.473 Base-Backbone interact. energy: -0.001 local terms energy: -164.543033 where: bonds (distance) C4'-P energy: -28.131 bonds (distance) P-C4' energy: -27.410 flat angles C4'-P-C4' energy: -31.730 flat angles P-C4'-P energy: -27.034 tors. eta vs tors. theta energy: -50.238 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -609.493349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.493349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.568491 (E_RNA) where: Base-Base interactions energy: -441.870 where: short stacking energy: -165.297 Base-Backbone interact. energy: -0.002 local terms energy: -167.697111 where: bonds (distance) C4'-P energy: -27.825 bonds (distance) P-C4' energy: -29.702 flat angles C4'-P-C4' energy: -30.960 flat angles P-C4'-P energy: -27.670 tors. eta vs tors. theta energy: -51.541 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -587.889108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.889108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.355138 (E_RNA) where: Base-Base interactions energy: -421.215 where: short stacking energy: -161.073 Base-Backbone interact. energy: -0.007 local terms energy: -167.133320 where: bonds (distance) C4'-P energy: -26.016 bonds (distance) P-C4' energy: -31.383 flat angles C4'-P-C4' energy: -34.975 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: -50.853 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -579.136228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.136228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.432814 (E_RNA) where: Base-Base interactions energy: -433.756 where: short stacking energy: -169.503 Base-Backbone interact. energy: -0.041 local terms energy: -148.478722 where: bonds (distance) C4'-P energy: -26.093 bonds (distance) P-C4' energy: -19.039 flat angles C4'-P-C4' energy: -32.201 flat angles P-C4'-P energy: -23.231 tors. eta vs tors. theta energy: -47.914 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.843 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -569.857698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.857698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.236790 (E_RNA) where: Base-Base interactions energy: -412.660 where: short stacking energy: -149.907 Base-Backbone interact. energy: -0.003 local terms energy: -157.573632 where: bonds (distance) C4'-P energy: -31.110 bonds (distance) P-C4' energy: -27.840 flat angles C4'-P-C4' energy: -30.494 flat angles P-C4'-P energy: -25.281 tors. eta vs tors. theta energy: -42.848 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: 10 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -546.182941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.182941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.470932 (E_RNA) where: Base-Base interactions energy: -401.040 where: short stacking energy: -145.298 Base-Backbone interact. energy: -0.121 local terms energy: -145.309843 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -30.794 flat angles C4'-P-C4' energy: -25.808 flat angles P-C4'-P energy: -19.647 tors. eta vs tors. theta energy: -42.685 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: 326 Temperature: 1.200000 Total energy: -519.708646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.708646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.333267 (E_RNA) where: Base-Base interactions energy: -379.411 where: short stacking energy: -142.693 Base-Backbone interact. energy: 1.771 local terms energy: -143.694121 where: bonds (distance) C4'-P energy: -27.949 bonds (distance) P-C4' energy: -29.437 flat angles C4'-P-C4' energy: -29.775 flat angles P-C4'-P energy: -16.950 tors. eta vs tors. theta energy: -39.584 Dist. restrs. and SS energy: 1.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -501.764018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.764018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.434851 (E_RNA) where: Base-Base interactions energy: -380.383 where: short stacking energy: -138.114 Base-Backbone interact. energy: 0.486 local terms energy: -123.537921 where: bonds (distance) C4'-P energy: -22.308 bonds (distance) P-C4' energy: -14.480 flat angles C4'-P-C4' energy: -25.901 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -37.279 Dist. restrs. and SS energy: 1.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -479.462564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.462564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.951169 (E_RNA) where: Base-Base interactions energy: -358.181 where: short stacking energy: -132.752 Base-Backbone interact. energy: 0.228 local terms energy: -126.119677 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -32.562 flat angles C4'-P-C4' energy: -17.791 flat angles P-C4'-P energy: -19.734 tors. eta vs tors. theta energy: -34.750 Dist. restrs. and SS energy: 3.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.121 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -497.853848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.853848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.090381 (E_RNA) where: Base-Base interactions energy: -374.833 where: short stacking energy: -139.827 Base-Backbone interact. energy: 2.441 local terms energy: -126.698024 where: bonds (distance) C4'-P energy: -20.207 bonds (distance) P-C4' energy: -23.583 flat angles C4'-P-C4' energy: -26.227 flat angles P-C4'-P energy: -19.333 tors. eta vs tors. theta energy: -37.347 Dist. restrs. and SS energy: 1.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -598.588099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.588099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.771051 (E_RNA) where: Base-Base interactions energy: -435.614 where: short stacking energy: -164.552 Base-Backbone interact. energy: -0.000 local terms energy: -163.156425 where: bonds (distance) C4'-P energy: -30.097 bonds (distance) P-C4' energy: -29.708 flat angles C4'-P-C4' energy: -30.712 flat angles P-C4'-P energy: -21.991 tors. eta vs tors. theta energy: -50.649 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -598.289699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.289699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.356940 (E_RNA) where: Base-Base interactions energy: -435.237 where: short stacking energy: -163.528 Base-Backbone interact. energy: 0.126 local terms energy: -163.245781 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -30.140 flat angles C4'-P-C4' energy: -33.528 flat angles P-C4'-P energy: -22.700 tors. eta vs tors. theta energy: -51.148 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: 4 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -588.283989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.283989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.614134 (E_RNA) where: Base-Base interactions energy: -426.229 where: short stacking energy: -160.152 Base-Backbone interact. energy: -0.157 local terms energy: -162.228564 where: bonds (distance) C4'-P energy: -27.342 bonds (distance) P-C4' energy: -26.935 flat angles C4'-P-C4' energy: -32.923 flat angles P-C4'-P energy: -24.406 tors. eta vs tors. theta energy: -50.623 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -589.123026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.123026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.573009 (E_RNA) where: Base-Base interactions energy: -430.926 where: short stacking energy: -167.550 Base-Backbone interact. energy: -0.123 local terms energy: -158.754113 where: bonds (distance) C4'-P energy: -28.250 bonds (distance) P-C4' energy: -29.219 flat angles C4'-P-C4' energy: -27.985 flat angles P-C4'-P energy: -23.374 tors. eta vs tors. theta energy: -49.925 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -561.879865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.879865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.208695 (E_RNA) where: Base-Base interactions energy: -410.955 where: short stacking energy: -153.980 Base-Backbone interact. energy: -0.001 local terms energy: -151.252814 where: bonds (distance) C4'-P energy: -25.811 bonds (distance) P-C4' energy: -22.793 flat angles C4'-P-C4' energy: -29.582 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -48.847 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: 1 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -520.496475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.496475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.648544 (E_RNA) where: Base-Base interactions energy: -384.497 where: short stacking energy: -144.658 Base-Backbone interact. energy: 1.908 local terms energy: -140.059225 where: bonds (distance) C4'-P energy: -22.232 bonds (distance) P-C4' energy: -26.684 flat angles C4'-P-C4' energy: -31.465 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -37.342 Dist. restrs. and SS energy: 2.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -545.174174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.174174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.580322 (E_RNA) where: Base-Base interactions energy: -405.427 where: short stacking energy: -154.181 Base-Backbone interact. energy: 0.718 local terms energy: -140.871585 where: bonds (distance) C4'-P energy: -22.524 bonds (distance) P-C4' energy: -28.936 flat angles C4'-P-C4' energy: -32.139 flat angles P-C4'-P energy: -15.370 tors. eta vs tors. theta energy: -41.902 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: 9 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -481.810243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.810243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.470506 (E_RNA) where: Base-Base interactions energy: -372.413 where: short stacking energy: -138.319 Base-Backbone interact. energy: -0.511 local terms energy: -114.546732 where: bonds (distance) C4'-P energy: -18.067 bonds (distance) P-C4' energy: -24.120 flat angles C4'-P-C4' energy: -22.181 flat angles P-C4'-P energy: -17.402 tors. eta vs tors. theta energy: -32.776 Dist. restrs. and SS energy: 5.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -491.183835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.183835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.093536 (E_RNA) where: Base-Base interactions energy: -383.390 where: short stacking energy: -140.203 Base-Backbone interact. energy: 3.080 local terms energy: -114.783047 where: bonds (distance) C4'-P energy: -15.727 bonds (distance) P-C4' energy: -10.804 flat angles C4'-P-C4' energy: -32.351 flat angles P-C4'-P energy: -19.224 tors. eta vs tors. theta energy: -36.678 Dist. restrs. and SS energy: 3.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -491.095977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.095977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.613710 (E_RNA) where: Base-Base interactions energy: -365.850 where: short stacking energy: -125.975 Base-Backbone interact. energy: 0.604 local terms energy: -126.367718 where: bonds (distance) C4'-P energy: -22.494 bonds (distance) P-C4' energy: -19.909 flat angles C4'-P-C4' energy: -29.867 flat angles P-C4'-P energy: -15.952 tors. eta vs tors. theta energy: -38.145 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: 8 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -604.256749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.256749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.505156 (E_RNA) where: Base-Base interactions energy: -434.931 where: short stacking energy: -160.425 Base-Backbone interact. energy: -0.001 local terms energy: -169.573282 where: bonds (distance) C4'-P energy: -31.481 bonds (distance) P-C4' energy: -30.763 flat angles C4'-P-C4' energy: -30.577 flat angles P-C4'-P energy: -25.725 tors. eta vs tors. theta energy: -51.027 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: 2 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -593.440796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.440796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.050784 (E_RNA) where: Base-Base interactions energy: -436.283 where: short stacking energy: -162.815 Base-Backbone interact. energy: -0.001 local terms energy: -157.767072 where: bonds (distance) C4'-P energy: -28.075 bonds (distance) P-C4' energy: -27.864 flat angles C4'-P-C4' energy: -33.220 flat angles P-C4'-P energy: -18.878 tors. eta vs tors. theta energy: -49.730 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -596.337520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.337520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.802290 (E_RNA) where: Base-Base interactions energy: -430.888 where: short stacking energy: -165.690 Base-Backbone interact. energy: -0.441 local terms energy: -165.735801 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -26.300 flat angles C4'-P-C4' energy: -36.187 flat angles P-C4'-P energy: -26.821 tors. eta vs tors. theta energy: -49.523 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -590.020340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.020340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.150099 (E_RNA) where: Base-Base interactions energy: -433.639 where: short stacking energy: -167.539 Base-Backbone interact. energy: -0.123 local terms energy: -156.388752 where: bonds (distance) C4'-P energy: -19.692 bonds (distance) P-C4' energy: -27.791 flat angles C4'-P-C4' energy: -35.533 flat angles P-C4'-P energy: -23.221 tors. eta vs tors. theta energy: -50.152 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: 5, replica: 5 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -570.752794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.752794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.367109 (E_RNA) where: Base-Base interactions energy: -418.114 where: short stacking energy: -163.219 Base-Backbone interact. energy: -0.043 local terms energy: -153.209631 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -27.054 flat angles C4'-P-C4' energy: -32.523 flat angles P-C4'-P energy: -17.876 tors. eta vs tors. theta energy: -48.606 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: 6, replica: 1 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -538.317491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.317491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.776193 (E_RNA) where: Base-Base interactions energy: -399.101 where: short stacking energy: -144.817 Base-Backbone interact. energy: 2.678 local terms energy: -142.400990 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -18.153 flat angles C4'-P-C4' energy: -32.170 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -42.394 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -516.476466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.476466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.232375 (E_RNA) where: Base-Base interactions energy: -376.424 where: short stacking energy: -128.994 Base-Backbone interact. energy: -0.391 local terms energy: -142.416793 where: bonds (distance) C4'-P energy: -29.120 bonds (distance) P-C4' energy: -22.858 flat angles C4'-P-C4' energy: -28.922 flat angles P-C4'-P energy: -19.513 tors. eta vs tors. theta energy: -42.003 Dist. restrs. and SS energy: 2.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -537.327860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.327860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.909617 (E_RNA) where: Base-Base interactions energy: -397.138 where: short stacking energy: -149.386 Base-Backbone interact. energy: -0.005 local terms energy: -140.766472 where: bonds (distance) C4'-P energy: -21.470 bonds (distance) P-C4' energy: -29.205 flat angles C4'-P-C4' energy: -28.186 flat angles P-C4'-P energy: -19.734 tors. eta vs tors. theta energy: -42.171 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: 6 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -501.316897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.316897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.920886 (E_RNA) where: Base-Base interactions energy: -386.425 where: short stacking energy: -141.741 Base-Backbone interact. energy: -0.668 local terms energy: -118.827805 where: bonds (distance) C4'-P energy: -16.727 bonds (distance) P-C4' energy: -15.612 flat angles C4'-P-C4' energy: -29.880 flat angles P-C4'-P energy: -19.966 tors. eta vs tors. theta energy: -36.642 Dist. restrs. and SS energy: 4.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -476.701788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.701788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.687696 (E_RNA) where: Base-Base interactions energy: -364.255 where: short stacking energy: -134.090 Base-Backbone interact. energy: 0.625 local terms energy: -118.058165 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -20.149 flat angles C4'-P-C4' energy: -24.141 flat angles P-C4'-P energy: -13.664 tors. eta vs tors. theta energy: -36.450 Dist. restrs. and SS energy: 4.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -603.953910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.953910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.280125 (E_RNA) where: Base-Base interactions energy: -440.679 where: short stacking energy: -169.064 Base-Backbone interact. energy: -0.000 local terms energy: -163.600522 where: bonds (distance) C4'-P energy: -27.520 bonds (distance) P-C4' energy: -26.585 flat angles C4'-P-C4' energy: -33.743 flat angles P-C4'-P energy: -26.207 tors. eta vs tors. theta energy: -49.546 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -609.266572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.266572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.399821 (E_RNA) where: Base-Base interactions energy: -441.918 where: short stacking energy: -165.460 Base-Backbone interact. energy: -0.003 local terms energy: -167.478758 where: bonds (distance) C4'-P energy: -29.001 bonds (distance) P-C4' energy: -31.950 flat angles C4'-P-C4' energy: -30.396 flat angles P-C4'-P energy: -25.753 tors. eta vs tors. theta energy: -50.379 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: 329 Temperature: 1.000000 Total energy: -592.746202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.746202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.781513 (E_RNA) where: Base-Base interactions energy: -440.919 where: short stacking energy: -169.986 Base-Backbone interact. energy: -0.000 local terms energy: -151.862363 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -19.651 flat angles C4'-P-C4' energy: -33.381 flat angles P-C4'-P energy: -25.869 tors. eta vs tors. theta energy: -51.289 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: 4, replica: 4 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -575.305042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.305042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.851897 (E_RNA) where: Base-Base interactions energy: -420.928 where: short stacking energy: -163.813 Base-Backbone interact. energy: -0.643 local terms energy: -154.281125 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -30.864 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -21.937 tors. eta vs tors. theta energy: -48.873 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: 5, replica: 5 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -577.990289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.990289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.089863 (E_RNA) where: Base-Base interactions energy: -425.388 where: short stacking energy: -154.934 Base-Backbone interact. energy: -0.000 local terms energy: -152.701699 where: bonds (distance) C4'-P energy: -24.019 bonds (distance) P-C4' energy: -26.125 flat angles C4'-P-C4' energy: -28.213 flat angles P-C4'-P energy: -25.422 tors. eta vs tors. theta energy: -48.923 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: 6, replica: 9 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -529.750987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.750987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.403817 (E_RNA) where: Base-Base interactions energy: -399.409 where: short stacking energy: -143.181 Base-Backbone interact. energy: 0.194 local terms energy: -131.189192 where: bonds (distance) C4'-P energy: -19.954 bonds (distance) P-C4' energy: -19.875 flat angles C4'-P-C4' energy: -34.185 flat angles P-C4'-P energy: -18.707 tors. eta vs tors. theta energy: -38.467 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -515.788200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.788200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.064410 (E_RNA) where: Base-Base interactions energy: -379.234 where: short stacking energy: -139.520 Base-Backbone interact. energy: 2.358 local terms energy: -143.247675 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -24.043 flat angles C4'-P-C4' energy: -32.463 flat angles P-C4'-P energy: -20.284 tors. eta vs tors. theta energy: -42.692 Dist. restrs. and SS energy: 2.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.059 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -502.565101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.565101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.195361 (E_RNA) where: Base-Base interactions energy: -383.590 where: short stacking energy: -139.133 Base-Backbone interact. energy: 4.010 local terms energy: -124.614689 where: bonds (distance) C4'-P energy: -22.958 bonds (distance) P-C4' energy: -22.875 flat angles C4'-P-C4' energy: -29.684 flat angles P-C4'-P energy: -8.162 tors. eta vs tors. theta energy: -40.937 Dist. restrs. and SS energy: 1.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -533.273058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.273058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.888596 (E_RNA) where: Base-Base interactions energy: -394.982 where: short stacking energy: -144.477 Base-Backbone interact. energy: -0.470 local terms energy: -138.436838 where: bonds (distance) C4'-P energy: -19.842 bonds (distance) P-C4' energy: -29.522 flat angles C4'-P-C4' energy: -27.971 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: -40.952 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: 7 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -480.749284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.749284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.100106 (E_RNA) where: Base-Base interactions energy: -367.126 where: short stacking energy: -140.654 Base-Backbone interact. energy: 2.194 local terms energy: -118.168366 where: bonds (distance) C4'-P energy: -26.120 bonds (distance) P-C4' energy: -16.798 flat angles C4'-P-C4' energy: -26.580 flat angles P-C4'-P energy: -13.778 tors. eta vs tors. theta energy: -34.892 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: 1, replica: 8 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -607.794540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.794540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.811805 (E_RNA) where: Base-Base interactions energy: -440.403 where: short stacking energy: -167.876 Base-Backbone interact. energy: -0.001 local terms energy: -167.407803 where: bonds (distance) C4'-P energy: -24.286 bonds (distance) P-C4' energy: -29.628 flat angles C4'-P-C4' energy: -33.063 flat angles P-C4'-P energy: -28.957 tors. eta vs tors. theta energy: -51.474 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -593.209903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.209903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.313105 (E_RNA) where: Base-Base interactions energy: -431.478 where: short stacking energy: -163.485 Base-Backbone interact. energy: -0.001 local terms energy: -161.834008 where: bonds (distance) C4'-P energy: -26.627 bonds (distance) P-C4' energy: -26.913 flat angles C4'-P-C4' energy: -34.000 flat angles P-C4'-P energy: -25.444 tors. eta vs tors. theta energy: -48.850 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: 2 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -586.949650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.949650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.193674 (E_RNA) where: Base-Base interactions energy: -420.377 where: short stacking energy: -162.719 Base-Backbone interact. energy: -0.001 local terms energy: -166.816372 where: bonds (distance) C4'-P energy: -28.167 bonds (distance) P-C4' energy: -32.902 flat angles C4'-P-C4' energy: -32.470 flat angles P-C4'-P energy: -23.605 tors. eta vs tors. theta energy: -49.672 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -585.681037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.681037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.784625 (E_RNA) where: Base-Base interactions energy: -429.115 where: short stacking energy: -158.657 Base-Backbone interact. energy: -0.004 local terms energy: -156.665447 where: bonds (distance) C4'-P energy: -29.943 bonds (distance) P-C4' energy: -26.385 flat angles C4'-P-C4' energy: -31.536 flat angles P-C4'-P energy: -19.593 tors. eta vs tors. theta energy: -49.208 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -572.943693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.943693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.470534 (E_RNA) where: Base-Base interactions energy: -420.859 where: short stacking energy: -161.263 Base-Backbone interact. energy: 0.702 local terms energy: -153.445912 where: bonds (distance) C4'-P energy: -25.207 bonds (distance) P-C4' energy: -27.406 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -20.493 tors. eta vs tors. theta energy: -48.661 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -525.076295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.076295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.364756 (E_RNA) where: Base-Base interactions energy: -397.251 where: short stacking energy: -146.517 Base-Backbone interact. energy: 1.213 local terms energy: -129.327105 where: bonds (distance) C4'-P energy: -19.298 bonds (distance) P-C4' energy: -23.724 flat angles C4'-P-C4' energy: -28.957 flat angles P-C4'-P energy: -15.820 tors. eta vs tors. theta energy: -41.528 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -520.885669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.885669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.498234 (E_RNA) where: Base-Base interactions energy: -395.476 where: short stacking energy: -141.630 Base-Backbone interact. energy: -0.134 local terms energy: -125.888852 where: bonds (distance) C4'-P energy: -17.635 bonds (distance) P-C4' energy: -19.868 flat angles C4'-P-C4' energy: -27.294 flat angles P-C4'-P energy: -21.400 tors. eta vs tors. theta energy: -39.692 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -531.187335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.187335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.041808 (E_RNA) where: Base-Base interactions energy: -396.737 where: short stacking energy: -145.117 Base-Backbone interact. energy: -0.365 local terms energy: -135.436150 where: bonds (distance) C4'-P energy: -20.834 bonds (distance) P-C4' energy: -28.424 flat angles C4'-P-C4' energy: -28.963 flat angles P-C4'-P energy: -15.966 tors. eta vs tors. theta energy: -41.249 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.496 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -531.558420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.558420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.071567 (E_RNA) where: Base-Base interactions energy: -395.570 where: short stacking energy: -145.167 Base-Backbone interact. energy: -0.222 local terms energy: -136.280037 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -29.767 flat angles C4'-P-C4' energy: -23.111 flat angles P-C4'-P energy: -17.322 tors. eta vs tors. theta energy: -43.452 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -496.810199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.810199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.359204 (E_RNA) where: Base-Base interactions energy: -367.381 where: short stacking energy: -137.575 Base-Backbone interact. energy: 0.027 local terms energy: -131.005772 where: bonds (distance) C4'-P energy: -24.861 bonds (distance) P-C4' energy: -15.914 flat angles C4'-P-C4' energy: -32.643 flat angles P-C4'-P energy: -17.675 tors. eta vs tors. theta energy: -39.913 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: 1, replica: 8 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -597.544640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.544640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.706675 (E_RNA) where: Base-Base interactions energy: -447.877 where: short stacking energy: -166.743 Base-Backbone interact. energy: -0.002 local terms energy: -149.827497 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -25.972 flat angles C4'-P-C4' energy: -32.342 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -49.005 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -588.205252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.205252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.747681 (E_RNA) where: Base-Base interactions energy: -424.299 where: short stacking energy: -162.473 Base-Backbone interact. energy: -0.468 local terms energy: -166.839406 where: bonds (distance) C4'-P energy: -30.247 bonds (distance) P-C4' energy: -33.434 flat angles C4'-P-C4' energy: -28.192 flat angles P-C4'-P energy: -25.316 tors. eta vs tors. theta energy: -49.650 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.859 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -594.056981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.056981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.167898 (E_RNA) where: Base-Base interactions energy: -433.158 where: short stacking energy: -160.519 Base-Backbone interact. energy: -0.000 local terms energy: -161.009895 where: bonds (distance) C4'-P energy: -29.683 bonds (distance) P-C4' energy: -26.887 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -25.120 tors. eta vs tors. theta energy: -48.585 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: 4 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -576.416003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.416003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.470451 (E_RNA) where: Base-Base interactions energy: -418.124 where: short stacking energy: -157.814 Base-Backbone interact. energy: -0.002 local terms energy: -158.344989 where: bonds (distance) C4'-P energy: -32.180 bonds (distance) P-C4' energy: -21.514 flat angles C4'-P-C4' energy: -30.190 flat angles P-C4'-P energy: -25.105 tors. eta vs tors. theta energy: -49.355 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: 5, replica: 5 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -575.141982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.141982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.310276 (E_RNA) where: Base-Base interactions energy: -428.408 where: short stacking energy: -161.812 Base-Backbone interact. energy: -0.043 local terms energy: -147.125280 where: bonds (distance) C4'-P energy: -28.306 bonds (distance) P-C4' energy: -26.121 flat angles C4'-P-C4' energy: -26.587 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -45.729 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -526.323494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.323494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.024681 (E_RNA) where: Base-Base interactions energy: -385.666 where: short stacking energy: -140.557 Base-Backbone interact. energy: 0.160 local terms energy: -141.518466 where: bonds (distance) C4'-P energy: -20.431 bonds (distance) P-C4' energy: -21.937 flat angles C4'-P-C4' energy: -27.454 flat angles P-C4'-P energy: -28.058 tors. eta vs tors. theta energy: -43.639 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -519.744149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.744149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.116049 (E_RNA) where: Base-Base interactions energy: -395.547 where: short stacking energy: -144.783 Base-Backbone interact. energy: 2.409 local terms energy: -127.978028 where: bonds (distance) C4'-P energy: -21.211 bonds (distance) P-C4' energy: -23.542 flat angles C4'-P-C4' energy: -24.306 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: -37.179 Dist. restrs. and SS energy: 1.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -535.877953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.877953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.763932 (E_RNA) where: Base-Base interactions energy: -393.477 where: short stacking energy: -148.877 Base-Backbone interact. energy: -0.165 local terms energy: -143.518608 where: bonds (distance) C4'-P energy: -18.008 bonds (distance) P-C4' energy: -29.426 flat angles C4'-P-C4' energy: -29.981 flat angles P-C4'-P energy: -23.370 tors. eta vs tors. theta energy: -42.734 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -517.926449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.926449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.802993 (E_RNA) where: Base-Base interactions energy: -382.205 where: short stacking energy: -139.779 Base-Backbone interact. energy: 0.994 local terms energy: -138.591711 where: bonds (distance) C4'-P energy: -27.325 bonds (distance) P-C4' energy: -23.136 flat angles C4'-P-C4' energy: -25.620 flat angles P-C4'-P energy: -23.322 tors. eta vs tors. theta energy: -39.189 Dist. restrs. and SS energy: 1.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -482.462430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.462430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.059866 (E_RNA) where: Base-Base interactions energy: -376.004 where: short stacking energy: -141.347 Base-Backbone interact. energy: -1.673 local terms energy: -109.382614 where: bonds (distance) C4'-P energy: -12.774 bonds (distance) P-C4' energy: -21.659 flat angles C4'-P-C4' energy: -19.477 flat angles P-C4'-P energy: -19.239 tors. eta vs tors. theta energy: -36.232 Dist. restrs. and SS energy: 4.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -601.619098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.619098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.898338 (E_RNA) where: Base-Base interactions energy: -440.315 where: short stacking energy: -166.006 Base-Backbone interact. energy: -0.002 local terms energy: -161.581098 where: bonds (distance) C4'-P energy: -23.128 bonds (distance) P-C4' energy: -32.248 flat angles C4'-P-C4' energy: -34.902 flat angles P-C4'-P energy: -22.137 tors. eta vs tors. theta energy: -49.166 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -601.061209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.061209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.281006 (E_RNA) where: Base-Base interactions energy: -435.588 where: short stacking energy: -165.948 Base-Backbone interact. energy: -0.000 local terms energy: -165.891953 where: bonds (distance) C4'-P energy: -28.718 bonds (distance) P-C4' energy: -31.948 flat angles C4'-P-C4' energy: -35.226 flat angles P-C4'-P energy: -20.797 tors. eta vs tors. theta energy: -49.203 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -592.725518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.725518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.020711 (E_RNA) where: Base-Base interactions energy: -434.652 where: short stacking energy: -169.240 Base-Backbone interact. energy: -0.002 local terms energy: -158.443903 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -27.414 flat angles C4'-P-C4' energy: -31.693 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: -47.537 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -589.275445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.275445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.341647 (E_RNA) where: Base-Base interactions energy: -427.853 where: short stacking energy: -163.365 Base-Backbone interact. energy: -0.001 local terms energy: -161.487862 where: bonds (distance) C4'-P energy: -24.679 bonds (distance) P-C4' energy: -29.260 flat angles C4'-P-C4' energy: -32.670 flat angles P-C4'-P energy: -25.737 tors. eta vs tors. theta energy: -49.142 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: 5, replica: 5 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -570.055335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.055335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.108619 (E_RNA) where: Base-Base interactions energy: -421.278 where: short stacking energy: -161.200 Base-Backbone interact. energy: -0.280 local terms energy: -149.058105 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -28.671 flat angles C4'-P-C4' energy: -25.162 flat angles P-C4'-P energy: -22.829 tors. eta vs tors. theta energy: -48.609 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.508 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -534.053723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.053723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.317000 (E_RNA) where: Base-Base interactions energy: -397.486 where: short stacking energy: -134.871 Base-Backbone interact. energy: 3.737 local terms energy: -140.568418 where: bonds (distance) C4'-P energy: -26.567 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -29.216 flat angles P-C4'-P energy: -24.341 tors. eta vs tors. theta energy: -36.216 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: 332 Temperature: 1.200000 Total energy: -521.966570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.966570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.558389 (E_RNA) where: Base-Base interactions energy: -391.511 where: short stacking energy: -141.852 Base-Backbone interact. energy: -0.085 local terms energy: -132.560005 where: bonds (distance) C4'-P energy: -23.682 bonds (distance) P-C4' energy: -18.588 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -17.962 tors. eta vs tors. theta energy: -41.725 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.597 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -529.677636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.677636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.349570 (E_RNA) where: Base-Base interactions energy: -403.032 where: short stacking energy: -145.144 Base-Backbone interact. energy: -0.048 local terms energy: -127.269915 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -19.919 flat angles C4'-P-C4' energy: -28.714 flat angles P-C4'-P energy: -17.054 tors. eta vs tors. theta energy: -39.773 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: 1 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -520.718718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.718718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.888404 (E_RNA) where: Base-Base interactions energy: -389.300 where: short stacking energy: -144.420 Base-Backbone interact. energy: 2.537 local terms energy: -135.125429 where: bonds (distance) C4'-P energy: -17.285 bonds (distance) P-C4' energy: -25.108 flat angles C4'-P-C4' energy: -28.079 flat angles P-C4'-P energy: -24.350 tors. eta vs tors. theta energy: -40.303 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -491.861199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.861199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.312180 (E_RNA) where: Base-Base interactions energy: -371.303 where: short stacking energy: -129.300 Base-Backbone interact. energy: -0.001 local terms energy: -122.007624 where: bonds (distance) C4'-P energy: -20.249 bonds (distance) P-C4' energy: -25.091 flat angles C4'-P-C4' energy: -21.561 flat angles P-C4'-P energy: -15.287 tors. eta vs tors. theta energy: -39.819 Dist. restrs. and SS energy: 1.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -601.530616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.530616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.827320 (E_RNA) where: Base-Base interactions energy: -445.233 where: short stacking energy: -168.599 Base-Backbone interact. energy: -0.000 local terms energy: -156.594002 where: bonds (distance) C4'-P energy: -21.727 bonds (distance) P-C4' energy: -21.236 flat angles C4'-P-C4' energy: -34.793 flat angles P-C4'-P energy: -28.315 tors. eta vs tors. theta energy: -50.522 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: 3 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -598.566334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.566334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.003390 (E_RNA) where: Base-Base interactions energy: -435.000 where: short stacking energy: -165.393 Base-Backbone interact. energy: -0.006 local terms energy: -164.701959 where: bonds (distance) C4'-P energy: -30.812 bonds (distance) P-C4' energy: -21.254 flat angles C4'-P-C4' energy: -35.587 flat angles P-C4'-P energy: -26.854 tors. eta vs tors. theta energy: -50.195 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.705 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -592.377456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.377456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.411084 (E_RNA) where: Base-Base interactions energy: -436.802 where: short stacking energy: -167.160 Base-Backbone interact. energy: -0.000 local terms energy: -155.608485 where: bonds (distance) C4'-P energy: -21.851 bonds (distance) P-C4' energy: -28.641 flat angles C4'-P-C4' energy: -32.222 flat angles P-C4'-P energy: -26.002 tors. eta vs tors. theta energy: -46.892 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -576.210407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.210407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.571431 (E_RNA) where: Base-Base interactions energy: -426.423 where: short stacking energy: -160.384 Base-Backbone interact. energy: -0.001 local terms energy: -150.147428 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -27.176 flat angles C4'-P-C4' energy: -28.240 flat angles P-C4'-P energy: -19.349 tors. eta vs tors. theta energy: -48.133 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -558.992612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.992612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.463937 (E_RNA) where: Base-Base interactions energy: -412.198 where: short stacking energy: -151.979 Base-Backbone interact. energy: 0.781 local terms energy: -148.047009 where: bonds (distance) C4'-P energy: -25.306 bonds (distance) P-C4' energy: -30.590 flat angles C4'-P-C4' energy: -26.554 flat angles P-C4'-P energy: -20.592 tors. eta vs tors. theta energy: -45.005 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -529.577151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.577151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.653130 (E_RNA) where: Base-Base interactions energy: -385.246 where: short stacking energy: -151.455 Base-Backbone interact. energy: -0.295 local terms energy: -147.153143 where: bonds (distance) C4'-P energy: -25.867 bonds (distance) P-C4' energy: -29.738 flat angles C4'-P-C4' energy: -26.317 flat angles P-C4'-P energy: -21.361 tors. eta vs tors. theta energy: -43.871 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.041 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -521.573221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.573221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.313493 (E_RNA) where: Base-Base interactions energy: -391.038 where: short stacking energy: -146.489 Base-Backbone interact. energy: 0.548 local terms energy: -133.823951 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -20.439 flat angles C4'-P-C4' energy: -30.492 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -35.643 Dist. restrs. and SS energy: 2.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -518.576796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.576796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.445077 (E_RNA) where: Base-Base interactions energy: -390.355 where: short stacking energy: -151.471 Base-Backbone interact. energy: 2.027 local terms energy: -131.117251 where: bonds (distance) C4'-P energy: -18.919 bonds (distance) P-C4' energy: -21.756 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -14.503 tors. eta vs tors. theta energy: -44.337 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -497.831327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.831327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.914868 (E_RNA) where: Base-Base interactions energy: -375.427 where: short stacking energy: -133.738 Base-Backbone interact. energy: 4.607 local terms energy: -128.094899 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -28.171 flat angles C4'-P-C4' energy: -21.775 flat angles P-C4'-P energy: -18.874 tors. eta vs tors. theta energy: -34.688 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: 10, replica: 7 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -491.812330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.812330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.231900 (E_RNA) where: Base-Base interactions energy: -371.701 where: short stacking energy: -139.664 Base-Backbone interact. energy: -1.181 local terms energy: -125.960147 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -6.678 flat angles C4'-P-C4' energy: -32.843 flat angles P-C4'-P energy: -20.226 tors. eta vs tors. theta energy: -40.631 Dist. restrs. and SS energy: 6.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.610 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -607.227630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.227630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.425367 (E_RNA) where: Base-Base interactions energy: -446.547 where: short stacking energy: -170.923 Base-Backbone interact. energy: -0.003 local terms energy: -160.875786 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -23.910 flat angles C4'-P-C4' energy: -33.968 flat angles P-C4'-P energy: -25.313 tors. eta vs tors. theta energy: -52.216 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -594.057065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.057065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.301847 (E_RNA) where: Base-Base interactions energy: -433.003 where: short stacking energy: -163.261 Base-Backbone interact. energy: -0.000 local terms energy: -163.699646 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -28.002 flat angles C4'-P-C4' energy: -34.975 flat angles P-C4'-P energy: -28.484 tors. eta vs tors. theta energy: -49.428 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.401 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -592.097684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.097684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.316106 (E_RNA) where: Base-Base interactions energy: -436.065 where: short stacking energy: -168.296 Base-Backbone interact. energy: -0.069 local terms energy: -156.181951 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -24.113 flat angles C4'-P-C4' energy: -32.944 flat angles P-C4'-P energy: -24.032 tors. eta vs tors. theta energy: -49.890 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: 334 Temperature: 1.050000 Total energy: -578.657647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.657647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.688151 (E_RNA) where: Base-Base interactions energy: -425.554 where: short stacking energy: -161.631 Base-Backbone interact. energy: -0.576 local terms energy: -153.425393 where: bonds (distance) C4'-P energy: -27.366 bonds (distance) P-C4' energy: -25.944 flat angles C4'-P-C4' energy: -28.527 flat angles P-C4'-P energy: -21.967 tors. eta vs tors. theta energy: -49.621 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.867 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -578.123430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.123430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.483653 (E_RNA) where: Base-Base interactions energy: -429.483 where: short stacking energy: -161.653 Base-Backbone interact. energy: -0.123 local terms energy: -148.877458 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -26.827 flat angles C4'-P-C4' energy: -30.521 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -44.992 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: 10 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -542.363939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.363939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.621694 (E_RNA) where: Base-Base interactions energy: -402.475 where: short stacking energy: -149.175 Base-Backbone interact. energy: -0.005 local terms energy: -141.486050 where: bonds (distance) C4'-P energy: -19.877 bonds (distance) P-C4' energy: -24.546 flat angles C4'-P-C4' energy: -33.876 flat angles P-C4'-P energy: -21.957 tors. eta vs tors. theta energy: -41.229 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.344 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -524.469886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.469886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.099167 (E_RNA) where: Base-Base interactions energy: -394.814 where: short stacking energy: -149.885 Base-Backbone interact. energy: 0.613 local terms energy: -132.897781 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -13.414 flat angles C4'-P-C4' energy: -32.314 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -40.756 Dist. restrs. and SS energy: 2.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -503.606493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.606493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.306468 (E_RNA) where: Base-Base interactions energy: -380.496 where: short stacking energy: -139.265 Base-Backbone interact. energy: -0.818 local terms energy: -123.108862 where: bonds (distance) C4'-P energy: -17.541 bonds (distance) P-C4' energy: -28.104 flat angles C4'-P-C4' energy: -25.540 flat angles P-C4'-P energy: -17.225 tors. eta vs tors. theta energy: -34.699 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -519.889192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.889192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.278714 (E_RNA) where: Base-Base interactions energy: -386.590 where: short stacking energy: -149.463 Base-Backbone interact. energy: 0.645 local terms energy: -135.333582 where: bonds (distance) C4'-P energy: -26.473 bonds (distance) P-C4' energy: -22.670 flat angles C4'-P-C4' energy: -22.609 flat angles P-C4'-P energy: -25.739 tors. eta vs tors. theta energy: -37.842 Dist. restrs. and SS energy: 1.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -483.362165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.362165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.761982 (E_RNA) where: Base-Base interactions energy: -365.524 where: short stacking energy: -133.677 Base-Backbone interact. energy: -1.030 local terms energy: -119.207556 where: bonds (distance) C4'-P energy: -21.419 bonds (distance) P-C4' energy: -20.026 flat angles C4'-P-C4' energy: -24.411 flat angles P-C4'-P energy: -20.335 tors. eta vs tors. theta energy: -33.016 Dist. restrs. and SS energy: 2.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -602.022254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.022254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.217138 (E_RNA) where: Base-Base interactions energy: -434.816 where: short stacking energy: -162.916 Base-Backbone interact. energy: -0.244 local terms energy: -167.157450 where: bonds (distance) C4'-P energy: -24.854 bonds (distance) P-C4' energy: -30.354 flat angles C4'-P-C4' energy: -34.643 flat angles P-C4'-P energy: -26.364 tors. eta vs tors. theta energy: -50.942 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -602.068896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.068896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.345356 (E_RNA) where: Base-Base interactions energy: -438.025 where: short stacking energy: -165.879 Base-Backbone interact. energy: -0.216 local terms energy: -164.103789 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -28.533 flat angles C4'-P-C4' energy: -36.350 flat angles P-C4'-P energy: -21.584 tors. eta vs tors. theta energy: -51.757 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -586.070345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.070345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.223392 (E_RNA) where: Base-Base interactions energy: -433.370 where: short stacking energy: -166.954 Base-Backbone interact. energy: -0.002 local terms energy: -152.851379 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -28.348 flat angles C4'-P-C4' energy: -28.126 flat angles P-C4'-P energy: -22.381 tors. eta vs tors. theta energy: -49.332 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -578.908352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.908352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.240352 (E_RNA) where: Base-Base interactions energy: -428.850 where: short stacking energy: -165.097 Base-Backbone interact. energy: -0.027 local terms energy: -152.828729 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -24.024 flat angles C4'-P-C4' energy: -27.213 flat angles P-C4'-P energy: -24.286 tors. eta vs tors. theta energy: -51.273 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.465 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -576.470230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.470230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.745131 (E_RNA) where: Base-Base interactions energy: -425.455 where: short stacking energy: -160.500 Base-Backbone interact. energy: -0.000 local terms energy: -152.035891 where: bonds (distance) C4'-P energy: -28.393 bonds (distance) P-C4' energy: -22.336 flat angles C4'-P-C4' energy: -28.111 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -51.584 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.746 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -524.649636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.649636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.970234 (E_RNA) where: Base-Base interactions energy: -376.174 where: short stacking energy: -138.798 Base-Backbone interact. energy: -0.019 local terms energy: -150.777801 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -29.266 flat angles C4'-P-C4' energy: -33.263 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -41.562 Dist. restrs. and SS energy: 2.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -529.004490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.004490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.287029 (E_RNA) where: Base-Base interactions energy: -405.110 where: short stacking energy: -152.769 Base-Backbone interact. energy: -0.194 local terms energy: -124.055566 where: bonds (distance) C4'-P energy: -17.778 bonds (distance) P-C4' energy: -16.499 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -15.594 tors. eta vs tors. theta energy: -42.865 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -512.660205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.660205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.006721 (E_RNA) where: Base-Base interactions energy: -386.309 where: short stacking energy: -140.666 Base-Backbone interact. energy: 0.250 local terms energy: -126.947492 where: bonds (distance) C4'-P energy: -21.435 bonds (distance) P-C4' energy: -17.751 flat angles C4'-P-C4' energy: -26.522 flat angles P-C4'-P energy: -23.466 tors. eta vs tors. theta energy: -37.773 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: 9 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -512.040681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.040681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.159632 (E_RNA) where: Base-Base interactions energy: -385.224 where: short stacking energy: -143.523 Base-Backbone interact. energy: -0.223 local terms energy: -127.712596 where: bonds (distance) C4'-P energy: -24.374 bonds (distance) P-C4' energy: -16.026 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -17.288 tors. eta vs tors. theta energy: -38.708 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -499.652245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.652245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.141677 (E_RNA) where: Base-Base interactions energy: -371.187 where: short stacking energy: -133.639 Base-Backbone interact. energy: 0.638 local terms energy: -130.593146 where: bonds (distance) C4'-P energy: -20.874 bonds (distance) P-C4' energy: -27.101 flat angles C4'-P-C4' energy: -27.900 flat angles P-C4'-P energy: -17.047 tors. eta vs tors. theta energy: -37.671 Dist. restrs. and SS energy: 1.489 (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: 4 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -599.029737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.029737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.453333 (E_RNA) where: Base-Base interactions energy: -438.582 where: short stacking energy: -171.436 Base-Backbone interact. energy: -0.041 local terms energy: -160.829813 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -28.191 flat angles C4'-P-C4' energy: -33.316 flat angles P-C4'-P energy: -24.591 tors. eta vs tors. theta energy: -49.269 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -593.127897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.127897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.169574 (E_RNA) where: Base-Base interactions energy: -438.616 where: short stacking energy: -167.611 Base-Backbone interact. energy: -0.002 local terms energy: -154.552549 where: bonds (distance) C4'-P energy: -28.305 bonds (distance) P-C4' energy: -19.758 flat angles C4'-P-C4' energy: -33.077 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -49.383 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -591.919686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.919686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.265677 (E_RNA) where: Base-Base interactions energy: -437.867 where: short stacking energy: -165.327 Base-Backbone interact. energy: -0.000 local terms energy: -154.769761 where: bonds (distance) C4'-P energy: -29.176 bonds (distance) P-C4' energy: -23.914 flat angles C4'-P-C4' energy: -33.132 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: -46.074 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -579.620532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.620532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.239119 (E_RNA) where: Base-Base interactions energy: -422.502 where: short stacking energy: -162.530 Base-Backbone interact. energy: -0.633 local terms energy: -157.103923 where: bonds (distance) C4'-P energy: -24.287 bonds (distance) P-C4' energy: -28.866 flat angles C4'-P-C4' energy: -30.233 flat angles P-C4'-P energy: -26.709 tors. eta vs tors. theta energy: -47.009 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: 5 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -580.141368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.141368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.360817 (E_RNA) where: Base-Base interactions energy: -423.650 where: short stacking energy: -161.073 Base-Backbone interact. energy: -0.001 local terms energy: -156.709384 where: bonds (distance) C4'-P energy: -27.722 bonds (distance) P-C4' energy: -23.506 flat angles C4'-P-C4' energy: -33.905 flat angles P-C4'-P energy: -22.489 tors. eta vs tors. theta energy: -49.088 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: 1 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -523.492499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.492499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.101960 (E_RNA) where: Base-Base interactions energy: -393.795 where: short stacking energy: -152.539 Base-Backbone interact. energy: -0.044 local terms energy: -131.262873 where: bonds (distance) C4'-P energy: -28.185 bonds (distance) P-C4' energy: -13.267 flat angles C4'-P-C4' energy: -30.506 flat angles P-C4'-P energy: -18.690 tors. eta vs tors. theta energy: -40.615 Dist. restrs. and SS energy: 1.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -531.753046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.753046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.170823 (E_RNA) where: Base-Base interactions energy: -411.789 where: short stacking energy: -150.721 Base-Backbone interact. energy: -0.222 local terms energy: -120.159827 where: bonds (distance) C4'-P energy: -18.580 bonds (distance) P-C4' energy: -21.961 flat angles C4'-P-C4' energy: -21.943 flat angles P-C4'-P energy: -16.135 tors. eta vs tors. theta energy: -41.541 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -512.534354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.534354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.177052 (E_RNA) where: Base-Base interactions energy: -384.568 where: short stacking energy: -143.631 Base-Backbone interact. energy: -1.430 local terms energy: -130.178837 where: bonds (distance) C4'-P energy: -26.641 bonds (distance) P-C4' energy: -24.674 flat angles C4'-P-C4' energy: -23.417 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: -35.599 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: 9, replica: 9 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -514.346478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.346478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.825582 (E_RNA) where: Base-Base interactions energy: -381.467 where: short stacking energy: -134.614 Base-Backbone interact. energy: -1.671 local terms energy: -132.687508 where: bonds (distance) C4'-P energy: -24.981 bonds (distance) P-C4' energy: -25.949 flat angles C4'-P-C4' energy: -27.135 flat angles P-C4'-P energy: -19.258 tors. eta vs tors. theta energy: -35.365 Dist. restrs. and SS energy: 1.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -490.042186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.042186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.186557 (E_RNA) where: Base-Base interactions energy: -363.940 where: short stacking energy: -136.727 Base-Backbone interact. energy: 0.025 local terms energy: -127.271490 where: bonds (distance) C4'-P energy: -21.429 bonds (distance) P-C4' energy: -17.956 flat angles C4'-P-C4' energy: -29.374 flat angles P-C4'-P energy: -19.590 tors. eta vs tors. theta energy: -38.922 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -602.526257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.526257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.713135 (E_RNA) where: Base-Base interactions energy: -439.411 where: short stacking energy: -167.472 Base-Backbone interact. energy: -0.003 local terms energy: -163.299674 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -32.091 flat angles C4'-P-C4' energy: -33.360 flat angles P-C4'-P energy: -23.862 tors. eta vs tors. theta energy: -49.181 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -591.161684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.161684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.352873 (E_RNA) where: Base-Base interactions energy: -437.056 where: short stacking energy: -163.936 Base-Backbone interact. energy: -0.084 local terms energy: -154.212620 where: bonds (distance) C4'-P energy: -27.432 bonds (distance) P-C4' energy: -19.316 flat angles C4'-P-C4' energy: -33.145 flat angles P-C4'-P energy: -26.300 tors. eta vs tors. theta energy: -48.019 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: 337 Temperature: 1.000000 Total energy: -592.687227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.687227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.792137 (E_RNA) where: Base-Base interactions energy: -427.954 where: short stacking energy: -167.124 Base-Backbone interact. energy: -0.002 local terms energy: -164.836363 where: bonds (distance) C4'-P energy: -29.984 bonds (distance) P-C4' energy: -31.453 flat angles C4'-P-C4' energy: -26.890 flat angles P-C4'-P energy: -26.169 tors. eta vs tors. theta energy: -50.340 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: 5 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -582.240251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.240251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.629617 (E_RNA) where: Base-Base interactions energy: -424.527 where: short stacking energy: -162.606 Base-Backbone interact. energy: -0.012 local terms energy: -158.091199 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -29.445 flat angles C4'-P-C4' energy: -31.403 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -47.921 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -573.798710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.798710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.827049 (E_RNA) where: Base-Base interactions energy: -425.752 where: short stacking energy: -158.517 Base-Backbone interact. energy: -0.290 local terms energy: -147.784233 where: bonds (distance) C4'-P energy: -22.803 bonds (distance) P-C4' energy: -26.978 flat angles C4'-P-C4' energy: -29.917 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -48.822 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: 10 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -532.880455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.880455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.794253 (E_RNA) where: Base-Base interactions energy: -397.848 where: short stacking energy: -145.920 Base-Backbone interact. energy: -0.210 local terms energy: -135.735976 where: bonds (distance) C4'-P energy: -25.111 bonds (distance) P-C4' energy: -23.225 flat angles C4'-P-C4' energy: -32.485 flat angles P-C4'-P energy: -15.383 tors. eta vs tors. theta energy: -39.532 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: 7, replica: 1 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -519.580269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.580269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.737817 (E_RNA) where: Base-Base interactions energy: -386.303 where: short stacking energy: -142.267 Base-Backbone interact. energy: -0.027 local terms energy: -135.408448 where: bonds (distance) C4'-P energy: -24.205 bonds (distance) P-C4' energy: -29.593 flat angles C4'-P-C4' energy: -29.598 flat angles P-C4'-P energy: -13.400 tors. eta vs tors. theta energy: -38.612 Dist. restrs. and SS energy: 2.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -518.835528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.835528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.042815 (E_RNA) where: Base-Base interactions energy: -386.893 where: short stacking energy: -135.028 Base-Backbone interact. energy: -0.573 local terms energy: -132.575928 where: bonds (distance) C4'-P energy: -21.201 bonds (distance) P-C4' energy: -24.029 flat angles C4'-P-C4' energy: -27.611 flat angles P-C4'-P energy: -22.220 tors. eta vs tors. theta energy: -37.515 Dist. restrs. and SS energy: 1.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -491.329809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.329809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.585530 (E_RNA) where: Base-Base interactions energy: -364.729 where: short stacking energy: -134.618 Base-Backbone interact. energy: -0.092 local terms energy: -128.764352 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -23.696 flat angles C4'-P-C4' energy: -26.012 flat angles P-C4'-P energy: -17.270 tors. eta vs tors. theta energy: -38.855 Dist. restrs. and SS energy: 2.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -487.123148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.123148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.658504 (E_RNA) where: Base-Base interactions energy: -369.417 where: short stacking energy: -136.160 Base-Backbone interact. energy: 1.092 local terms energy: -121.333815 where: bonds (distance) C4'-P energy: -9.542 bonds (distance) P-C4' energy: -25.128 flat angles C4'-P-C4' energy: -31.013 flat angles P-C4'-P energy: -14.360 tors. eta vs tors. theta energy: -41.291 Dist. restrs. and SS energy: 2.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -596.883392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.883392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.915520 (E_RNA) where: Base-Base interactions energy: -443.607 where: short stacking energy: -164.377 Base-Backbone interact. energy: -0.002 local terms energy: -153.306984 where: bonds (distance) C4'-P energy: -20.928 bonds (distance) P-C4' energy: -30.587 flat angles C4'-P-C4' energy: -28.089 flat angles P-C4'-P energy: -25.512 tors. eta vs tors. theta energy: -48.191 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -585.493492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.493492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.868595 (E_RNA) where: Base-Base interactions energy: -428.432 where: short stacking energy: -160.871 Base-Backbone interact. energy: -0.004 local terms energy: -157.432969 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -32.161 flat angles C4'-P-C4' energy: -31.718 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: -48.067 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: 3, replica: 5 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -590.304475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.304475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.685469 (E_RNA) where: Base-Base interactions energy: -428.039 where: short stacking energy: -160.867 Base-Backbone interact. energy: -0.001 local terms energy: -162.645498 where: bonds (distance) C4'-P energy: -27.939 bonds (distance) P-C4' energy: -29.916 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -26.249 tors. eta vs tors. theta energy: -49.691 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -579.909609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.909609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.967789 (E_RNA) where: Base-Base interactions energy: -427.683 where: short stacking energy: -160.365 Base-Backbone interact. energy: -0.004 local terms energy: -152.281197 where: bonds (distance) C4'-P energy: -22.044 bonds (distance) P-C4' energy: -28.059 flat angles C4'-P-C4' energy: -28.094 flat angles P-C4'-P energy: -24.174 tors. eta vs tors. theta energy: -49.910 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: 5, replica: 3 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -573.656967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.656967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.019149 (E_RNA) where: Base-Base interactions energy: -419.825 where: short stacking energy: -158.918 Base-Backbone interact. energy: -0.001 local terms energy: -154.193059 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -28.401 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: -46.437 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: 338 Temperature: 1.150000 Total energy: -533.930177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.930177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.108104 (E_RNA) where: Base-Base interactions energy: -403.217 where: short stacking energy: -145.387 Base-Backbone interact. energy: 0.962 local terms energy: -132.528013 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -24.667 flat angles C4'-P-C4' energy: -27.265 flat angles P-C4'-P energy: -19.486 tors. eta vs tors. theta energy: -38.937 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.674 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -518.187599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.187599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.305725 (E_RNA) where: Base-Base interactions energy: -390.730 where: short stacking energy: -142.688 Base-Backbone interact. energy: -0.336 local terms energy: -132.240045 where: bonds (distance) C4'-P energy: -22.618 bonds (distance) P-C4' energy: -26.412 flat angles C4'-P-C4' energy: -24.449 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -37.616 Dist. restrs. and SS energy: 5.118 (S_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: 338 Temperature: 1.250000 Total energy: -520.792208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.792208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.952436 (E_RNA) where: Base-Base interactions energy: -390.678 where: short stacking energy: -137.897 Base-Backbone interact. energy: 0.026 local terms energy: -131.300912 where: bonds (distance) C4'-P energy: -19.227 bonds (distance) P-C4' energy: -19.172 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: -39.812 Dist. restrs. and SS energy: 1.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -481.518287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.518287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.561739 (E_RNA) where: Base-Base interactions energy: -365.207 where: short stacking energy: -138.111 Base-Backbone interact. energy: 2.282 local terms energy: -122.637104 where: bonds (distance) C4'-P energy: -25.345 bonds (distance) P-C4' energy: -24.734 flat angles C4'-P-C4' energy: -22.064 flat angles P-C4'-P energy: -16.678 tors. eta vs tors. theta energy: -33.816 Dist. restrs. and SS energy: 4.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -513.885806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.885806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.954375 (E_RNA) where: Base-Base interactions energy: -383.656 where: short stacking energy: -141.215 Base-Backbone interact. energy: -0.149 local terms energy: -132.149613 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -23.103 flat angles C4'-P-C4' energy: -30.146 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: -35.851 Dist. restrs. and SS energy: 2.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -599.245077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.245077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.375844 (E_RNA) where: Base-Base interactions energy: -431.921 where: short stacking energy: -167.842 Base-Backbone interact. energy: -0.001 local terms energy: -167.452922 where: bonds (distance) C4'-P energy: -27.993 bonds (distance) P-C4' energy: -33.092 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -25.465 tors. eta vs tors. theta energy: -48.931 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: 339 Temperature: 0.950000 Total energy: -587.915826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.915826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.005630 (E_RNA) where: Base-Base interactions energy: -426.616 where: short stacking energy: -162.572 Base-Backbone interact. energy: -0.000 local terms energy: -161.631323 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -30.176 flat angles C4'-P-C4' energy: -32.320 flat angles P-C4'-P energy: -25.283 tors. eta vs tors. theta energy: -46.910 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -586.473411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.473411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.547751 (E_RNA) where: Base-Base interactions energy: -431.181 where: short stacking energy: -164.098 Base-Backbone interact. energy: -0.016 local terms energy: -155.350468 where: bonds (distance) C4'-P energy: -26.879 bonds (distance) P-C4' energy: -24.976 flat angles C4'-P-C4' energy: -31.144 flat angles P-C4'-P energy: -23.646 tors. eta vs tors. theta energy: -48.704 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: 3 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -588.313561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.313561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.590125 (E_RNA) where: Base-Base interactions energy: -422.426 where: short stacking energy: -159.527 Base-Backbone interact. energy: -0.042 local terms energy: -166.122551 where: bonds (distance) C4'-P energy: -31.758 bonds (distance) P-C4' energy: -31.489 flat angles C4'-P-C4' energy: -30.524 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -48.895 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: 8 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -585.151467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.151467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.858455 (E_RNA) where: Base-Base interactions energy: -427.864 where: short stacking energy: -162.343 Base-Backbone interact. energy: -0.000 local terms energy: -157.993984 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -29.214 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: -50.121 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -537.186812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.186812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.210724 (E_RNA) where: Base-Base interactions energy: -408.788 where: short stacking energy: -151.638 Base-Backbone interact. energy: 4.478 local terms energy: -133.900988 where: bonds (distance) C4'-P energy: -20.809 bonds (distance) P-C4' energy: -26.867 flat angles C4'-P-C4' energy: -27.837 flat angles P-C4'-P energy: -19.467 tors. eta vs tors. theta energy: -38.921 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -541.372435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.372435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.664310 (E_RNA) where: Base-Base interactions energy: -394.146 where: short stacking energy: -149.781 Base-Backbone interact. energy: -0.188 local terms energy: -148.330334 where: bonds (distance) C4'-P energy: -30.087 bonds (distance) P-C4' energy: -24.616 flat angles C4'-P-C4' energy: -29.473 flat angles P-C4'-P energy: -26.089 tors. eta vs tors. theta energy: -38.065 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: 8, replica: 7 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -508.911046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.911046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.554071 (E_RNA) where: Base-Base interactions energy: -379.907 where: short stacking energy: -131.439 Base-Backbone interact. energy: -0.039 local terms energy: -129.607547 where: bonds (distance) C4'-P energy: -17.457 bonds (distance) P-C4' energy: -24.767 flat angles C4'-P-C4' energy: -24.205 flat angles P-C4'-P energy: -22.528 tors. eta vs tors. theta energy: -40.651 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -495.109841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.109841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.232621 (E_RNA) where: Base-Base interactions energy: -368.525 where: short stacking energy: -135.783 Base-Backbone interact. energy: -0.104 local terms energy: -127.603944 where: bonds (distance) C4'-P energy: -17.955 bonds (distance) P-C4' energy: -25.735 flat angles C4'-P-C4' energy: -22.518 flat angles P-C4'-P energy: -22.376 tors. eta vs tors. theta energy: -39.019 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -486.140433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.140433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.995831 (E_RNA) where: Base-Base interactions energy: -361.073 where: short stacking energy: -129.551 Base-Backbone interact. energy: 0.932 local terms energy: -131.845611 where: bonds (distance) C4'-P energy: -19.501 bonds (distance) P-C4' energy: -23.235 flat angles C4'-P-C4' energy: -25.530 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -40.263 Dist. restrs. and SS energy: 2.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.991 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -598.150892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.150892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.429479 (E_RNA) where: Base-Base interactions energy: -429.235 where: short stacking energy: -163.396 Base-Backbone interact. energy: -0.001 local terms energy: -169.193768 where: bonds (distance) C4'-P energy: -30.454 bonds (distance) P-C4' energy: -27.424 flat angles C4'-P-C4' energy: -33.291 flat angles P-C4'-P energy: -27.500 tors. eta vs tors. theta energy: -50.525 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -599.079191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.079191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.135502 (E_RNA) where: Base-Base interactions energy: -436.095 where: short stacking energy: -161.927 Base-Backbone interact. energy: -0.001 local terms energy: -163.039324 where: bonds (distance) C4'-P energy: -26.736 bonds (distance) P-C4' energy: -26.784 flat angles C4'-P-C4' energy: -33.383 flat angles P-C4'-P energy: -27.174 tors. eta vs tors. theta energy: -48.963 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: 3 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -593.504379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.504379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.050992 (E_RNA) where: Base-Base interactions energy: -440.167 where: short stacking energy: -168.817 Base-Backbone interact. energy: -0.000 local terms energy: -153.883585 where: bonds (distance) C4'-P energy: -22.694 bonds (distance) P-C4' energy: -26.868 flat angles C4'-P-C4' energy: -32.823 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: -49.342 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -586.794438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.794438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.204759 (E_RNA) where: Base-Base interactions energy: -424.353 where: short stacking energy: -165.818 Base-Backbone interact. energy: -0.001 local terms energy: -162.850994 where: bonds (distance) C4'-P energy: -26.426 bonds (distance) P-C4' energy: -29.181 flat angles C4'-P-C4' energy: -32.973 flat angles P-C4'-P energy: -24.543 tors. eta vs tors. theta energy: -49.728 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -576.411003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.411003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.842972 (E_RNA) where: Base-Base interactions energy: -429.329 where: short stacking energy: -162.560 Base-Backbone interact. energy: -0.004 local terms energy: -147.509804 where: bonds (distance) C4'-P energy: -20.389 bonds (distance) P-C4' energy: -33.258 flat angles C4'-P-C4' energy: -26.566 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -46.742 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -535.480917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.480917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.581555 (E_RNA) where: Base-Base interactions energy: -390.404 where: short stacking energy: -151.216 Base-Backbone interact. energy: -0.190 local terms energy: -145.986867 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -29.778 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -20.821 tors. eta vs tors. theta energy: -39.901 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -536.146999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.146999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.681687 (E_RNA) where: Base-Base interactions energy: -403.145 where: short stacking energy: -148.096 Base-Backbone interact. energy: -0.089 local terms energy: -135.099253 where: bonds (distance) C4'-P energy: -19.581 bonds (distance) P-C4' energy: -29.876 flat angles C4'-P-C4' energy: -31.713 flat angles P-C4'-P energy: -12.244 tors. eta vs tors. theta energy: -41.684 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.651 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -512.255610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.255610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.902802 (E_RNA) where: Base-Base interactions energy: -379.621 where: short stacking energy: -143.460 Base-Backbone interact. energy: -0.249 local terms energy: -135.032860 where: bonds (distance) C4'-P energy: -18.919 bonds (distance) P-C4' energy: -24.032 flat angles C4'-P-C4' energy: -34.984 flat angles P-C4'-P energy: -19.426 tors. eta vs tors. theta energy: -37.671 Dist. restrs. and SS energy: 2.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -503.551791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.551791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.745133 (E_RNA) where: Base-Base interactions energy: -371.444 where: short stacking energy: -130.797 Base-Backbone interact. energy: -0.013 local terms energy: -133.288374 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -24.629 flat angles C4'-P-C4' energy: -24.649 flat angles P-C4'-P energy: -20.162 tors. eta vs tors. theta energy: -36.992 Dist. restrs. and SS energy: 1.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -463.144066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.144066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.436842 (E_RNA) where: Base-Base interactions energy: -357.560 where: short stacking energy: -129.815 Base-Backbone interact. energy: -0.666 local terms energy: -107.083804 where: bonds (distance) C4'-P energy: -15.609 bonds (distance) P-C4' energy: -17.876 flat angles C4'-P-C4' energy: -20.509 flat angles P-C4'-P energy: -17.437 tors. eta vs tors. theta energy: -35.652 Dist. restrs. and SS energy: 1.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.873 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -605.025301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.025301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.090429 (E_RNA) where: Base-Base interactions energy: -440.225 where: short stacking energy: -164.961 Base-Backbone interact. energy: -0.007 local terms energy: -164.857774 where: bonds (distance) C4'-P energy: -27.558 bonds (distance) P-C4' energy: -25.991 flat angles C4'-P-C4' energy: -35.082 flat angles P-C4'-P energy: -25.144 tors. eta vs tors. theta energy: -51.083 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -605.048807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.048807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.297430 (E_RNA) where: Base-Base interactions energy: -436.489 where: short stacking energy: -166.460 Base-Backbone interact. energy: -0.000 local terms energy: -168.808249 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -29.465 flat angles C4'-P-C4' energy: -36.188 flat angles P-C4'-P energy: -24.695 tors. eta vs tors. theta energy: -52.574 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: 341 Temperature: 1.000000 Total energy: -594.489037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.489037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.796160 (E_RNA) where: Base-Base interactions energy: -430.266 where: short stacking energy: -163.213 Base-Backbone interact. energy: -0.003 local terms energy: -165.004109 where: bonds (distance) C4'-P energy: -27.900 bonds (distance) P-C4' energy: -29.639 flat angles C4'-P-C4' energy: -34.290 flat angles P-C4'-P energy: -24.396 tors. eta vs tors. theta energy: -48.779 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.478 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -590.483660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.483660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.718488 (E_RNA) where: Base-Base interactions energy: -438.233 where: short stacking energy: -170.612 Base-Backbone interact. energy: -0.003 local terms energy: -152.482363 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -32.222 flat angles P-C4'-P energy: -21.536 tors. eta vs tors. theta energy: -49.342 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: 341 Temperature: 1.100000 Total energy: -577.954543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.954543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.127108 (E_RNA) where: Base-Base interactions energy: -425.543 where: short stacking energy: -163.424 Base-Backbone interact. energy: -0.001 local terms energy: -152.583004 where: bonds (distance) C4'-P energy: -21.485 bonds (distance) P-C4' energy: -25.963 flat angles C4'-P-C4' energy: -34.338 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: -49.566 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: 6, replica: 10 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -548.220466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.220466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.766355 (E_RNA) where: Base-Base interactions energy: -404.205 where: short stacking energy: -149.622 Base-Backbone interact. energy: -0.011 local terms energy: -144.848966 where: bonds (distance) C4'-P energy: -28.152 bonds (distance) P-C4' energy: -26.996 flat angles C4'-P-C4' energy: -28.081 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -38.767 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -527.570431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.570431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.846094 (E_RNA) where: Base-Base interactions energy: -387.715 where: short stacking energy: -147.973 Base-Backbone interact. energy: 1.418 local terms energy: -143.548807 where: bonds (distance) C4'-P energy: -24.019 bonds (distance) P-C4' energy: -29.819 flat angles C4'-P-C4' energy: -30.426 flat angles P-C4'-P energy: -19.721 tors. eta vs tors. theta energy: -39.564 Dist. restrs. and SS energy: 2.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -499.127189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.127189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.265780 (E_RNA) where: Base-Base interactions energy: -368.230 where: short stacking energy: -142.373 Base-Backbone interact. energy: 3.873 local terms energy: -135.908388 where: bonds (distance) C4'-P energy: -19.534 bonds (distance) P-C4' energy: -29.010 flat angles C4'-P-C4' energy: -30.442 flat angles P-C4'-P energy: -19.642 tors. eta vs tors. theta energy: -37.280 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -503.487363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.487363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.847309 (E_RNA) where: Base-Base interactions energy: -382.371 where: short stacking energy: -136.809 Base-Backbone interact. energy: -0.518 local terms energy: -121.958315 where: bonds (distance) C4'-P energy: -18.590 bonds (distance) P-C4' energy: -19.269 flat angles C4'-P-C4' energy: -24.674 flat angles P-C4'-P energy: -18.089 tors. eta vs tors. theta energy: -41.336 Dist. restrs. and SS energy: 1.360 (S_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: 341 Temperature: 1.350000 Total energy: -482.136483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.136483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.732535 (E_RNA) where: Base-Base interactions energy: -362.591 where: short stacking energy: -126.109 Base-Backbone interact. energy: -0.559 local terms energy: -122.582147 where: bonds (distance) C4'-P energy: -22.257 bonds (distance) P-C4' energy: -18.063 flat angles C4'-P-C4' energy: -23.375 flat angles P-C4'-P energy: -22.264 tors. eta vs tors. theta energy: -36.623 Dist. restrs. and SS energy: 3.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -605.629829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.629829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.731525 (E_RNA) where: Base-Base interactions energy: -433.517 where: short stacking energy: -164.544 Base-Backbone interact. energy: -0.002 local terms energy: -172.476522 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -31.570 flat angles C4'-P-C4' energy: -34.354 flat angles P-C4'-P energy: -25.952 tors. eta vs tors. theta energy: -52.948 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -595.398069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.398069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.639319 (E_RNA) where: Base-Base interactions energy: -433.801 where: short stacking energy: -164.303 Base-Backbone interact. energy: -0.007 local terms energy: -161.831610 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -28.047 flat angles C4'-P-C4' energy: -30.179 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: -51.068 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: 8 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -588.608618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.608618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.811470 (E_RNA) where: Base-Base interactions energy: -430.398 where: short stacking energy: -160.150 Base-Backbone interact. energy: -0.002 local terms energy: -158.412020 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -28.611 flat angles C4'-P-C4' energy: -32.534 flat angles P-C4'-P energy: -25.128 tors. eta vs tors. theta energy: -50.367 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: 5 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -579.932274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.932274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.155030 (E_RNA) where: Base-Base interactions energy: -427.081 where: short stacking energy: -157.513 Base-Backbone interact. energy: -0.002 local terms energy: -153.072198 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -27.611 flat angles C4'-P-C4' energy: -29.348 flat angles P-C4'-P energy: -25.626 tors. eta vs tors. theta energy: -47.715 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -574.836622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.836622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.191371 (E_RNA) where: Base-Base interactions energy: -424.228 where: short stacking energy: -157.050 Base-Backbone interact. energy: -0.769 local terms energy: -150.193540 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -28.660 flat angles C4'-P-C4' energy: -27.052 flat angles P-C4'-P energy: -20.743 tors. eta vs tors. theta energy: -48.547 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: 10 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -536.895208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.895208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.964155 (E_RNA) where: Base-Base interactions energy: -404.478 where: short stacking energy: -145.691 Base-Backbone interact. energy: 0.963 local terms energy: -134.204429 where: bonds (distance) C4'-P energy: -21.567 bonds (distance) P-C4' energy: -22.831 flat angles C4'-P-C4' energy: -28.110 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -40.694 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.755 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -513.979816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.979816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.481605 (E_RNA) where: Base-Base interactions energy: -384.311 where: short stacking energy: -139.818 Base-Backbone interact. energy: -0.699 local terms energy: -130.471648 where: bonds (distance) C4'-P energy: -24.704 bonds (distance) P-C4' energy: -24.448 flat angles C4'-P-C4' energy: -25.597 flat angles P-C4'-P energy: -13.745 tors. eta vs tors. theta energy: -41.978 Dist. restrs. and SS energy: 1.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -516.507099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.507099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.638435 (E_RNA) where: Base-Base interactions energy: -379.482 where: short stacking energy: -139.671 Base-Backbone interact. energy: -0.898 local terms energy: -137.258432 where: bonds (distance) C4'-P energy: -22.613 bonds (distance) P-C4' energy: -26.544 flat angles C4'-P-C4' energy: -29.254 flat angles P-C4'-P energy: -19.229 tors. eta vs tors. theta energy: -39.619 Dist. restrs. and SS energy: 1.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -497.136328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.136328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.336969 (E_RNA) where: Base-Base interactions energy: -374.287 where: short stacking energy: -130.633 Base-Backbone interact. energy: 4.546 local terms energy: -128.595722 where: bonds (distance) C4'-P energy: -21.182 bonds (distance) P-C4' energy: -24.129 flat angles C4'-P-C4' energy: -30.597 flat angles P-C4'-P energy: -19.160 tors. eta vs tors. theta energy: -33.527 Dist. restrs. and SS energy: 1.201 (S_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: 342 Temperature: 1.350000 Total energy: -492.437738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.437738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.742750 (E_RNA) where: Base-Base interactions energy: -362.828 where: short stacking energy: -137.024 Base-Backbone interact. energy: -1.555 local terms energy: -130.359757 where: bonds (distance) C4'-P energy: -16.594 bonds (distance) P-C4' energy: -25.445 flat angles C4'-P-C4' energy: -25.903 flat angles P-C4'-P energy: -22.489 tors. eta vs tors. theta energy: -39.930 Dist. restrs. and SS energy: 2.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -609.823334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.823334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.979050 (E_RNA) where: Base-Base interactions energy: -442.790 where: short stacking energy: -170.811 Base-Backbone interact. energy: -0.000 local terms energy: -167.189012 where: bonds (distance) C4'-P energy: -31.007 bonds (distance) P-C4' energy: -27.756 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -26.358 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: 2, replica: 8 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -598.717467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.717467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.794861 (E_RNA) where: Base-Base interactions energy: -433.845 where: short stacking energy: -168.946 Base-Backbone interact. energy: -0.041 local terms energy: -164.908472 where: bonds (distance) C4'-P energy: -31.132 bonds (distance) P-C4' energy: -28.764 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -24.484 tors. eta vs tors. theta energy: -49.951 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -590.191747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.191747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.760378 (E_RNA) where: Base-Base interactions energy: -426.586 where: short stacking energy: -162.309 Base-Backbone interact. energy: -0.157 local terms energy: -164.016760 where: bonds (distance) C4'-P energy: -27.496 bonds (distance) P-C4' energy: -27.721 flat angles C4'-P-C4' energy: -34.403 flat angles P-C4'-P energy: -24.961 tors. eta vs tors. theta energy: -49.436 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: 4, replica: 2 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -576.940994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.940994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.013685 (E_RNA) where: Base-Base interactions energy: -422.702 where: short stacking energy: -157.823 Base-Backbone interact. energy: -0.009 local terms energy: -154.302687 where: bonds (distance) C4'-P energy: -26.848 bonds (distance) P-C4' energy: -21.712 flat angles C4'-P-C4' energy: -32.885 flat angles P-C4'-P energy: -24.253 tors. eta vs tors. theta energy: -48.605 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -580.160715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.160715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.542470 (E_RNA) where: Base-Base interactions energy: -422.376 where: short stacking energy: -165.821 Base-Backbone interact. energy: -0.006 local terms energy: -158.160967 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -30.213 flat angles C4'-P-C4' energy: -31.414 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -48.252 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -519.440609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.440609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.538387 (E_RNA) where: Base-Base interactions energy: -393.558 where: short stacking energy: -153.220 Base-Backbone interact. energy: 0.191 local terms energy: -129.170661 where: bonds (distance) C4'-P energy: -21.534 bonds (distance) P-C4' energy: -20.731 flat angles C4'-P-C4' energy: -29.320 flat angles P-C4'-P energy: -20.253 tors. eta vs tors. theta energy: -37.333 Dist. restrs. and SS energy: 3.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -533.725201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.725201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.218709 (E_RNA) where: Base-Base interactions energy: -397.086 where: short stacking energy: -147.330 Base-Backbone interact. energy: 0.466 local terms energy: -137.598120 where: bonds (distance) C4'-P energy: -26.064 bonds (distance) P-C4' energy: -20.764 flat angles C4'-P-C4' energy: -29.602 flat angles P-C4'-P energy: -17.634 tors. eta vs tors. theta energy: -43.534 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -521.297804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.297804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.454160 (E_RNA) where: Base-Base interactions energy: -393.638 where: short stacking energy: -144.302 Base-Backbone interact. energy: -0.645 local terms energy: -129.171014 where: bonds (distance) C4'-P energy: -18.249 bonds (distance) P-C4' energy: -23.756 flat angles C4'-P-C4' energy: -26.203 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: -39.701 Dist. restrs. and SS energy: 2.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -477.664826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.664826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.503037 (E_RNA) where: Base-Base interactions energy: -361.478 where: short stacking energy: -134.754 Base-Backbone interact. energy: 0.451 local terms energy: -121.476455 where: bonds (distance) C4'-P energy: -17.742 bonds (distance) P-C4' energy: -24.868 flat angles C4'-P-C4' energy: -20.729 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -37.019 Dist. restrs. and SS energy: 4.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -486.845236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.845236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.537430 (E_RNA) where: Base-Base interactions energy: -362.295 where: short stacking energy: -134.993 Base-Backbone interact. energy: 0.288 local terms energy: -127.530405 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -25.383 flat angles C4'-P-C4' energy: -27.118 flat angles P-C4'-P energy: -17.212 tors. eta vs tors. theta energy: -33.359 Dist. restrs. and SS energy: 2.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -601.207130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.207130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.330023 (E_RNA) where: Base-Base interactions energy: -439.951 where: short stacking energy: -167.191 Base-Backbone interact. energy: -0.001 local terms energy: -161.529465 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -30.254 flat angles C4'-P-C4' energy: -33.746 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -49.828 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -587.389098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.389098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.751047 (E_RNA) where: Base-Base interactions energy: -434.156 where: short stacking energy: -163.142 Base-Backbone interact. energy: -0.362 local terms energy: -153.232949 where: bonds (distance) C4'-P energy: -26.309 bonds (distance) P-C4' energy: -26.894 flat angles C4'-P-C4' energy: -31.836 flat angles P-C4'-P energy: -19.492 tors. eta vs tors. theta energy: -48.702 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: 2 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -589.490440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.490440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.769124 (E_RNA) where: Base-Base interactions energy: -427.973 where: short stacking energy: -161.367 Base-Backbone interact. energy: 0.147 local terms energy: -161.942970 where: bonds (distance) C4'-P energy: -27.915 bonds (distance) P-C4' energy: -25.325 flat angles C4'-P-C4' energy: -34.373 flat angles P-C4'-P energy: -23.056 tors. eta vs tors. theta energy: -51.273 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -581.682613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.682613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.957677 (E_RNA) where: Base-Base interactions energy: -427.305 where: short stacking energy: -159.001 Base-Backbone interact. energy: -0.004 local terms energy: -154.648168 where: bonds (distance) C4'-P energy: -28.691 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -18.876 tors. eta vs tors. theta energy: -48.622 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: 5 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -573.166618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.166618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.237851 (E_RNA) where: Base-Base interactions energy: -418.995 where: short stacking energy: -157.531 Base-Backbone interact. energy: -0.004 local terms energy: -154.239316 where: bonds (distance) C4'-P energy: -25.306 bonds (distance) P-C4' energy: -28.471 flat angles C4'-P-C4' energy: -31.613 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -46.917 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -520.155014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.155014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.840347 (E_RNA) where: Base-Base interactions energy: -394.056 where: short stacking energy: -142.519 Base-Backbone interact. energy: -0.785 local terms energy: -129.000053 where: bonds (distance) C4'-P energy: -22.468 bonds (distance) P-C4' energy: -26.085 flat angles C4'-P-C4' energy: -25.525 flat angles P-C4'-P energy: -17.194 tors. eta vs tors. theta energy: -37.728 Dist. restrs. and SS energy: 3.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -527.172236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.172236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.004078 (E_RNA) where: Base-Base interactions energy: -388.355 where: short stacking energy: -135.912 Base-Backbone interact. energy: -0.141 local terms energy: -139.597221 where: bonds (distance) C4'-P energy: -23.944 bonds (distance) P-C4' energy: -24.820 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -17.781 tors. eta vs tors. theta energy: -41.050 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -516.915229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.915229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.170568 (E_RNA) where: Base-Base interactions energy: -383.551 where: short stacking energy: -143.700 Base-Backbone interact. energy: 1.577 local terms energy: -136.197027 where: bonds (distance) C4'-P energy: -29.679 bonds (distance) P-C4' energy: -23.852 flat angles C4'-P-C4' energy: -25.980 flat angles P-C4'-P energy: -17.313 tors. eta vs tors. theta energy: -39.372 Dist. restrs. and SS energy: 1.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -510.517324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.517324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.637390 (E_RNA) where: Base-Base interactions energy: -381.408 where: short stacking energy: -136.890 Base-Backbone interact. energy: -0.314 local terms energy: -129.915370 where: bonds (distance) C4'-P energy: -19.745 bonds (distance) P-C4' energy: -23.193 flat angles C4'-P-C4' energy: -27.756 flat angles P-C4'-P energy: -19.844 tors. eta vs tors. theta energy: -39.377 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -479.008672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.008672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.367555 (E_RNA) where: Base-Base interactions energy: -368.324 where: short stacking energy: -131.312 Base-Backbone interact. energy: 0.731 local terms energy: -112.774625 where: bonds (distance) C4'-P energy: -3.981 bonds (distance) P-C4' energy: -25.631 flat angles C4'-P-C4' energy: -27.791 flat angles P-C4'-P energy: -20.522 tors. eta vs tors. theta energy: -34.849 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: 1, replica: 3 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -605.729922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.729922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.935426 (E_RNA) where: Base-Base interactions energy: -439.086 where: short stacking energy: -167.100 Base-Backbone interact. energy: -0.020 local terms energy: -167.220187 where: bonds (distance) C4'-P energy: -29.883 bonds (distance) P-C4' energy: -31.489 flat angles C4'-P-C4' energy: -31.014 flat angles P-C4'-P energy: -25.873 tors. eta vs tors. theta energy: -48.961 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -596.786116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.786116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.219877 (E_RNA) where: Base-Base interactions energy: -436.315 where: short stacking energy: -167.785 Base-Backbone interact. energy: -0.000 local terms energy: -160.904586 where: bonds (distance) C4'-P energy: -26.055 bonds (distance) P-C4' energy: -24.645 flat angles C4'-P-C4' energy: -33.923 flat angles P-C4'-P energy: -26.687 tors. eta vs tors. theta energy: -49.594 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: 2 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -592.771047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.771047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.838523 (E_RNA) where: Base-Base interactions energy: -426.539 where: short stacking energy: -161.456 Base-Backbone interact. energy: -0.005 local terms energy: -166.295033 where: bonds (distance) C4'-P energy: -32.428 bonds (distance) P-C4' energy: -29.096 flat angles C4'-P-C4' energy: -32.782 flat angles P-C4'-P energy: -23.086 tors. eta vs tors. theta energy: -48.903 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: 4, replica: 5 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -586.759233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.759233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.986162 (E_RNA) where: Base-Base interactions energy: -426.624 where: short stacking energy: -164.117 Base-Backbone interact. energy: -0.213 local terms energy: -160.148718 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -31.370 flat angles C4'-P-C4' energy: -33.007 flat angles P-C4'-P energy: -23.291 tors. eta vs tors. theta energy: -50.005 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -570.399042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.399042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.645241 (E_RNA) where: Base-Base interactions energy: -414.268 where: short stacking energy: -157.327 Base-Backbone interact. energy: -0.042 local terms energy: -156.335586 where: bonds (distance) C4'-P energy: -27.542 bonds (distance) P-C4' energy: -30.470 flat angles C4'-P-C4' energy: -30.086 flat angles P-C4'-P energy: -20.261 tors. eta vs tors. theta energy: -47.976 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -527.385029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.385029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.628103 (E_RNA) where: Base-Base interactions energy: -400.430 where: short stacking energy: -145.452 Base-Backbone interact. energy: 0.934 local terms energy: -128.625800 where: bonds (distance) C4'-P energy: -21.139 bonds (distance) P-C4' energy: -25.048 flat angles C4'-P-C4' energy: -25.389 flat angles P-C4'-P energy: -20.055 tors. eta vs tors. theta energy: -36.995 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.494 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -513.637214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.637214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.208097 (E_RNA) where: Base-Base interactions energy: -383.770 where: short stacking energy: -143.944 Base-Backbone interact. energy: 1.061 local terms energy: -132.498878 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -20.978 flat angles C4'-P-C4' energy: -24.756 flat angles P-C4'-P energy: -23.177 tors. eta vs tors. theta energy: -38.938 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: 8, replica: 6 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -515.240489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.240489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.926629 (E_RNA) where: Base-Base interactions energy: -376.293 where: short stacking energy: -146.670 Base-Backbone interact. energy: -1.506 local terms energy: -140.127837 where: bonds (distance) C4'-P energy: -18.202 bonds (distance) P-C4' energy: -27.325 flat angles C4'-P-C4' energy: -29.642 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: -41.110 Dist. restrs. and SS energy: 2.686 (S_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: 345 Temperature: 1.300000 Total energy: -504.679869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.679869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.042369 (E_RNA) where: Base-Base interactions energy: -384.062 where: short stacking energy: -144.082 Base-Backbone interact. energy: 1.052 local terms energy: -124.031550 where: bonds (distance) C4'-P energy: -24.883 bonds (distance) P-C4' energy: -17.498 flat angles C4'-P-C4' energy: -24.924 flat angles P-C4'-P energy: -19.273 tors. eta vs tors. theta energy: -37.454 Dist. restrs. and SS energy: 2.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -481.151861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.151861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.202830 (E_RNA) where: Base-Base interactions energy: -356.862 where: short stacking energy: -133.561 Base-Backbone interact. energy: 1.710 local terms energy: -130.051323 where: bonds (distance) C4'-P energy: -24.892 bonds (distance) P-C4' energy: -20.547 flat angles C4'-P-C4' energy: -23.410 flat angles P-C4'-P energy: -23.118 tors. eta vs tors. theta energy: -38.085 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: 346 Temperature: 0.900000 Total energy: -607.826649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.826649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.984402 (E_RNA) where: Base-Base interactions energy: -447.661 where: short stacking energy: -170.072 Base-Backbone interact. energy: -0.001 local terms energy: -160.322340 where: bonds (distance) C4'-P energy: -27.242 bonds (distance) P-C4' energy: -25.777 flat angles C4'-P-C4' energy: -29.795 flat angles P-C4'-P energy: -26.309 tors. eta vs tors. theta energy: -51.200 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: 3 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -599.129834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.129834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.604521 (E_RNA) where: Base-Base interactions energy: -429.996 where: short stacking energy: -168.706 Base-Backbone interact. energy: -0.042 local terms energy: -170.842547 where: bonds (distance) C4'-P energy: -29.336 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -36.378 flat angles P-C4'-P energy: -25.385 tors. eta vs tors. theta energy: -51.717 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.276 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -587.721767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.721767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.038432 (E_RNA) where: Base-Base interactions energy: -431.782 where: short stacking energy: -160.066 Base-Backbone interact. energy: -0.001 local terms energy: -156.255797 where: bonds (distance) C4'-P energy: -27.544 bonds (distance) P-C4' energy: -25.385 flat angles C4'-P-C4' energy: -34.053 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -47.781 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -584.722823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.722823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.027462 (E_RNA) where: Base-Base interactions energy: -432.898 where: short stacking energy: -164.312 Base-Backbone interact. energy: 0.480 local terms energy: -152.609323 where: bonds (distance) C4'-P energy: -18.121 bonds (distance) P-C4' energy: -31.157 flat angles C4'-P-C4' energy: -29.779 flat angles P-C4'-P energy: -24.181 tors. eta vs tors. theta energy: -49.373 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: 4 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -575.669960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.669960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.803149 (E_RNA) where: Base-Base interactions energy: -425.348 where: short stacking energy: -161.328 Base-Backbone interact. energy: -0.004 local terms energy: -150.450987 where: bonds (distance) C4'-P energy: -31.024 bonds (distance) P-C4' energy: -28.312 flat angles C4'-P-C4' energy: -23.277 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -46.429 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -523.192954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.192954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.694941 (E_RNA) where: Base-Base interactions energy: -396.972 where: short stacking energy: -142.476 Base-Backbone interact. energy: 1.553 local terms energy: -129.374713 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -23.435 flat angles C4'-P-C4' energy: -22.556 flat angles P-C4'-P energy: -19.319 tors. eta vs tors. theta energy: -38.757 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.099 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -505.008670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.008670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.514995 (E_RNA) where: Base-Base interactions energy: -382.976 where: short stacking energy: -143.861 Base-Backbone interact. energy: -0.466 local terms energy: -123.073118 where: bonds (distance) C4'-P energy: -20.401 bonds (distance) P-C4' energy: -22.545 flat angles C4'-P-C4' energy: -21.726 flat angles P-C4'-P energy: -18.870 tors. eta vs tors. theta energy: -39.532 Dist. restrs. and SS energy: 1.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -505.498006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.498006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.591464 (E_RNA) where: Base-Base interactions energy: -380.858 where: short stacking energy: -142.392 Base-Backbone interact. energy: -0.542 local terms energy: -125.190822 where: bonds (distance) C4'-P energy: -21.150 bonds (distance) P-C4' energy: -18.972 flat angles C4'-P-C4' energy: -29.558 flat angles P-C4'-P energy: -19.449 tors. eta vs tors. theta energy: -36.061 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -503.128670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.128670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.019835 (E_RNA) where: Base-Base interactions energy: -372.290 where: short stacking energy: -133.824 Base-Backbone interact. energy: 1.174 local terms energy: -132.903315 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -26.007 flat angles C4'-P-C4' energy: -28.852 flat angles P-C4'-P energy: -13.739 tors. eta vs tors. theta energy: -40.729 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: 10, replica: 9 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -475.461123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.461123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.675161 (E_RNA) where: Base-Base interactions energy: -358.908 where: short stacking energy: -131.626 Base-Backbone interact. energy: -1.057 local terms energy: -117.710905 where: bonds (distance) C4'-P energy: -15.218 bonds (distance) P-C4' energy: -24.889 flat angles C4'-P-C4' energy: -27.568 flat angles P-C4'-P energy: -16.110 tors. eta vs tors. theta energy: -33.925 Dist. restrs. and SS energy: 2.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -603.211443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.211443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.448848 (E_RNA) where: Base-Base interactions energy: -439.499 where: short stacking energy: -167.410 Base-Backbone interact. energy: -0.404 local terms energy: -163.545853 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -27.700 flat angles C4'-P-C4' energy: -34.956 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -51.688 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -595.136201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.136201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.291653 (E_RNA) where: Base-Base interactions energy: -429.300 where: short stacking energy: -161.129 Base-Backbone interact. energy: -0.002 local terms energy: -166.014565 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -29.655 flat angles C4'-P-C4' energy: -32.062 flat angles P-C4'-P energy: -26.950 tors. eta vs tors. theta energy: -50.591 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -585.102160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.102160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.278724 (E_RNA) where: Base-Base interactions energy: -427.504 where: short stacking energy: -161.210 Base-Backbone interact. energy: -0.181 local terms energy: -157.593227 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -25.732 flat angles C4'-P-C4' energy: -30.693 flat angles P-C4'-P energy: -24.564 tors. eta vs tors. theta energy: -51.215 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -576.612164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.612164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.824876 (E_RNA) where: Base-Base interactions energy: -422.292 where: short stacking energy: -161.606 Base-Backbone interact. energy: -0.148 local terms energy: -154.384676 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -26.630 flat angles C4'-P-C4' energy: -32.016 flat angles P-C4'-P energy: -23.254 tors. eta vs tors. theta energy: -48.332 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -579.036107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.036107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.381632 (E_RNA) where: Base-Base interactions energy: -428.029 where: short stacking energy: -164.620 Base-Backbone interact. energy: -0.001 local terms energy: -151.351032 where: bonds (distance) C4'-P energy: -25.942 bonds (distance) P-C4' energy: -23.707 flat angles C4'-P-C4' energy: -27.783 flat angles P-C4'-P energy: -24.404 tors. eta vs tors. theta energy: -49.516 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -529.654303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.654303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.843899 (E_RNA) where: Base-Base interactions energy: -397.875 where: short stacking energy: -148.424 Base-Backbone interact. energy: 2.105 local terms energy: -136.073290 where: bonds (distance) C4'-P energy: -27.078 bonds (distance) P-C4' energy: -20.492 flat angles C4'-P-C4' energy: -30.003 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: -39.603 Dist. restrs. and SS energy: 2.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -520.795188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.795188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.453725 (E_RNA) where: Base-Base interactions energy: -393.965 where: short stacking energy: -145.261 Base-Backbone interact. energy: -0.101 local terms energy: -127.785797 where: bonds (distance) C4'-P energy: -15.862 bonds (distance) P-C4' energy: -30.269 flat angles C4'-P-C4' energy: -24.784 flat angles P-C4'-P energy: -19.392 tors. eta vs tors. theta energy: -37.480 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -526.438176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.438176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.806974 (E_RNA) where: Base-Base interactions energy: -407.104 where: short stacking energy: -145.732 Base-Backbone interact. energy: 6.310 local terms energy: -126.013145 where: bonds (distance) C4'-P energy: -19.127 bonds (distance) P-C4' energy: -15.623 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -21.665 tors. eta vs tors. theta energy: -38.121 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -500.658663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.658663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.518073 (E_RNA) where: Base-Base interactions energy: -379.093 where: short stacking energy: -138.681 Base-Backbone interact. energy: -0.479 local terms energy: -123.946335 where: bonds (distance) C4'-P energy: -17.546 bonds (distance) P-C4' energy: -27.656 flat angles C4'-P-C4' energy: -24.453 flat angles P-C4'-P energy: -19.608 tors. eta vs tors. theta energy: -34.683 Dist. restrs. and SS energy: 2.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -489.366600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.366600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.086211 (E_RNA) where: Base-Base interactions energy: -372.286 where: short stacking energy: -135.277 Base-Backbone interact. energy: -0.691 local terms energy: -118.108738 where: bonds (distance) C4'-P energy: -14.197 bonds (distance) P-C4' energy: -27.519 flat angles C4'-P-C4' energy: -25.292 flat angles P-C4'-P energy: -13.475 tors. eta vs tors. theta energy: -37.626 Dist. restrs. and SS energy: 1.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -597.175981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.175981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.328401 (E_RNA) where: Base-Base interactions energy: -433.518 where: short stacking energy: -168.421 Base-Backbone interact. energy: -0.187 local terms energy: -165.526945 where: bonds (distance) C4'-P energy: -28.889 bonds (distance) P-C4' energy: -31.377 flat angles C4'-P-C4' energy: -31.950 flat angles P-C4'-P energy: -24.158 tors. eta vs tors. theta energy: -49.153 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.903 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -597.958558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.958558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.394150 (E_RNA) where: Base-Base interactions energy: -434.496 where: short stacking energy: -165.345 Base-Backbone interact. energy: -0.000 local terms energy: -163.897910 where: bonds (distance) C4'-P energy: -24.796 bonds (distance) P-C4' energy: -31.354 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -26.191 tors. eta vs tors. theta energy: -51.454 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: 4 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -597.668016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.668016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.954316 (E_RNA) where: Base-Base interactions energy: -440.581 where: short stacking energy: -165.982 Base-Backbone interact. energy: -0.000 local terms energy: -157.373164 where: bonds (distance) C4'-P energy: -28.648 bonds (distance) P-C4' energy: -27.512 flat angles C4'-P-C4' energy: -31.806 flat angles P-C4'-P energy: -21.442 tors. eta vs tors. theta energy: -47.964 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -583.189799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.189799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.343314 (E_RNA) where: Base-Base interactions energy: -425.789 where: short stacking energy: -161.488 Base-Backbone interact. energy: -0.084 local terms energy: -157.469841 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -23.626 flat angles C4'-P-C4' energy: -30.900 flat angles P-C4'-P energy: -26.736 tors. eta vs tors. theta energy: -49.614 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -579.103681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.103681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.357938 (E_RNA) where: Base-Base interactions energy: -418.670 where: short stacking energy: -156.659 Base-Backbone interact. energy: 1.431 local terms energy: -162.119498 where: bonds (distance) C4'-P energy: -33.782 bonds (distance) P-C4' energy: -23.789 flat angles C4'-P-C4' energy: -34.471 flat angles P-C4'-P energy: -20.571 tors. eta vs tors. theta energy: -49.507 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: 1 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -526.830875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.830875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.664441 (E_RNA) where: Base-Base interactions energy: -386.767 where: short stacking energy: -144.478 Base-Backbone interact. energy: 2.432 local terms energy: -144.329900 where: bonds (distance) C4'-P energy: -26.669 bonds (distance) P-C4' energy: -29.983 flat angles C4'-P-C4' energy: -27.400 flat angles P-C4'-P energy: -22.000 tors. eta vs tors. theta energy: -38.279 Dist. restrs. and SS energy: 1.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -533.742081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.742081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.657424 (E_RNA) where: Base-Base interactions energy: -396.766 where: short stacking energy: -147.951 Base-Backbone interact. energy: 3.518 local terms energy: -142.156637 where: bonds (distance) C4'-P energy: -28.921 bonds (distance) P-C4' energy: -28.088 flat angles C4'-P-C4' energy: -27.441 flat angles P-C4'-P energy: -15.025 tors. eta vs tors. theta energy: -42.682 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.746 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -517.255585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.255585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.301156 (E_RNA) where: Base-Base interactions energy: -383.697 where: short stacking energy: -133.775 Base-Backbone interact. energy: -0.240 local terms energy: -134.364071 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -21.964 flat angles C4'-P-C4' energy: -30.754 flat angles P-C4'-P energy: -17.705 tors. eta vs tors. theta energy: -40.762 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -501.101843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.101843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.132315 (E_RNA) where: Base-Base interactions energy: -379.301 where: short stacking energy: -143.273 Base-Backbone interact. energy: 2.206 local terms energy: -125.037259 where: bonds (distance) C4'-P energy: -24.801 bonds (distance) P-C4' energy: -19.667 flat angles C4'-P-C4' energy: -23.226 flat angles P-C4'-P energy: -17.423 tors. eta vs tors. theta energy: -39.921 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -500.696371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.696371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.491544 (E_RNA) where: Base-Base interactions energy: -379.805 where: short stacking energy: -141.573 Base-Backbone interact. energy: -0.418 local terms energy: -121.268877 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -20.349 flat angles C4'-P-C4' energy: -25.257 flat angles P-C4'-P energy: -17.388 tors. eta vs tors. theta energy: -36.554 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -601.240164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.240164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.443992 (E_RNA) where: Base-Base interactions energy: -436.943 where: short stacking energy: -165.072 Base-Backbone interact. energy: -0.001 local terms energy: -164.556078 where: bonds (distance) C4'-P energy: -27.647 bonds (distance) P-C4' energy: -29.883 flat angles C4'-P-C4' energy: -32.994 flat angles P-C4'-P energy: -22.952 tors. eta vs tors. theta energy: -51.080 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -589.898067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.898067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.276016 (E_RNA) where: Base-Base interactions energy: -432.472 where: short stacking energy: -162.064 Base-Backbone interact. energy: -0.001 local terms energy: -157.802722 where: bonds (distance) C4'-P energy: -24.663 bonds (distance) P-C4' energy: -30.141 flat angles C4'-P-C4' energy: -32.121 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: -51.021 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: 8 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -589.475263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.475263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.614013 (E_RNA) where: Base-Base interactions energy: -424.860 where: short stacking energy: -164.719 Base-Backbone interact. energy: -0.001 local terms energy: -164.753397 where: bonds (distance) C4'-P energy: -27.348 bonds (distance) P-C4' energy: -28.325 flat angles C4'-P-C4' energy: -32.515 flat angles P-C4'-P energy: -26.915 tors. eta vs tors. theta energy: -49.651 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -585.704270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.704270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.879172 (E_RNA) where: Base-Base interactions energy: -426.400 where: short stacking energy: -164.019 Base-Backbone interact. energy: -0.001 local terms energy: -159.478968 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -32.296 flat angles C4'-P-C4' energy: -28.072 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -50.301 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: 349 Temperature: 1.100000 Total energy: -577.604311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.604311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.667681 (E_RNA) where: Base-Base interactions energy: -426.588 where: short stacking energy: -162.463 Base-Backbone interact. energy: -0.001 local terms energy: -151.971925 where: bonds (distance) C4'-P energy: -27.849 bonds (distance) P-C4' energy: -18.223 flat angles C4'-P-C4' energy: -32.096 flat angles P-C4'-P energy: -25.125 tors. eta vs tors. theta energy: -48.679 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.894 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -532.792777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.792777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.829380 (E_RNA) where: Base-Base interactions energy: -393.691 where: short stacking energy: -145.395 Base-Backbone interact. energy: 1.082 local terms energy: -142.478615 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -23.601 flat angles C4'-P-C4' energy: -29.751 flat angles P-C4'-P energy: -21.333 tors. eta vs tors. theta energy: -43.612 Dist. restrs. and SS energy: 2.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -517.753392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.753392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.242428 (E_RNA) where: Base-Base interactions energy: -391.523 where: short stacking energy: -143.510 Base-Backbone interact. energy: 3.206 local terms energy: -131.925568 where: bonds (distance) C4'-P energy: -25.393 bonds (distance) P-C4' energy: -31.409 flat angles C4'-P-C4' energy: -25.311 flat angles P-C4'-P energy: -13.924 tors. eta vs tors. theta energy: -35.888 Dist. restrs. and SS energy: 2.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -491.623629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.623629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.303480 (E_RNA) where: Base-Base interactions energy: -360.137 where: short stacking energy: -134.849 Base-Backbone interact. energy: 0.896 local terms energy: -136.062800 where: bonds (distance) C4'-P energy: -21.967 bonds (distance) P-C4' energy: -23.707 flat angles C4'-P-C4' energy: -29.204 flat angles P-C4'-P energy: -23.138 tors. eta vs tors. theta energy: -38.047 Dist. restrs. and SS energy: 3.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -514.850343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.850343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.468406 (E_RNA) where: Base-Base interactions energy: -392.232 where: short stacking energy: -138.929 Base-Backbone interact. energy: 1.589 local terms energy: -128.872417 where: bonds (distance) C4'-P energy: -16.087 bonds (distance) P-C4' energy: -26.504 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -16.312 tors. eta vs tors. theta energy: -40.079 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.047 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -489.743673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.743673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.771644 (E_RNA) where: Base-Base interactions energy: -364.911 where: short stacking energy: -128.232 Base-Backbone interact. energy: -0.776 local terms energy: -125.084048 where: bonds (distance) C4'-P energy: -28.010 bonds (distance) P-C4' energy: -23.942 flat angles C4'-P-C4' energy: -21.404 flat angles P-C4'-P energy: -18.133 tors. eta vs tors. theta energy: -33.594 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -601.641422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.641422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.701273 (E_RNA) where: Base-Base interactions energy: -443.452 where: short stacking energy: -168.871 Base-Backbone interact. energy: -0.001 local terms energy: -158.248333 where: bonds (distance) C4'-P energy: -18.577 bonds (distance) P-C4' energy: -29.563 flat angles C4'-P-C4' energy: -33.924 flat angles P-C4'-P energy: -25.333 tors. eta vs tors. theta energy: -50.851 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: 3 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -595.043721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.043721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.548645 (E_RNA) where: Base-Base interactions energy: -435.014 where: short stacking energy: -169.342 Base-Backbone interact. energy: -0.122 local terms energy: -160.632320 where: bonds (distance) C4'-P energy: -21.876 bonds (distance) P-C4' energy: -32.438 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -25.085 tors. eta vs tors. theta energy: -50.829 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -595.085453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.085453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.249746 (E_RNA) where: Base-Base interactions energy: -440.442 where: short stacking energy: -166.654 Base-Backbone interact. energy: -0.003 local terms energy: -154.803847 where: bonds (distance) C4'-P energy: -27.035 bonds (distance) P-C4' energy: -17.848 flat angles C4'-P-C4' energy: -34.428 flat angles P-C4'-P energy: -23.872 tors. eta vs tors. theta energy: -51.621 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -588.914748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.914748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.978223 (E_RNA) where: Base-Base interactions energy: -435.909 where: short stacking energy: -164.330 Base-Backbone interact. energy: -0.239 local terms energy: -152.830893 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -21.005 flat angles C4'-P-C4' energy: -32.732 flat angles P-C4'-P energy: -26.379 tors. eta vs tors. theta energy: -49.014 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -570.367226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.367226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.769112 (E_RNA) where: Base-Base interactions energy: -415.191 where: short stacking energy: -154.577 Base-Backbone interact. energy: -0.603 local terms energy: -154.974752 where: bonds (distance) C4'-P energy: -28.660 bonds (distance) P-C4' energy: -25.477 flat angles C4'-P-C4' energy: -29.504 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -47.955 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: 7 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -540.128487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.128487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.154487 (E_RNA) where: Base-Base interactions energy: -400.155 where: short stacking energy: -142.510 Base-Backbone interact. energy: 0.517 local terms energy: -142.802372 where: bonds (distance) C4'-P energy: -25.795 bonds (distance) P-C4' energy: -25.971 flat angles C4'-P-C4' energy: -28.210 flat angles P-C4'-P energy: -19.806 tors. eta vs tors. theta energy: -43.019 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.286 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -514.577631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.577631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.523735 (E_RNA) where: Base-Base interactions energy: -374.885 where: short stacking energy: -141.277 Base-Backbone interact. energy: -2.170 local terms energy: -139.468122 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -26.645 flat angles C4'-P-C4' energy: -34.087 flat angles P-C4'-P energy: -15.511 tors. eta vs tors. theta energy: -39.707 Dist. restrs. and SS energy: 1.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -487.537726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.537726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.994818 (E_RNA) where: Base-Base interactions energy: -359.802 where: short stacking energy: -131.458 Base-Backbone interact. energy: 0.035 local terms energy: -131.227535 where: bonds (distance) C4'-P energy: -21.737 bonds (distance) P-C4' energy: -30.168 flat angles C4'-P-C4' energy: -26.314 flat angles P-C4'-P energy: -15.236 tors. eta vs tors. theta energy: -37.773 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: 9, replica: 10 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -514.365176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.365176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.826661 (E_RNA) where: Base-Base interactions energy: -383.338 where: short stacking energy: -143.027 Base-Backbone interact. energy: -0.120 local terms energy: -131.369100 where: bonds (distance) C4'-P energy: -32.012 bonds (distance) P-C4' energy: -23.188 flat angles C4'-P-C4' energy: -24.756 flat angles P-C4'-P energy: -14.437 tors. eta vs tors. theta energy: -36.976 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: 6 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -459.041434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.041434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.590710 (E_RNA) where: Base-Base interactions energy: -339.898 where: short stacking energy: -134.134 Base-Backbone interact. energy: -0.412 local terms energy: -121.280463 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -20.354 flat angles C4'-P-C4' energy: -27.111 flat angles P-C4'-P energy: -14.328 tors. eta vs tors. theta energy: -35.032 Dist. restrs. and SS energy: 2.549 (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: 4 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -600.604211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.604211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.719750 (E_RNA) where: Base-Base interactions energy: -439.124 where: short stacking energy: -162.946 Base-Backbone interact. energy: -0.001 local terms energy: -161.594989 where: bonds (distance) C4'-P energy: -27.589 bonds (distance) P-C4' energy: -25.217 flat angles C4'-P-C4' energy: -34.602 flat angles P-C4'-P energy: -26.400 tors. eta vs tors. theta energy: -47.787 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -599.183573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.183573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.784913 (E_RNA) where: Base-Base interactions energy: -435.826 where: short stacking energy: -169.490 Base-Backbone interact. energy: -0.156 local terms energy: -163.803074 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -24.353 flat angles C4'-P-C4' energy: -35.753 flat angles P-C4'-P energy: -27.555 tors. eta vs tors. theta energy: -51.245 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: 3, replica: 3 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -589.304025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.304025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.425150 (E_RNA) where: Base-Base interactions energy: -435.129 where: short stacking energy: -161.345 Base-Backbone interact. energy: -0.004 local terms energy: -154.411478 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -28.634 flat angles C4'-P-C4' energy: -30.338 flat angles P-C4'-P energy: -22.662 tors. eta vs tors. theta energy: -48.369 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -585.206657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.206657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.508489 (E_RNA) where: Base-Base interactions energy: -429.648 where: short stacking energy: -160.293 Base-Backbone interact. energy: -0.238 local terms energy: -155.622095 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -24.510 flat angles C4'-P-C4' energy: -30.830 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -49.389 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: 5 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -577.495029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.495029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.995502 (E_RNA) where: Base-Base interactions energy: -420.561 where: short stacking energy: -161.169 Base-Backbone interact. energy: -0.010 local terms energy: -157.424615 where: bonds (distance) C4'-P energy: -24.045 bonds (distance) P-C4' energy: -30.695 flat angles C4'-P-C4' energy: -29.384 flat angles P-C4'-P energy: -23.204 tors. eta vs tors. theta energy: -50.097 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: 9 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -528.055862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.055862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.918004 (E_RNA) where: Base-Base interactions energy: -388.784 where: short stacking energy: -142.615 Base-Backbone interact. energy: 2.920 local terms energy: -144.053360 where: bonds (distance) C4'-P energy: -28.441 bonds (distance) P-C4' energy: -28.041 flat angles C4'-P-C4' energy: -24.409 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: -40.689 Dist. restrs. and SS energy: 1.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -526.165623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.165623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.297259 (E_RNA) where: Base-Base interactions energy: -402.081 where: short stacking energy: -144.759 Base-Backbone interact. energy: 3.397 local terms energy: -129.613652 where: bonds (distance) C4'-P energy: -18.045 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -30.853 flat angles P-C4'-P energy: -15.270 tors. eta vs tors. theta energy: -39.849 Dist. restrs. and SS energy: 2.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -541.976440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.976440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.639664 (E_RNA) where: Base-Base interactions energy: -408.719 where: short stacking energy: -144.618 Base-Backbone interact. energy: 2.922 local terms energy: -136.842371 where: bonds (distance) C4'-P energy: -25.024 bonds (distance) P-C4' energy: -19.870 flat angles C4'-P-C4' energy: -31.142 flat angles P-C4'-P energy: -18.977 tors. eta vs tors. theta energy: -41.830 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: 1 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -478.705564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.705564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.520890 (E_RNA) where: Base-Base interactions energy: -351.928 where: short stacking energy: -132.980 Base-Backbone interact. energy: 1.292 local terms energy: -134.885175 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -25.675 flat angles C4'-P-C4' energy: -27.593 flat angles P-C4'-P energy: -14.133 tors. eta vs tors. theta energy: -40.616 Dist. restrs. and SS energy: 6.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -496.534348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.534348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.675216 (E_RNA) where: Base-Base interactions energy: -361.666 where: short stacking energy: -136.814 Base-Backbone interact. energy: -2.482 local terms energy: -137.527613 where: bonds (distance) C4'-P energy: -25.017 bonds (distance) P-C4' energy: -32.145 flat angles C4'-P-C4' energy: -21.256 flat angles P-C4'-P energy: -20.044 tors. eta vs tors. theta energy: -39.065 Dist. restrs. and SS energy: 5.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -614.567452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.567452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.873238 (E_RNA) where: Base-Base interactions energy: -445.446 where: short stacking energy: -171.048 Base-Backbone interact. energy: -0.001 local terms energy: -169.426900 where: bonds (distance) C4'-P energy: -28.360 bonds (distance) P-C4' energy: -27.318 flat angles C4'-P-C4' energy: -35.873 flat angles P-C4'-P energy: -26.107 tors. eta vs tors. theta energy: -51.769 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -594.912728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.912728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.315625 (E_RNA) where: Base-Base interactions energy: -434.130 where: short stacking energy: -166.244 Base-Backbone interact. energy: -0.001 local terms energy: -161.184274 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -29.840 flat angles C4'-P-C4' energy: -32.647 flat angles P-C4'-P energy: -21.358 tors. eta vs tors. theta energy: -51.453 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: 3, replica: 3 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -602.615175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.615175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.820698 (E_RNA) where: Base-Base interactions energy: -436.941 where: short stacking energy: -164.079 Base-Backbone interact. energy: -0.000 local terms energy: -165.922138 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -32.110 flat angles C4'-P-C4' energy: -35.767 flat angles P-C4'-P energy: -24.469 tors. eta vs tors. theta energy: -49.523 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -574.065874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.065874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.536590 (E_RNA) where: Base-Base interactions energy: -421.029 where: short stacking energy: -159.183 Base-Backbone interact. energy: -0.157 local terms energy: -153.350941 where: bonds (distance) C4'-P energy: -28.250 bonds (distance) P-C4' energy: -29.838 flat angles C4'-P-C4' energy: -26.262 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -45.884 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: 9 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -543.457308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.457308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.677802 (E_RNA) where: Base-Base interactions energy: -405.529 where: short stacking energy: -151.019 Base-Backbone interact. energy: 3.611 local terms energy: -142.759519 where: bonds (distance) C4'-P energy: -28.081 bonds (distance) P-C4' energy: -25.991 flat angles C4'-P-C4' energy: -25.796 flat angles P-C4'-P energy: -22.245 tors. eta vs tors. theta energy: -40.645 Dist. restrs. and SS energy: 1.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -568.641605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.641605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.919656 (E_RNA) where: Base-Base interactions energy: -419.231 where: short stacking energy: -156.564 Base-Backbone interact. energy: -0.026 local terms energy: -150.044564 where: bonds (distance) C4'-P energy: -24.767 bonds (distance) P-C4' energy: -24.069 flat angles C4'-P-C4' energy: -28.582 flat angles P-C4'-P energy: -24.276 tors. eta vs tors. theta energy: -48.351 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -544.698676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.698676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.259557 (E_RNA) where: Base-Base interactions energy: -406.889 where: short stacking energy: -152.735 Base-Backbone interact. energy: 3.723 local terms energy: -142.093353 where: bonds (distance) C4'-P energy: -25.197 bonds (distance) P-C4' energy: -12.881 flat angles C4'-P-C4' energy: -33.684 flat angles P-C4'-P energy: -25.830 tors. eta vs tors. theta energy: -44.501 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -512.809277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.809277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.391385 (E_RNA) where: Base-Base interactions energy: -389.745 where: short stacking energy: -143.145 Base-Backbone interact. energy: 1.909 local terms energy: -125.554781 where: bonds (distance) C4'-P energy: -17.902 bonds (distance) P-C4' energy: -20.010 flat angles C4'-P-C4' energy: -30.431 flat angles P-C4'-P energy: -18.475 tors. eta vs tors. theta energy: -38.738 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: 1 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -491.783501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.783501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.024804 (E_RNA) where: Base-Base interactions energy: -367.934 where: short stacking energy: -138.281 Base-Backbone interact. energy: 4.653 local terms energy: -130.743668 where: bonds (distance) C4'-P energy: -27.262 bonds (distance) P-C4' energy: -27.627 flat angles C4'-P-C4' energy: -27.158 flat angles P-C4'-P energy: -9.693 tors. eta vs tors. theta energy: -39.004 Dist. restrs. and SS energy: 2.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -507.788524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.788524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.495266 (E_RNA) where: Base-Base interactions energy: -374.555 where: short stacking energy: -134.171 Base-Backbone interact. energy: -0.565 local terms energy: -133.375952 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -25.773 flat angles C4'-P-C4' energy: -28.751 flat angles P-C4'-P energy: -21.071 tors. eta vs tors. theta energy: -35.078 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: 1, replica: 2 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -608.440757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.440757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.616980 (E_RNA) where: Base-Base interactions energy: -437.383 where: short stacking energy: -169.025 Base-Backbone interact. energy: -0.122 local terms energy: -171.112092 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -30.845 flat angles C4'-P-C4' energy: -33.157 flat angles P-C4'-P energy: -28.887 tors. eta vs tors. theta energy: -51.505 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -591.909555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.909555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.021586 (E_RNA) where: Base-Base interactions energy: -433.960 where: short stacking energy: -170.850 Base-Backbone interact. energy: -0.001 local terms energy: -158.060913 where: bonds (distance) C4'-P energy: -22.070 bonds (distance) P-C4' energy: -28.562 flat angles C4'-P-C4' energy: -35.093 flat angles P-C4'-P energy: -22.947 tors. eta vs tors. theta energy: -49.389 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: 353 Temperature: 1.000000 Total energy: -588.665183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.665183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.833608 (E_RNA) where: Base-Base interactions energy: -430.180 where: short stacking energy: -163.031 Base-Backbone interact. energy: -0.241 local terms energy: -158.413043 where: bonds (distance) C4'-P energy: -24.200 bonds (distance) P-C4' energy: -28.792 flat angles C4'-P-C4' energy: -33.242 flat angles P-C4'-P energy: -21.359 tors. eta vs tors. theta energy: -50.820 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: 9 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -555.066954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.066954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.578182 (E_RNA) where: Base-Base interactions energy: -413.854 where: short stacking energy: -146.646 Base-Backbone interact. energy: 5.829 local terms energy: -147.553054 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -28.195 flat angles C4'-P-C4' energy: -32.957 flat angles P-C4'-P energy: -22.186 tors. eta vs tors. theta energy: -40.196 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -579.695384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.695384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.901148 (E_RNA) where: Base-Base interactions energy: -416.546 where: short stacking energy: -157.550 Base-Backbone interact. energy: -0.082 local terms energy: -163.273274 where: bonds (distance) C4'-P energy: -28.360 bonds (distance) P-C4' energy: -29.175 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -26.151 tors. eta vs tors. theta energy: -49.710 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: 5 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -567.476857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.476857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.076553 (E_RNA) where: Base-Base interactions energy: -419.281 where: short stacking energy: -157.669 Base-Backbone interact. energy: -0.001 local terms energy: -150.417512 where: bonds (distance) C4'-P energy: -18.719 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -33.516 flat angles P-C4'-P energy: -24.260 tors. eta vs tors. theta energy: -47.754 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.623 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -553.663698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.663698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.959119 (E_RNA) where: Base-Base interactions energy: -409.475 where: short stacking energy: -154.940 Base-Backbone interact. energy: -0.016 local terms energy: -144.468076 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -30.575 flat angles C4'-P-C4' energy: -25.977 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -40.176 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -520.192538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.192538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.924109 (E_RNA) where: Base-Base interactions energy: -386.776 where: short stacking energy: -140.961 Base-Backbone interact. energy: -0.054 local terms energy: -134.093556 where: bonds (distance) C4'-P energy: -16.385 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -31.932 flat angles P-C4'-P energy: -20.726 tors. eta vs tors. theta energy: -41.797 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: 1 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -479.845047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.845047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.625032 (E_RNA) where: Base-Base interactions energy: -355.710 where: short stacking energy: -126.338 Base-Backbone interact. energy: -0.956 local terms energy: -124.959057 where: bonds (distance) C4'-P energy: -19.970 bonds (distance) P-C4' energy: -26.206 flat angles C4'-P-C4' energy: -24.401 flat angles P-C4'-P energy: -16.794 tors. eta vs tors. theta energy: -37.589 Dist. restrs. and SS energy: 1.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -513.917765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.917765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.758279 (E_RNA) where: Base-Base interactions energy: -379.036 where: short stacking energy: -131.755 Base-Backbone interact. energy: 0.418 local terms energy: -136.140069 where: bonds (distance) C4'-P energy: -27.825 bonds (distance) P-C4' energy: -30.203 flat angles C4'-P-C4' energy: -25.020 flat angles P-C4'-P energy: -18.454 tors. eta vs tors. theta energy: -34.638 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: 1, replica: 2 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -612.651905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.651905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.759009 (E_RNA) where: Base-Base interactions energy: -445.113 where: short stacking energy: -171.968 Base-Backbone interact. energy: -0.041 local terms energy: -167.604550 where: bonds (distance) C4'-P energy: -27.403 bonds (distance) P-C4' energy: -27.864 flat angles C4'-P-C4' energy: -32.575 flat angles P-C4'-P energy: -27.860 tors. eta vs tors. theta energy: -51.903 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -592.721279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.721279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.054109 (E_RNA) where: Base-Base interactions energy: -432.672 where: short stacking energy: -157.339 Base-Backbone interact. energy: 1.870 local terms energy: -162.252282 where: bonds (distance) C4'-P energy: -25.268 bonds (distance) P-C4' energy: -31.560 flat angles C4'-P-C4' energy: -34.873 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -48.487 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -590.201061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.201061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.653927 (E_RNA) where: Base-Base interactions energy: -426.928 where: short stacking energy: -160.363 Base-Backbone interact. energy: 0.131 local terms energy: -163.856013 where: bonds (distance) C4'-P energy: -23.458 bonds (distance) P-C4' energy: -26.291 flat angles C4'-P-C4' energy: -36.214 flat angles P-C4'-P energy: -26.223 tors. eta vs tors. theta energy: -51.669 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -555.302145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.302145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.183353 (E_RNA) where: Base-Base interactions energy: -411.431 where: short stacking energy: -151.506 Base-Backbone interact. energy: 2.565 local terms energy: -147.316936 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -29.382 flat angles C4'-P-C4' energy: -27.229 flat angles P-C4'-P energy: -23.185 tors. eta vs tors. theta energy: -41.568 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: 5, replica: 5 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -568.104504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.104504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.434544 (E_RNA) where: Base-Base interactions energy: -411.131 where: short stacking energy: -156.173 Base-Backbone interact. energy: -0.000 local terms energy: -157.302628 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -32.809 flat angles C4'-P-C4' energy: -31.457 flat angles P-C4'-P energy: -25.291 tors. eta vs tors. theta energy: -45.469 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: 8 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -567.666152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.666152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.152764 (E_RNA) where: Base-Base interactions energy: -410.267 where: short stacking energy: -155.187 Base-Backbone interact. energy: -0.003 local terms energy: -157.882696 where: bonds (distance) C4'-P energy: -24.956 bonds (distance) P-C4' energy: -28.154 flat angles C4'-P-C4' energy: -32.978 flat angles P-C4'-P energy: -22.093 tors. eta vs tors. theta energy: -49.702 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: 354 Temperature: 1.200000 Total energy: -547.995118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.995118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.456363 (E_RNA) where: Base-Base interactions energy: -400.487 where: short stacking energy: -148.433 Base-Backbone interact. energy: -0.324 local terms energy: -147.889616 where: bonds (distance) C4'-P energy: -33.683 bonds (distance) P-C4' energy: -24.027 flat angles C4'-P-C4' energy: -30.540 flat angles P-C4'-P energy: -16.579 tors. eta vs tors. theta energy: -43.060 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -515.917556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.917556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.698069 (E_RNA) where: Base-Base interactions energy: -384.956 where: short stacking energy: -144.257 Base-Backbone interact. energy: -0.497 local terms energy: -133.245684 where: bonds (distance) C4'-P energy: -25.877 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -26.218 flat angles P-C4'-P energy: -15.258 tors. eta vs tors. theta energy: -38.307 Dist. restrs. and SS energy: 2.781 (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: 1 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -501.650403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.650403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.403024 (E_RNA) where: Base-Base interactions energy: -374.394 where: short stacking energy: -135.165 Base-Backbone interact. energy: -0.598 local terms energy: -127.410695 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -26.902 flat angles C4'-P-C4' energy: -27.093 flat angles P-C4'-P energy: -16.570 tors. eta vs tors. theta energy: -34.209 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: 354 Temperature: 1.350000 Total energy: -494.116172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.116172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.677392 (E_RNA) where: Base-Base interactions energy: -355.660 where: short stacking energy: -129.102 Base-Backbone interact. energy: -0.301 local terms energy: -139.716012 where: bonds (distance) C4'-P energy: -18.597 bonds (distance) P-C4' energy: -29.355 flat angles C4'-P-C4' energy: -29.501 flat angles P-C4'-P energy: -21.333 tors. eta vs tors. theta energy: -40.931 Dist. restrs. and SS energy: 1.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -619.351873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.351873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.417621 (E_RNA) where: Base-Base interactions energy: -446.937 where: short stacking energy: -172.935 Base-Backbone interact. energy: -0.011 local terms energy: -172.468963 where: bonds (distance) C4'-P energy: -30.905 bonds (distance) P-C4' energy: -31.119 flat angles C4'-P-C4' energy: -35.805 flat angles P-C4'-P energy: -24.368 tors. eta vs tors. theta energy: -50.271 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: 4 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -598.350129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.350129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.664843 (E_RNA) where: Base-Base interactions energy: -440.433 where: short stacking energy: -169.034 Base-Backbone interact. energy: -0.007 local terms energy: -158.224718 where: bonds (distance) C4'-P energy: -25.123 bonds (distance) P-C4' energy: -27.323 flat angles C4'-P-C4' energy: -30.415 flat angles P-C4'-P energy: -25.451 tors. eta vs tors. theta energy: -49.913 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -583.815179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.815179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.844006 (E_RNA) where: Base-Base interactions energy: -426.850 where: short stacking energy: -158.297 Base-Backbone interact. energy: -0.002 local terms energy: -156.992107 where: bonds (distance) C4'-P energy: -28.062 bonds (distance) P-C4' energy: -22.836 flat angles C4'-P-C4' energy: -33.304 flat angles P-C4'-P energy: -22.490 tors. eta vs tors. theta energy: -50.300 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -579.542649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.542649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.807242 (E_RNA) where: Base-Base interactions energy: -426.951 where: short stacking energy: -158.309 Base-Backbone interact. energy: -0.042 local terms energy: -152.856782 where: bonds (distance) C4'-P energy: -20.865 bonds (distance) P-C4' energy: -31.140 flat angles C4'-P-C4' energy: -29.960 flat angles P-C4'-P energy: -20.325 tors. eta vs tors. theta energy: -50.568 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -534.659947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.659947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.251002 (E_RNA) where: Base-Base interactions energy: -394.974 where: short stacking energy: -146.211 Base-Backbone interact. energy: -0.554 local terms energy: -140.722634 where: bonds (distance) C4'-P energy: -18.887 bonds (distance) P-C4' energy: -22.568 flat angles C4'-P-C4' energy: -32.287 flat angles P-C4'-P energy: -26.879 tors. eta vs tors. theta energy: -40.102 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: 6, replica: 8 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -565.698164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.698164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.071617 (E_RNA) where: Base-Base interactions energy: -409.911 where: short stacking energy: -153.209 Base-Backbone interact. energy: -0.001 local terms energy: -156.160274 where: bonds (distance) C4'-P energy: -27.623 bonds (distance) P-C4' energy: -25.812 flat angles C4'-P-C4' energy: -35.569 flat angles P-C4'-P energy: -18.940 tors. eta vs tors. theta energy: -48.216 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -551.540941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.540941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.774559 (E_RNA) where: Base-Base interactions energy: -410.474 where: short stacking energy: -151.901 Base-Backbone interact. energy: -0.204 local terms energy: -141.162363 where: bonds (distance) C4'-P energy: -21.678 bonds (distance) P-C4' energy: -30.879 flat angles C4'-P-C4' energy: -29.468 flat angles P-C4'-P energy: -17.625 tors. eta vs tors. theta energy: -41.512 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -508.330726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.330726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.885484 (E_RNA) where: Base-Base interactions energy: -381.100 where: short stacking energy: -140.848 Base-Backbone interact. energy: -0.535 local terms energy: -131.251086 where: bonds (distance) C4'-P energy: -25.116 bonds (distance) P-C4' energy: -29.328 flat angles C4'-P-C4' energy: -22.627 flat angles P-C4'-P energy: -15.451 tors. eta vs tors. theta energy: -38.729 Dist. restrs. and SS energy: 4.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -490.106317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.106317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.902097 (E_RNA) where: Base-Base interactions energy: -360.406 where: short stacking energy: -128.296 Base-Backbone interact. energy: -0.079 local terms energy: -131.416303 where: bonds (distance) C4'-P energy: -26.369 bonds (distance) P-C4' energy: -21.492 flat angles C4'-P-C4' energy: -28.426 flat angles P-C4'-P energy: -16.390 tors. eta vs tors. theta energy: -38.739 Dist. restrs. and SS energy: 1.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -512.461992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.461992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.927262 (E_RNA) where: Base-Base interactions energy: -393.313 where: short stacking energy: -142.740 Base-Backbone interact. energy: 1.647 local terms energy: -121.261364 where: bonds (distance) C4'-P energy: -19.804 bonds (distance) P-C4' energy: -17.764 flat angles C4'-P-C4' energy: -24.775 flat angles P-C4'-P energy: -18.948 tors. eta vs tors. theta energy: -39.970 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: 1, replica: 4 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -599.176775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.176775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.291639 (E_RNA) where: Base-Base interactions energy: -442.154 where: short stacking energy: -163.542 Base-Backbone interact. energy: -0.000 local terms energy: -157.137327 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -22.994 flat angles C4'-P-C4' energy: -32.796 flat angles P-C4'-P energy: -25.241 tors. eta vs tors. theta energy: -48.667 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: 2 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -605.120242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.120242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.420992 (E_RNA) where: Base-Base interactions energy: -438.392 where: short stacking energy: -165.475 Base-Backbone interact. energy: -0.000 local terms energy: -167.028200 where: bonds (distance) C4'-P energy: -32.063 bonds (distance) P-C4' energy: -30.322 flat angles C4'-P-C4' energy: -32.054 flat angles P-C4'-P energy: -22.530 tors. eta vs tors. theta energy: -50.059 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -591.767594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.767594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.041485 (E_RNA) where: Base-Base interactions energy: -430.922 where: short stacking energy: -165.535 Base-Backbone interact. energy: -0.787 local terms energy: -160.332700 where: bonds (distance) C4'-P energy: -27.540 bonds (distance) P-C4' energy: -31.010 flat angles C4'-P-C4' energy: -31.012 flat angles P-C4'-P energy: -21.632 tors. eta vs tors. theta energy: -49.139 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -579.332944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.332944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.500418 (E_RNA) where: Base-Base interactions energy: -421.773 where: short stacking energy: -160.354 Base-Backbone interact. energy: -0.003 local terms energy: -157.724615 where: bonds (distance) C4'-P energy: -26.076 bonds (distance) P-C4' energy: -28.397 flat angles C4'-P-C4' energy: -32.403 flat angles P-C4'-P energy: -21.545 tors. eta vs tors. theta energy: -49.303 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -577.442857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.442857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.633893 (E_RNA) where: Base-Base interactions energy: -424.581 where: short stacking energy: -154.834 Base-Backbone interact. energy: -0.000 local terms energy: -153.052113 where: bonds (distance) C4'-P energy: -21.631 bonds (distance) P-C4' energy: -29.493 flat angles C4'-P-C4' energy: -28.362 flat angles P-C4'-P energy: -25.287 tors. eta vs tors. theta energy: -48.279 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -521.997611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.997611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.179355 (E_RNA) where: Base-Base interactions energy: -382.771 where: short stacking energy: -142.452 Base-Backbone interact. energy: -0.880 local terms energy: -142.528451 where: bonds (distance) C4'-P energy: -23.275 bonds (distance) P-C4' energy: -28.799 flat angles C4'-P-C4' energy: -30.173 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: -37.994 Dist. restrs. and SS energy: 4.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -520.507988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.507988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.865528 (E_RNA) where: Base-Base interactions energy: -387.526 where: short stacking energy: -139.873 Base-Backbone interact. energy: -0.347 local terms energy: -133.992676 where: bonds (distance) C4'-P energy: -18.671 bonds (distance) P-C4' energy: -30.182 flat angles C4'-P-C4' energy: -25.894 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -36.739 Dist. restrs. and SS energy: 1.358 (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: 10 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -524.906553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.906553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.260444 (E_RNA) where: Base-Base interactions energy: -379.691 where: short stacking energy: -140.781 Base-Backbone interact. energy: 2.820 local terms energy: -148.389480 where: bonds (distance) C4'-P energy: -20.731 bonds (distance) P-C4' energy: -29.998 flat angles C4'-P-C4' energy: -33.125 flat angles P-C4'-P energy: -23.223 tors. eta vs tors. theta energy: -41.312 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: 6 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -497.722096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.722096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.338591 (E_RNA) where: Base-Base interactions energy: -373.952 where: short stacking energy: -135.620 Base-Backbone interact. energy: -1.298 local terms energy: -126.087638 where: bonds (distance) C4'-P energy: -28.877 bonds (distance) P-C4' energy: -15.668 flat angles C4'-P-C4' energy: -30.034 flat angles P-C4'-P energy: -16.172 tors. eta vs tors. theta energy: -35.337 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: 1 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -491.733160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.733160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.074049 (E_RNA) where: Base-Base interactions energy: -380.543 where: short stacking energy: -136.333 Base-Backbone interact. energy: 0.685 local terms energy: -113.215529 where: bonds (distance) C4'-P energy: -5.148 bonds (distance) P-C4' energy: -28.989 flat angles C4'-P-C4' energy: -25.765 flat angles P-C4'-P energy: -18.116 tors. eta vs tors. theta energy: -35.197 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: 4 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -599.949477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.949477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.967892 (E_RNA) where: Base-Base interactions energy: -447.130 where: short stacking energy: -170.129 Base-Backbone interact. energy: -0.000 local terms energy: -152.837764 where: bonds (distance) C4'-P energy: -26.991 bonds (distance) P-C4' energy: -26.373 flat angles C4'-P-C4' energy: -30.656 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -48.014 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -592.522727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.522727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.624619 (E_RNA) where: Base-Base interactions energy: -431.355 where: short stacking energy: -162.517 Base-Backbone interact. energy: -0.003 local terms energy: -161.266372 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -25.489 flat angles C4'-P-C4' energy: -33.799 flat angles P-C4'-P energy: -25.221 tors. eta vs tors. theta energy: -49.640 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -587.889216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.889216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.015109 (E_RNA) where: Base-Base interactions energy: -433.451 where: short stacking energy: -165.519 Base-Backbone interact. energy: -0.123 local terms energy: -154.441236 where: bonds (distance) C4'-P energy: -19.182 bonds (distance) P-C4' energy: -32.509 flat angles C4'-P-C4' energy: -34.455 flat angles P-C4'-P energy: -18.895 tors. eta vs tors. theta energy: -49.400 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -580.151351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.151351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.180061 (E_RNA) where: Base-Base interactions energy: -431.150 where: short stacking energy: -158.838 Base-Backbone interact. energy: -0.239 local terms energy: -148.791158 where: bonds (distance) C4'-P energy: -25.108 bonds (distance) P-C4' energy: -21.657 flat angles C4'-P-C4' energy: -31.267 flat angles P-C4'-P energy: -24.392 tors. eta vs tors. theta energy: -46.368 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -568.532489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.532489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.745464 (E_RNA) where: Base-Base interactions energy: -417.749 where: short stacking energy: -161.814 Base-Backbone interact. energy: 0.329 local terms energy: -151.496527 where: bonds (distance) C4'-P energy: -23.120 bonds (distance) P-C4' energy: -25.773 flat angles C4'-P-C4' energy: -32.513 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -48.585 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -515.357481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.357481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.016011 (E_RNA) where: Base-Base interactions energy: -387.145 where: short stacking energy: -142.434 Base-Backbone interact. energy: 0.382 local terms energy: -130.252401 where: bonds (distance) C4'-P energy: -30.508 bonds (distance) P-C4' energy: -24.071 flat angles C4'-P-C4' energy: -17.612 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -35.168 Dist. restrs. and SS energy: 1.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -495.089525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.089525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.301107 (E_RNA) where: Base-Base interactions energy: -372.298 where: short stacking energy: -131.285 Base-Backbone interact. energy: 1.723 local terms energy: -125.725474 where: bonds (distance) C4'-P energy: -19.604 bonds (distance) P-C4' energy: -29.913 flat angles C4'-P-C4' energy: -26.505 flat angles P-C4'-P energy: -18.521 tors. eta vs tors. theta energy: -31.182 Dist. restrs. and SS energy: 1.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -533.048659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.048659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.274373 (E_RNA) where: Base-Base interactions energy: -398.644 where: short stacking energy: -148.845 Base-Backbone interact. energy: 0.874 local terms energy: -137.074128 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -19.872 flat angles C4'-P-C4' energy: -31.668 flat angles P-C4'-P energy: -16.729 tors. eta vs tors. theta energy: -44.242 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.571 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -505.423819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.423819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.805904 (E_RNA) where: Base-Base interactions energy: -377.996 where: short stacking energy: -142.818 Base-Backbone interact. energy: -1.206 local terms energy: -130.603683 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -24.125 flat angles C4'-P-C4' energy: -26.589 flat angles P-C4'-P energy: -14.881 tors. eta vs tors. theta energy: -38.017 Dist. restrs. and SS energy: 4.382 (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: 1 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -485.668947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.668947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.519895 (E_RNA) where: Base-Base interactions energy: -346.791 where: short stacking energy: -134.159 Base-Backbone interact. energy: 0.137 local terms energy: -143.866394 where: bonds (distance) C4'-P energy: -30.013 bonds (distance) P-C4' energy: -29.201 flat angles C4'-P-C4' energy: -27.311 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -35.558 Dist. restrs. and SS energy: 4.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -603.535161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.535161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.770493 (E_RNA) where: Base-Base interactions energy: -440.725 where: short stacking energy: -165.973 Base-Backbone interact. energy: -0.000 local terms energy: -163.045488 where: bonds (distance) C4'-P energy: -27.257 bonds (distance) P-C4' energy: -27.215 flat angles C4'-P-C4' energy: -32.005 flat angles P-C4'-P energy: -27.108 tors. eta vs tors. theta energy: -49.462 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -599.655413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.655413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.289395 (E_RNA) where: Base-Base interactions energy: -432.498 where: short stacking energy: -167.908 Base-Backbone interact. energy: -0.164 local terms energy: -167.627287 where: bonds (distance) C4'-P energy: -28.412 bonds (distance) P-C4' energy: -28.985 flat angles C4'-P-C4' energy: -32.441 flat angles P-C4'-P energy: -26.367 tors. eta vs tors. theta energy: -51.424 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -578.405183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.405183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.680717 (E_RNA) where: Base-Base interactions energy: -419.786 where: short stacking energy: -155.253 Base-Backbone interact. energy: -0.000 local terms energy: -158.894490 where: bonds (distance) C4'-P energy: -26.669 bonds (distance) P-C4' energy: -28.966 flat angles C4'-P-C4' energy: -30.363 flat angles P-C4'-P energy: -24.531 tors. eta vs tors. theta energy: -48.366 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: 358 Temperature: 1.050000 Total energy: -600.207010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.207010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.540442 (E_RNA) where: Base-Base interactions energy: -432.884 where: short stacking energy: -163.094 Base-Backbone interact. energy: -0.043 local terms energy: -167.613521 where: bonds (distance) C4'-P energy: -28.828 bonds (distance) P-C4' energy: -31.004 flat angles C4'-P-C4' energy: -31.722 flat angles P-C4'-P energy: -25.503 tors. eta vs tors. theta energy: -50.556 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -576.873713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.873713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.187321 (E_RNA) where: Base-Base interactions energy: -422.432 where: short stacking energy: -158.635 Base-Backbone interact. energy: -0.005 local terms energy: -155.887391 where: bonds (distance) C4'-P energy: -24.095 bonds (distance) P-C4' energy: -31.386 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -21.635 tors. eta vs tors. theta energy: -47.704 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.137 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -510.090109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.090109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.593687 (E_RNA) where: Base-Base interactions energy: -372.044 where: short stacking energy: -143.715 Base-Backbone interact. energy: -0.806 local terms energy: -140.743612 where: bonds (distance) C4'-P energy: -23.441 bonds (distance) P-C4' energy: -28.510 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -19.525 tors. eta vs tors. theta energy: -39.067 Dist. restrs. and SS energy: 3.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -552.159468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.159468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.435707 (E_RNA) where: Base-Base interactions energy: -406.848 where: short stacking energy: -148.459 Base-Backbone interact. energy: -0.254 local terms energy: -145.333861 where: bonds (distance) C4'-P energy: -25.644 bonds (distance) P-C4' energy: -30.995 flat angles C4'-P-C4' energy: -32.726 flat angles P-C4'-P energy: -14.020 tors. eta vs tors. theta energy: -41.948 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -518.080731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.080731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.647921 (E_RNA) where: Base-Base interactions energy: -395.494 where: short stacking energy: -144.191 Base-Backbone interact. energy: -0.410 local terms energy: -122.743968 where: bonds (distance) C4'-P energy: -21.164 bonds (distance) P-C4' energy: -15.275 flat angles C4'-P-C4' energy: -32.663 flat angles P-C4'-P energy: -16.396 tors. eta vs tors. theta energy: -37.246 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -499.565529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.565529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.638468 (E_RNA) where: Base-Base interactions energy: -376.366 where: short stacking energy: -139.470 Base-Backbone interact. energy: 0.581 local terms energy: -127.853365 where: bonds (distance) C4'-P energy: -22.373 bonds (distance) P-C4' energy: -24.966 flat angles C4'-P-C4' energy: -26.485 flat angles P-C4'-P energy: -15.686 tors. eta vs tors. theta energy: -38.344 Dist. restrs. and SS energy: 4.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -484.279995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.279995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.475349 (E_RNA) where: Base-Base interactions energy: -363.158 where: short stacking energy: -133.990 Base-Backbone interact. energy: 2.182 local terms energy: -129.498974 where: bonds (distance) C4'-P energy: -15.926 bonds (distance) P-C4' energy: -30.919 flat angles C4'-P-C4' energy: -23.315 flat angles P-C4'-P energy: -20.276 tors. eta vs tors. theta energy: -39.063 Dist. restrs. and SS energy: 6.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -592.131503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.131503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.421286 (E_RNA) where: Base-Base interactions energy: -432.918 where: short stacking energy: -164.385 Base-Backbone interact. energy: -0.005 local terms energy: -159.498981 where: bonds (distance) C4'-P energy: -27.655 bonds (distance) P-C4' energy: -29.309 flat angles C4'-P-C4' energy: -28.021 flat angles P-C4'-P energy: -24.662 tors. eta vs tors. theta energy: -49.852 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: 359 Temperature: 0.950000 Total energy: -590.143958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.143958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.291095 (E_RNA) where: Base-Base interactions energy: -427.766 where: short stacking energy: -155.427 Base-Backbone interact. energy: -0.002 local terms energy: -163.412469 where: bonds (distance) C4'-P energy: -26.702 bonds (distance) P-C4' energy: -29.866 flat angles C4'-P-C4' energy: -31.602 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -53.179 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.889 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -590.574926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.574926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.791485 (E_RNA) where: Base-Base interactions energy: -433.844 where: short stacking energy: -167.807 Base-Backbone interact. energy: -0.006 local terms energy: -157.564098 where: bonds (distance) C4'-P energy: -24.568 bonds (distance) P-C4' energy: -25.689 flat angles C4'-P-C4' energy: -33.090 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: -52.447 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.622 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -583.097198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.097198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.327892 (E_RNA) where: Base-Base interactions energy: -428.591 where: short stacking energy: -163.264 Base-Backbone interact. energy: -0.005 local terms energy: -154.829771 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -31.713 flat angles C4'-P-C4' energy: -31.460 flat angles P-C4'-P energy: -18.992 tors. eta vs tors. theta energy: -46.537 Dist. restrs. and SS energy: 0.231 (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: 8 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -568.571767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.571767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.793671 (E_RNA) where: Base-Base interactions energy: -413.892 where: short stacking energy: -153.930 Base-Backbone interact. energy: -0.122 local terms energy: -154.779808 where: bonds (distance) C4'-P energy: -27.018 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -30.562 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -49.182 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -544.880571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.880571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.296167 (E_RNA) where: Base-Base interactions energy: -403.640 where: short stacking energy: -146.648 Base-Backbone interact. energy: 0.234 local terms energy: -141.889856 where: bonds (distance) C4'-P energy: -26.070 bonds (distance) P-C4' energy: -29.779 flat angles C4'-P-C4' energy: -26.378 flat angles P-C4'-P energy: -16.014 tors. eta vs tors. theta energy: -43.650 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: 7 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -513.880341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.880341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.788823 (E_RNA) where: Base-Base interactions energy: -383.369 where: short stacking energy: -137.183 Base-Backbone interact. energy: -0.225 local terms energy: -131.195385 where: bonds (distance) C4'-P energy: -22.812 bonds (distance) P-C4' energy: -27.580 flat angles C4'-P-C4' energy: -26.230 flat angles P-C4'-P energy: -17.842 tors. eta vs tors. theta energy: -36.732 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: 8, replica: 9 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -527.114028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.114028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.045045 (E_RNA) where: Base-Base interactions energy: -391.592 where: short stacking energy: -143.186 Base-Backbone interact. energy: -2.207 local terms energy: -134.246162 where: bonds (distance) C4'-P energy: -23.566 bonds (distance) P-C4' energy: -21.111 flat angles C4'-P-C4' energy: -27.534 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -39.187 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -501.349341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.349341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.202239 (E_RNA) where: Base-Base interactions energy: -385.437 where: short stacking energy: -136.353 Base-Backbone interact. energy: 1.787 local terms energy: -123.552644 where: bonds (distance) C4'-P energy: -16.565 bonds (distance) P-C4' energy: -25.757 flat angles C4'-P-C4' energy: -31.738 flat angles P-C4'-P energy: -13.245 tors. eta vs tors. theta energy: -36.248 Dist. restrs. and SS energy: 5.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -477.792202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.792202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.404484 (E_RNA) where: Base-Base interactions energy: -356.413 where: short stacking energy: -135.248 Base-Backbone interact. energy: 0.663 local terms energy: -123.654111 where: bonds (distance) C4'-P energy: -20.301 bonds (distance) P-C4' energy: -25.219 flat angles C4'-P-C4' energy: -22.912 flat angles P-C4'-P energy: -19.088 tors. eta vs tors. theta energy: -36.134 Dist. restrs. and SS energy: 1.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -603.768793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.768793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.873274 (E_RNA) where: Base-Base interactions energy: -448.625 where: short stacking energy: -169.281 Base-Backbone interact. energy: -0.001 local terms energy: -155.246851 where: bonds (distance) C4'-P energy: -24.050 bonds (distance) P-C4' energy: -27.384 flat angles C4'-P-C4' energy: -31.399 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: -51.801 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: 5 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -588.189693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.189693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.396406 (E_RNA) where: Base-Base interactions energy: -429.254 where: short stacking energy: -160.959 Base-Backbone interact. energy: -0.158 local terms energy: -158.984328 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -28.414 flat angles C4'-P-C4' energy: -28.781 flat angles P-C4'-P energy: -23.413 tors. eta vs tors. theta energy: -50.543 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: 3 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -585.011771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.011771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.105812 (E_RNA) where: Base-Base interactions energy: -423.079 where: short stacking energy: -160.604 Base-Backbone interact. energy: -0.003 local terms energy: -162.527050 where: bonds (distance) C4'-P energy: -29.118 bonds (distance) P-C4' energy: -25.328 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -27.727 tors. eta vs tors. theta energy: -49.872 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.503 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -573.688620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.688620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.849258 (E_RNA) where: Base-Base interactions energy: -421.464 where: short stacking energy: -154.064 Base-Backbone interact. energy: -0.005 local terms energy: -152.381067 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -27.977 flat angles C4'-P-C4' energy: -25.575 flat angles P-C4'-P energy: -20.936 tors. eta vs tors. theta energy: -49.225 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: 10 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -565.063232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.063232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.432217 (E_RNA) where: Base-Base interactions energy: -420.888 where: short stacking energy: -155.970 Base-Backbone interact. energy: 0.492 local terms energy: -145.036244 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -24.960 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -18.825 tors. eta vs tors. theta energy: -44.614 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -574.967112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.967112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.326842 (E_RNA) where: Base-Base interactions energy: -420.005 where: short stacking energy: -156.184 Base-Backbone interact. energy: -0.000 local terms energy: -155.321489 where: bonds (distance) C4'-P energy: -18.427 bonds (distance) P-C4' energy: -27.863 flat angles C4'-P-C4' energy: -33.803 flat angles P-C4'-P energy: -25.175 tors. eta vs tors. theta energy: -50.054 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: 360 Temperature: 1.200000 Total energy: -504.083943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.083943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.640232 (E_RNA) where: Base-Base interactions energy: -376.712 where: short stacking energy: -133.725 Base-Backbone interact. energy: -0.714 local terms energy: -129.214768 where: bonds (distance) C4'-P energy: -21.336 bonds (distance) P-C4' energy: -26.356 flat angles C4'-P-C4' energy: -27.304 flat angles P-C4'-P energy: -18.556 tors. eta vs tors. theta energy: -35.663 Dist. restrs. and SS energy: 2.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -522.628834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.628834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.525577 (E_RNA) where: Base-Base interactions energy: -384.141 where: short stacking energy: -144.381 Base-Backbone interact. energy: -0.130 local terms energy: -139.255195 where: bonds (distance) C4'-P energy: -18.527 bonds (distance) P-C4' energy: -27.123 flat angles C4'-P-C4' energy: -33.768 flat angles P-C4'-P energy: -18.063 tors. eta vs tors. theta energy: -41.773 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -489.302014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.302014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.438043 (E_RNA) where: Base-Base interactions energy: -373.112 where: short stacking energy: -130.907 Base-Backbone interact. energy: 0.472 local terms energy: -118.798625 where: bonds (distance) C4'-P energy: -21.578 bonds (distance) P-C4' energy: -20.468 flat angles C4'-P-C4' energy: -24.296 flat angles P-C4'-P energy: -16.474 tors. eta vs tors. theta energy: -35.982 Dist. restrs. and SS energy: 2.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -498.996664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.996664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.755816 (E_RNA) where: Base-Base interactions energy: -370.074 where: short stacking energy: -140.561 Base-Backbone interact. energy: -0.863 local terms energy: -130.818657 where: bonds (distance) C4'-P energy: -19.344 bonds (distance) P-C4' energy: -28.353 flat angles C4'-P-C4' energy: -25.981 flat angles P-C4'-P energy: -19.685 tors. eta vs tors. theta energy: -37.456 Dist. restrs. and SS energy: 2.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -604.064540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.064540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.163207 (E_RNA) where: Base-Base interactions energy: -440.000 where: short stacking energy: -167.936 Base-Backbone interact. energy: -0.001 local terms energy: -164.161670 where: bonds (distance) C4'-P energy: -31.067 bonds (distance) P-C4' energy: -24.266 flat angles C4'-P-C4' energy: -34.830 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -50.575 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -600.686135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.686135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.845389 (E_RNA) where: Base-Base interactions energy: -435.639 where: short stacking energy: -163.781 Base-Backbone interact. energy: 0.665 local terms energy: -167.627891 where: bonds (distance) C4'-P energy: -30.896 bonds (distance) P-C4' energy: -27.721 flat angles C4'-P-C4' energy: -32.265 flat angles P-C4'-P energy: -25.251 tors. eta vs tors. theta energy: -51.495 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.756 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -583.772574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.772574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.950610 (E_RNA) where: Base-Base interactions energy: -430.237 where: short stacking energy: -164.852 Base-Backbone interact. energy: -0.007 local terms energy: -153.706215 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -31.060 flat angles C4'-P-C4' energy: -26.969 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -48.173 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -568.291523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.291523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.691579 (E_RNA) where: Base-Base interactions energy: -423.635 where: short stacking energy: -162.049 Base-Backbone interact. energy: -0.757 local terms energy: -144.299118 where: bonds (distance) C4'-P energy: -27.786 bonds (distance) P-C4' energy: -22.050 flat angles C4'-P-C4' energy: -30.421 flat angles P-C4'-P energy: -18.193 tors. eta vs tors. theta energy: -45.849 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: 2 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -565.563812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.563812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.958292 (E_RNA) where: Base-Base interactions energy: -426.818 where: short stacking energy: -157.515 Base-Backbone interact. energy: -0.002 local terms energy: -139.137919 where: bonds (distance) C4'-P energy: -18.922 bonds (distance) P-C4' energy: -20.808 flat angles C4'-P-C4' energy: -31.043 flat angles P-C4'-P energy: -22.633 tors. eta vs tors. theta energy: -45.733 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -584.292887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.292887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.656313 (E_RNA) where: Base-Base interactions energy: -424.649 where: short stacking energy: -166.211 Base-Backbone interact. energy: -0.011 local terms energy: -159.996264 where: bonds (distance) C4'-P energy: -25.980 bonds (distance) P-C4' energy: -28.293 flat angles C4'-P-C4' energy: -31.662 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -50.843 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: 361 Temperature: 1.200000 Total energy: -507.365909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.365909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.674764 (E_RNA) where: Base-Base interactions energy: -383.760 where: short stacking energy: -145.695 Base-Backbone interact. energy: -0.456 local terms energy: -124.458537 where: bonds (distance) C4'-P energy: -24.571 bonds (distance) P-C4' energy: -19.263 flat angles C4'-P-C4' energy: -24.068 flat angles P-C4'-P energy: -19.983 tors. eta vs tors. theta energy: -36.574 Dist. restrs. and SS energy: 1.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -520.436153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.436153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.424743 (E_RNA) where: Base-Base interactions energy: -387.675 where: short stacking energy: -138.506 Base-Backbone interact. energy: -0.640 local terms energy: -133.109914 where: bonds (distance) C4'-P energy: -28.756 bonds (distance) P-C4' energy: -27.390 flat angles C4'-P-C4' energy: -25.867 flat angles P-C4'-P energy: -16.117 tors. eta vs tors. theta energy: -34.980 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -484.485147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.485147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.038940 (E_RNA) where: Base-Base interactions energy: -350.341 where: short stacking energy: -125.393 Base-Backbone interact. energy: -0.269 local terms energy: -137.429851 where: bonds (distance) C4'-P energy: -27.558 bonds (distance) P-C4' energy: -31.347 flat angles C4'-P-C4' energy: -25.976 flat angles P-C4'-P energy: -18.950 tors. eta vs tors. theta energy: -33.599 Dist. restrs. and SS energy: 3.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -493.718111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.718111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.307326 (E_RNA) where: Base-Base interactions energy: -375.625 where: short stacking energy: -134.768 Base-Backbone interact. energy: -1.397 local terms energy: -118.318738 where: bonds (distance) C4'-P energy: -13.487 bonds (distance) P-C4' energy: -17.140 flat angles C4'-P-C4' energy: -27.410 flat angles P-C4'-P energy: -21.972 tors. eta vs tors. theta energy: -38.309 Dist. restrs. and SS energy: 1.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -608.107951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.107951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.450874 (E_RNA) where: Base-Base interactions energy: -440.133 where: short stacking energy: -165.322 Base-Backbone interact. energy: -0.002 local terms energy: -168.315186 where: bonds (distance) C4'-P energy: -27.134 bonds (distance) P-C4' energy: -31.832 flat angles C4'-P-C4' energy: -33.859 flat angles P-C4'-P energy: -24.462 tors. eta vs tors. theta energy: -51.028 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -594.740066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.740066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.744904 (E_RNA) where: Base-Base interactions energy: -438.451 where: short stacking energy: -163.469 Base-Backbone interact. energy: -0.043 local terms energy: -156.652601 where: bonds (distance) C4'-P energy: -29.663 bonds (distance) P-C4' energy: -25.716 flat angles C4'-P-C4' energy: -33.910 flat angles P-C4'-P energy: -18.398 tors. eta vs tors. theta energy: -48.966 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.402 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -589.578555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.578555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.886155 (E_RNA) where: Base-Base interactions energy: -439.787 where: short stacking energy: -166.344 Base-Backbone interact. energy: -0.001 local terms energy: -150.098064 where: bonds (distance) C4'-P energy: -22.882 bonds (distance) P-C4' energy: -25.618 flat angles C4'-P-C4' energy: -28.829 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -50.286 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -554.880336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.880336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.345570 (E_RNA) where: Base-Base interactions energy: -402.357 where: short stacking energy: -151.666 Base-Backbone interact. energy: -0.136 local terms energy: -152.852153 where: bonds (distance) C4'-P energy: -31.284 bonds (distance) P-C4' energy: -26.853 flat angles C4'-P-C4' energy: -30.118 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -42.697 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: 8 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -581.788052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.788052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.971934 (E_RNA) where: Base-Base interactions energy: -434.956 where: short stacking energy: -168.990 Base-Backbone interact. energy: -0.389 local terms energy: -146.626887 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -22.275 flat angles C4'-P-C4' energy: -29.706 flat angles P-C4'-P energy: -18.691 tors. eta vs tors. theta energy: -50.172 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -552.049258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.049258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.233811 (E_RNA) where: Base-Base interactions energy: -398.309 where: short stacking energy: -147.150 Base-Backbone interact. energy: -1.207 local terms energy: -154.187272 where: bonds (distance) C4'-P energy: -19.106 bonds (distance) P-C4' energy: -31.128 flat angles C4'-P-C4' energy: -32.134 flat angles P-C4'-P energy: -24.361 tors. eta vs tors. theta energy: -47.458 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.469 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -510.468433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.468433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.243955 (E_RNA) where: Base-Base interactions energy: -385.348 where: short stacking energy: -142.903 Base-Backbone interact. energy: 5.573 local terms energy: -132.469404 where: bonds (distance) C4'-P energy: -26.799 bonds (distance) P-C4' energy: -23.920 flat angles C4'-P-C4' energy: -28.727 flat angles P-C4'-P energy: -13.728 tors. eta vs tors. theta energy: -39.295 Dist. restrs. and SS energy: 1.776 (S_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: 362 Temperature: 1.250000 Total energy: -510.324850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.324850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.854565 (E_RNA) where: Base-Base interactions energy: -373.253 where: short stacking energy: -135.144 Base-Backbone interact. energy: 2.027 local terms energy: -139.628192 where: bonds (distance) C4'-P energy: -31.580 bonds (distance) P-C4' energy: -29.781 flat angles C4'-P-C4' energy: -26.292 flat angles P-C4'-P energy: -15.940 tors. eta vs tors. theta energy: -36.035 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: 6 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -505.580190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.580190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.389744 (E_RNA) where: Base-Base interactions energy: -358.217 where: short stacking energy: -129.813 Base-Backbone interact. energy: -0.506 local terms energy: -147.666801 where: bonds (distance) C4'-P energy: -26.309 bonds (distance) P-C4' energy: -25.385 flat angles C4'-P-C4' energy: -33.968 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: -39.414 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: 10, replica: 9 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -482.246338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.246338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.706041 (E_RNA) where: Base-Base interactions energy: -369.862 where: short stacking energy: -137.091 Base-Backbone interact. energy: -0.817 local terms energy: -113.027165 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -17.095 flat angles C4'-P-C4' energy: -21.686 flat angles P-C4'-P energy: -17.236 tors. eta vs tors. theta energy: -34.373 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: 1, replica: 4 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -603.093650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.093650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.111414 (E_RNA) where: Base-Base interactions energy: -438.043 where: short stacking energy: -164.724 Base-Backbone interact. energy: -0.123 local terms energy: -164.945119 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -29.983 flat angles C4'-P-C4' energy: -36.032 flat angles P-C4'-P energy: -24.569 tors. eta vs tors. theta energy: -50.809 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -595.984150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.984150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.130660 (E_RNA) where: Base-Base interactions energy: -427.441 where: short stacking energy: -165.009 Base-Backbone interact. energy: -0.003 local terms energy: -168.687329 where: bonds (distance) C4'-P energy: -28.714 bonds (distance) P-C4' energy: -28.357 flat angles C4'-P-C4' energy: -34.216 flat angles P-C4'-P energy: -26.060 tors. eta vs tors. theta energy: -51.340 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: 5 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -582.376898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.376898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.537278 (E_RNA) where: Base-Base interactions energy: -430.763 where: short stacking energy: -165.255 Base-Backbone interact. energy: -0.004 local terms energy: -151.769663 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -28.338 flat angles C4'-P-C4' energy: -29.221 flat angles P-C4'-P energy: -18.099 tors. eta vs tors. theta energy: -49.110 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: 8 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -586.754376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.754376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.108788 (E_RNA) where: Base-Base interactions energy: -432.000 where: short stacking energy: -167.927 Base-Backbone interact. energy: -0.122 local terms energy: -154.987130 where: bonds (distance) C4'-P energy: -25.250 bonds (distance) P-C4' energy: -23.705 flat angles C4'-P-C4' energy: -35.314 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -49.955 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: 10 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -552.691145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.691145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.998612 (E_RNA) where: Base-Base interactions energy: -407.738 where: short stacking energy: -154.411 Base-Backbone interact. energy: 0.258 local terms energy: -145.518013 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -30.757 flat angles C4'-P-C4' energy: -32.434 flat angles P-C4'-P energy: -19.512 tors. eta vs tors. theta energy: -41.351 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -557.007138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.007138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.835193 (E_RNA) where: Base-Base interactions energy: -413.771 where: short stacking energy: -152.336 Base-Backbone interact. energy: -0.000 local terms energy: -144.063580 where: bonds (distance) C4'-P energy: -21.831 bonds (distance) P-C4' energy: -26.705 flat angles C4'-P-C4' energy: -26.840 flat angles P-C4'-P energy: -21.802 tors. eta vs tors. theta energy: -46.886 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: 7, replica: 1 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -506.025006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.025006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.094644 (E_RNA) where: Base-Base interactions energy: -383.784 where: short stacking energy: -142.022 Base-Backbone interact. energy: 0.048 local terms energy: -123.358395 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -17.170 flat angles C4'-P-C4' energy: -30.296 flat angles P-C4'-P energy: -14.695 tors. eta vs tors. theta energy: -36.422 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: 8, replica: 6 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -499.051528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.051528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.512303 (E_RNA) where: Base-Base interactions energy: -368.342 where: short stacking energy: -135.167 Base-Backbone interact. energy: -0.344 local terms energy: -133.825742 where: bonds (distance) C4'-P energy: -19.983 bonds (distance) P-C4' energy: -25.154 flat angles C4'-P-C4' energy: -30.233 flat angles P-C4'-P energy: -19.541 tors. eta vs tors. theta energy: -38.913 Dist. restrs. and SS energy: 3.461 (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: 7 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -488.334967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.334967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.239772 (E_RNA) where: Base-Base interactions energy: -365.589 where: short stacking energy: -133.870 Base-Backbone interact. energy: -0.629 local terms energy: -123.021545 where: bonds (distance) C4'-P energy: -24.193 bonds (distance) P-C4' energy: -24.035 flat angles C4'-P-C4' energy: -29.259 flat angles P-C4'-P energy: -11.997 tors. eta vs tors. theta energy: -33.538 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -493.098076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.098076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.381946 (E_RNA) where: Base-Base interactions energy: -362.385 where: short stacking energy: -134.773 Base-Backbone interact. energy: -0.244 local terms energy: -132.752524 where: bonds (distance) C4'-P energy: -25.840 bonds (distance) P-C4' energy: -24.732 flat angles C4'-P-C4' energy: -27.447 flat angles P-C4'-P energy: -16.691 tors. eta vs tors. theta energy: -38.043 Dist. restrs. and SS energy: 2.284 (S_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: 364 Temperature: 0.900000 Total energy: -611.589575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.589575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.699032 (E_RNA) where: Base-Base interactions energy: -446.832 where: short stacking energy: -164.659 Base-Backbone interact. energy: -0.005 local terms energy: -164.862770 where: bonds (distance) C4'-P energy: -29.104 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -33.766 flat angles P-C4'-P energy: -25.872 tors. eta vs tors. theta energy: -50.208 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: 4 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -600.460767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.460767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.737483 (E_RNA) where: Base-Base interactions energy: -434.424 where: short stacking energy: -161.430 Base-Backbone interact. energy: -0.084 local terms energy: -166.229336 where: bonds (distance) C4'-P energy: -29.605 bonds (distance) P-C4' energy: -31.163 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -23.500 tors. eta vs tors. theta energy: -51.225 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: 5 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -592.777313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.777313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.054545 (E_RNA) where: Base-Base interactions energy: -431.572 where: short stacking energy: -164.928 Base-Backbone interact. energy: -0.002 local terms energy: -161.480027 where: bonds (distance) C4'-P energy: -27.443 bonds (distance) P-C4' energy: -27.991 flat angles C4'-P-C4' energy: -31.274 flat angles P-C4'-P energy: -23.984 tors. eta vs tors. theta energy: -50.789 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -585.663155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.663155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.002123 (E_RNA) where: Base-Base interactions energy: -426.070 where: short stacking energy: -157.266 Base-Backbone interact. energy: -0.273 local terms energy: -159.658771 where: bonds (distance) C4'-P energy: -28.402 bonds (distance) P-C4' energy: -29.350 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -21.060 tors. eta vs tors. theta energy: -50.269 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: 2 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -574.062535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.062535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.111218 (E_RNA) where: Base-Base interactions energy: -432.153 where: short stacking energy: -159.673 Base-Backbone interact. energy: -0.001 local terms energy: -141.957998 where: bonds (distance) C4'-P energy: -19.386 bonds (distance) P-C4' energy: -25.116 flat angles C4'-P-C4' energy: -34.041 flat angles P-C4'-P energy: -17.908 tors. eta vs tors. theta energy: -45.508 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: 6, replica: 10 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -561.696301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.696301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.905747 (E_RNA) where: Base-Base interactions energy: -416.815 where: short stacking energy: -152.113 Base-Backbone interact. energy: -0.483 local terms energy: -144.607782 where: bonds (distance) C4'-P energy: -27.175 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -30.827 flat angles P-C4'-P energy: -22.360 tors. eta vs tors. theta energy: -40.306 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: 364 Temperature: 1.200000 Total energy: -515.809785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.809785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.588611 (E_RNA) where: Base-Base interactions energy: -383.557 where: short stacking energy: -133.154 Base-Backbone interact. energy: 0.601 local terms energy: -134.632363 where: bonds (distance) C4'-P energy: -20.346 bonds (distance) P-C4' energy: -23.481 flat angles C4'-P-C4' energy: -26.557 flat angles P-C4'-P energy: -24.891 tors. eta vs tors. theta energy: -39.356 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: 8, replica: 1 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -510.423734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.423734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.416225 (E_RNA) where: Base-Base interactions energy: -375.912 where: short stacking energy: -141.990 Base-Backbone interact. energy: -0.389 local terms energy: -137.114503 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -17.195 flat angles C4'-P-C4' energy: -31.456 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: -38.795 Dist. restrs. and SS energy: 2.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -508.802249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.802249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.466662 (E_RNA) where: Base-Base interactions energy: -381.176 where: short stacking energy: -132.932 Base-Backbone interact. energy: -1.083 local terms energy: -131.207605 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -28.184 flat angles C4'-P-C4' energy: -22.628 flat angles P-C4'-P energy: -19.634 tors. eta vs tors. theta energy: -36.565 Dist. restrs. and SS energy: 4.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -487.118545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.118545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.586435 (E_RNA) where: Base-Base interactions energy: -357.338 where: short stacking energy: -136.314 Base-Backbone interact. energy: -1.117 local terms energy: -132.130932 where: bonds (distance) C4'-P energy: -27.134 bonds (distance) P-C4' energy: -23.768 flat angles C4'-P-C4' energy: -22.277 flat angles P-C4'-P energy: -20.580 tors. eta vs tors. theta energy: -38.373 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: 3 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -606.546814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.546814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.719767 (E_RNA) where: Base-Base interactions energy: -438.193 where: short stacking energy: -165.692 Base-Backbone interact. energy: -0.001 local terms energy: -168.525594 where: bonds (distance) C4'-P energy: -34.229 bonds (distance) P-C4' energy: -29.828 flat angles C4'-P-C4' energy: -30.373 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -50.413 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: 5 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -604.608144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.608144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.825399 (E_RNA) where: Base-Base interactions energy: -439.339 where: short stacking energy: -162.812 Base-Backbone interact. energy: -0.024 local terms energy: -165.462409 where: bonds (distance) C4'-P energy: -27.639 bonds (distance) P-C4' energy: -30.481 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -22.931 tors. eta vs tors. theta energy: -53.629 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: 4 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -589.623037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.623037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.927670 (E_RNA) where: Base-Base interactions energy: -429.226 where: short stacking energy: -163.935 Base-Backbone interact. energy: -0.001 local terms energy: -160.700833 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -30.267 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -25.466 tors. eta vs tors. theta energy: -51.303 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -573.862524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.862524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.416180 (E_RNA) where: Base-Base interactions energy: -422.373 where: short stacking energy: -159.532 Base-Backbone interact. energy: -0.005 local terms energy: -153.849507 where: bonds (distance) C4'-P energy: -27.066 bonds (distance) P-C4' energy: -25.139 flat angles C4'-P-C4' energy: -32.661 flat angles P-C4'-P energy: -19.354 tors. eta vs tors. theta energy: -49.629 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.812 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -577.031896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.031896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.333106 (E_RNA) where: Base-Base interactions energy: -414.388 where: short stacking energy: -155.273 Base-Backbone interact. energy: -0.613 local terms energy: -162.331527 where: bonds (distance) C4'-P energy: -20.060 bonds (distance) P-C4' energy: -31.502 flat angles C4'-P-C4' energy: -32.561 flat angles P-C4'-P energy: -26.405 tors. eta vs tors. theta energy: -51.804 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: 365 Temperature: 1.150000 Total energy: -556.941981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.941981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.510580 (E_RNA) where: Base-Base interactions energy: -417.472 where: short stacking energy: -158.534 Base-Backbone interact. energy: 2.572 local terms energy: -142.975164 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -26.217 flat angles C4'-P-C4' energy: -30.994 flat angles P-C4'-P energy: -18.809 tors. eta vs tors. theta energy: -43.494 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -523.692134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.692134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.037073 (E_RNA) where: Base-Base interactions energy: -394.093 where: short stacking energy: -140.629 Base-Backbone interact. energy: -0.771 local terms energy: -130.172949 where: bonds (distance) C4'-P energy: -20.535 bonds (distance) P-C4' energy: -24.020 flat angles C4'-P-C4' energy: -29.650 flat angles P-C4'-P energy: -18.225 tors. eta vs tors. theta energy: -37.742 Dist. restrs. and SS energy: 1.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -515.333254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.333254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.111254 (E_RNA) where: Base-Base interactions energy: -383.684 where: short stacking energy: -139.147 Base-Backbone interact. energy: 1.675 local terms energy: -137.102895 where: bonds (distance) C4'-P energy: -28.187 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -27.997 flat angles P-C4'-P energy: -16.519 tors. eta vs tors. theta energy: -38.555 Dist. restrs. and SS energy: 3.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -497.688679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.688679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.861247 (E_RNA) where: Base-Base interactions energy: -375.567 where: short stacking energy: -132.582 Base-Backbone interact. energy: -1.100 local terms energy: -124.635531 where: bonds (distance) C4'-P energy: -24.017 bonds (distance) P-C4' energy: -19.556 flat angles C4'-P-C4' energy: -26.228 flat angles P-C4'-P energy: -18.737 tors. eta vs tors. theta energy: -36.098 Dist. restrs. and SS energy: 3.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.442 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -521.343022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.343022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.251351 (E_RNA) where: Base-Base interactions energy: -389.966 where: short stacking energy: -138.138 Base-Backbone interact. energy: 1.728 local terms energy: -134.013023 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -26.525 flat angles C4'-P-C4' energy: -28.633 flat angles P-C4'-P energy: -16.236 tors. eta vs tors. theta energy: -38.861 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: 3 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -605.385774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.385774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.543515 (E_RNA) where: Base-Base interactions energy: -440.281 where: short stacking energy: -170.764 Base-Backbone interact. energy: -0.004 local terms energy: -165.504579 where: bonds (distance) C4'-P energy: -28.280 bonds (distance) P-C4' energy: -24.609 flat angles C4'-P-C4' energy: -33.638 flat angles P-C4'-P energy: -27.167 tors. eta vs tors. theta energy: -51.811 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -604.208162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.208162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.390006 (E_RNA) where: Base-Base interactions energy: -439.312 where: short stacking energy: -160.211 Base-Backbone interact. energy: -0.000 local terms energy: -165.077860 where: bonds (distance) C4'-P energy: -27.025 bonds (distance) P-C4' energy: -25.251 flat angles C4'-P-C4' energy: -36.079 flat angles P-C4'-P energy: -25.828 tors. eta vs tors. theta energy: -50.895 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -579.981972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.981972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.074893 (E_RNA) where: Base-Base interactions energy: -427.157 where: short stacking energy: -165.588 Base-Backbone interact. energy: -0.163 local terms energy: -152.755545 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -18.797 flat angles C4'-P-C4' energy: -33.124 flat angles P-C4'-P energy: -26.549 tors. eta vs tors. theta energy: -49.085 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -564.583117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.583117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.772510 (E_RNA) where: Base-Base interactions energy: -426.009 where: short stacking energy: -158.174 Base-Backbone interact. energy: 0.147 local terms energy: -138.910643 where: bonds (distance) C4'-P energy: -17.470 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -25.570 flat angles P-C4'-P energy: -21.097 tors. eta vs tors. theta energy: -50.544 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -580.288962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.288962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.616485 (E_RNA) where: Base-Base interactions energy: -420.045 where: short stacking energy: -162.813 Base-Backbone interact. energy: -0.001 local terms energy: -160.570145 where: bonds (distance) C4'-P energy: -29.849 bonds (distance) P-C4' energy: -25.453 flat angles C4'-P-C4' energy: -29.820 flat angles P-C4'-P energy: -25.869 tors. eta vs tors. theta energy: -49.580 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: 10 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -549.854044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.854044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.117139 (E_RNA) where: Base-Base interactions energy: -406.214 where: short stacking energy: -147.653 Base-Backbone interact. energy: 0.509 local terms energy: -144.556711 where: bonds (distance) C4'-P energy: -18.428 bonds (distance) P-C4' energy: -30.711 flat angles C4'-P-C4' energy: -32.890 flat angles P-C4'-P energy: -20.893 tors. eta vs tors. theta energy: -41.635 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -534.604819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.604819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.043872 (E_RNA) where: Base-Base interactions energy: -399.148 where: short stacking energy: -144.630 Base-Backbone interact. energy: -0.286 local terms energy: -136.609745 where: bonds (distance) C4'-P energy: -27.176 bonds (distance) P-C4' energy: -22.827 flat angles C4'-P-C4' energy: -29.563 flat angles P-C4'-P energy: -16.713 tors. eta vs tors. theta energy: -40.331 Dist. restrs. and SS energy: 1.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -529.285991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.285991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.085728 (E_RNA) where: Base-Base interactions energy: -396.793 where: short stacking energy: -144.789 Base-Backbone interact. energy: 0.030 local terms energy: -133.322586 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -19.088 flat angles C4'-P-C4' energy: -30.585 flat angles P-C4'-P energy: -18.045 tors. eta vs tors. theta energy: -41.801 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -488.465939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.465939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.531992 (E_RNA) where: Base-Base interactions energy: -367.653 where: short stacking energy: -134.372 Base-Backbone interact. energy: 2.990 local terms energy: -125.868731 where: bonds (distance) C4'-P energy: -15.182 bonds (distance) P-C4' energy: -20.368 flat angles C4'-P-C4' energy: -29.174 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: -40.166 Dist. restrs. and SS energy: 2.066 (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: 1 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -482.283624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.283624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.749248 (E_RNA) where: Base-Base interactions energy: -368.019 where: short stacking energy: -136.321 Base-Backbone interact. energy: 2.179 local terms energy: -120.909961 where: bonds (distance) C4'-P energy: -19.557 bonds (distance) P-C4' energy: -20.301 flat angles C4'-P-C4' energy: -26.472 flat angles P-C4'-P energy: -13.088 tors. eta vs tors. theta energy: -41.492 Dist. restrs. and SS energy: 4.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -620.684171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.684171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.838958 (E_RNA) where: Base-Base interactions energy: -447.174 where: short stacking energy: -170.369 Base-Backbone interact. energy: -0.001 local terms energy: -174.014186 where: bonds (distance) C4'-P energy: -31.484 bonds (distance) P-C4' energy: -28.852 flat angles C4'-P-C4' energy: -33.544 flat angles P-C4'-P energy: -27.584 tors. eta vs tors. theta energy: -52.550 Dist. restrs. and SS energy: 0.155 (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: 5 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -599.336543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.336543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.651482 (E_RNA) where: Base-Base interactions energy: -433.587 where: short stacking energy: -164.794 Base-Backbone interact. energy: -0.123 local terms energy: -165.941002 where: bonds (distance) C4'-P energy: -29.032 bonds (distance) P-C4' energy: -26.432 flat angles C4'-P-C4' energy: -34.504 flat angles P-C4'-P energy: -25.896 tors. eta vs tors. theta energy: -50.077 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -575.197124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.197124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.508074 (E_RNA) where: Base-Base interactions energy: -421.814 where: short stacking energy: -154.065 Base-Backbone interact. energy: -0.001 local terms energy: -153.692930 where: bonds (distance) C4'-P energy: -28.095 bonds (distance) P-C4' energy: -24.709 flat angles C4'-P-C4' energy: -27.391 flat angles P-C4'-P energy: -26.321 tors. eta vs tors. theta energy: -47.177 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -582.031016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.031016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.264582 (E_RNA) where: Base-Base interactions energy: -426.624 where: short stacking energy: -158.633 Base-Backbone interact. energy: -0.000 local terms energy: -155.640108 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -26.190 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -26.396 tors. eta vs tors. theta energy: -48.436 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -561.936254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.936254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.053814 (E_RNA) where: Base-Base interactions energy: -415.853 where: short stacking energy: -155.466 Base-Backbone interact. energy: -0.002 local terms energy: -146.198965 where: bonds (distance) C4'-P energy: -23.791 bonds (distance) P-C4' energy: -28.606 flat angles C4'-P-C4' energy: -27.932 flat angles P-C4'-P energy: -21.547 tors. eta vs tors. theta energy: -44.322 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: 10 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -541.468716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.468716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.192389 (E_RNA) where: Base-Base interactions energy: -398.129 where: short stacking energy: -144.759 Base-Backbone interact. energy: -0.292 local terms energy: -144.450238 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -29.459 flat angles C4'-P-C4' energy: -26.269 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -41.908 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.679 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -522.366110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.366110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.433429 (E_RNA) where: Base-Base interactions energy: -390.904 where: short stacking energy: -144.114 Base-Backbone interact. energy: -0.798 local terms energy: -132.732003 where: bonds (distance) C4'-P energy: -22.083 bonds (distance) P-C4' energy: -23.900 flat angles C4'-P-C4' energy: -30.017 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: -35.866 Dist. restrs. and SS energy: 2.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -497.899299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.899299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.830153 (E_RNA) where: Base-Base interactions energy: -371.775 where: short stacking energy: -128.487 Base-Backbone interact. energy: 0.545 local terms energy: -127.599637 where: bonds (distance) C4'-P energy: -22.201 bonds (distance) P-C4' energy: -20.816 flat angles C4'-P-C4' energy: -27.283 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -36.238 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -527.891828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.891828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.538039 (E_RNA) where: Base-Base interactions energy: -399.777 where: short stacking energy: -151.382 Base-Backbone interact. energy: -0.149 local terms energy: -128.611551 where: bonds (distance) C4'-P energy: -23.615 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -21.999 flat angles P-C4'-P energy: -18.115 tors. eta vs tors. theta energy: -40.925 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: 1 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -477.669293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.669293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.839603 (E_RNA) where: Base-Base interactions energy: -371.510 where: short stacking energy: -131.631 Base-Backbone interact. energy: 2.324 local terms energy: -110.794893 where: bonds (distance) C4'-P energy: -18.783 bonds (distance) P-C4' energy: -20.957 flat angles C4'-P-C4' energy: -25.098 flat angles P-C4'-P energy: -14.057 tors. eta vs tors. theta energy: -31.900 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.141 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -603.006629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.006629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.204676 (E_RNA) where: Base-Base interactions energy: -433.813 where: short stacking energy: -163.622 Base-Backbone interact. energy: -0.009 local terms energy: -169.383008 where: bonds (distance) C4'-P energy: -33.874 bonds (distance) P-C4' energy: -30.156 flat angles C4'-P-C4' energy: -30.204 flat angles P-C4'-P energy: -24.227 tors. eta vs tors. theta energy: -50.922 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -594.746467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.746467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.884002 (E_RNA) where: Base-Base interactions energy: -426.739 where: short stacking energy: -165.341 Base-Backbone interact. energy: -0.000 local terms energy: -168.144244 where: bonds (distance) C4'-P energy: -29.376 bonds (distance) P-C4' energy: -30.199 flat angles C4'-P-C4' energy: -33.005 flat angles P-C4'-P energy: -26.552 tors. eta vs tors. theta energy: -49.012 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -589.574681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.574681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.713194 (E_RNA) where: Base-Base interactions energy: -430.893 where: short stacking energy: -159.657 Base-Backbone interact. energy: -0.278 local terms energy: -158.542135 where: bonds (distance) C4'-P energy: -24.911 bonds (distance) P-C4' energy: -28.923 flat angles C4'-P-C4' energy: -34.162 flat angles P-C4'-P energy: -21.594 tors. eta vs tors. theta energy: -48.952 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: 4 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -581.451016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.451016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.869323 (E_RNA) where: Base-Base interactions energy: -429.461 where: short stacking energy: -167.613 Base-Backbone interact. energy: -0.002 local terms energy: -152.406724 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -24.032 flat angles C4'-P-C4' energy: -31.823 flat angles P-C4'-P energy: -24.401 tors. eta vs tors. theta energy: -48.715 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: 5, replica: 2 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -566.657172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.657172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.892638 (E_RNA) where: Base-Base interactions energy: -412.208 where: short stacking energy: -153.655 Base-Backbone interact. energy: -0.015 local terms energy: -154.670154 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -26.578 flat angles C4'-P-C4' energy: -26.902 flat angles P-C4'-P energy: -23.936 tors. eta vs tors. theta energy: -48.888 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -548.424539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.424539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.946506 (E_RNA) where: Base-Base interactions energy: -397.314 where: short stacking energy: -149.559 Base-Backbone interact. energy: -0.109 local terms energy: -152.357244 where: bonds (distance) C4'-P energy: -24.126 bonds (distance) P-C4' energy: -29.162 flat angles C4'-P-C4' energy: -31.661 flat angles P-C4'-P energy: -23.317 tors. eta vs tors. theta energy: -44.091 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.833 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -518.178787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.178787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.173428 (E_RNA) where: Base-Base interactions energy: -385.460 where: short stacking energy: -138.928 Base-Backbone interact. energy: 3.196 local terms energy: -137.909643 where: bonds (distance) C4'-P energy: -19.712 bonds (distance) P-C4' energy: -28.644 flat angles C4'-P-C4' energy: -30.121 flat angles P-C4'-P energy: -22.467 tors. eta vs tors. theta energy: -36.965 Dist. restrs. and SS energy: 1.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -515.294686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.294686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.853970 (E_RNA) where: Base-Base interactions energy: -381.389 where: short stacking energy: -137.275 Base-Backbone interact. energy: 0.865 local terms energy: -136.330086 where: bonds (distance) C4'-P energy: -25.111 bonds (distance) P-C4' energy: -24.626 flat angles C4'-P-C4' energy: -28.756 flat angles P-C4'-P energy: -21.717 tors. eta vs tors. theta energy: -36.120 Dist. restrs. and SS energy: 1.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -520.425994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.425994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.452026 (E_RNA) where: Base-Base interactions energy: -389.447 where: short stacking energy: -139.503 Base-Backbone interact. energy: -0.021 local terms energy: -131.983506 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -27.822 flat angles P-C4'-P energy: -17.225 tors. eta vs tors. theta energy: -37.644 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: 1 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -492.375472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.375472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.338149 (E_RNA) where: Base-Base interactions energy: -374.085 where: short stacking energy: -134.831 Base-Backbone interact. energy: -0.823 local terms energy: -122.430093 where: bonds (distance) C4'-P energy: -17.163 bonds (distance) P-C4' energy: -27.459 flat angles C4'-P-C4' energy: -24.518 flat angles P-C4'-P energy: -16.700 tors. eta vs tors. theta energy: -36.589 Dist. restrs. and SS energy: 4.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -602.501748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.501748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.732850 (E_RNA) where: Base-Base interactions energy: -439.534 where: short stacking energy: -163.441 Base-Backbone interact. energy: -0.166 local terms energy: -163.032408 where: bonds (distance) C4'-P energy: -25.184 bonds (distance) P-C4' energy: -30.806 flat angles C4'-P-C4' energy: -32.241 flat angles P-C4'-P energy: -25.388 tors. eta vs tors. theta energy: -49.413 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: 369 Temperature: 0.950000 Total energy: -597.491323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.491323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.709679 (E_RNA) where: Base-Base interactions energy: -432.813 where: short stacking energy: -164.006 Base-Backbone interact. energy: -0.000 local terms energy: -164.896329 where: bonds (distance) C4'-P energy: -28.584 bonds (distance) P-C4' energy: -30.359 flat angles C4'-P-C4' energy: -30.003 flat angles P-C4'-P energy: -25.510 tors. eta vs tors. theta energy: -50.440 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: 3 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -592.712282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.712282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.943750 (E_RNA) where: Base-Base interactions energy: -437.482 where: short stacking energy: -166.665 Base-Backbone interact. energy: -0.240 local terms energy: -155.296803 where: bonds (distance) C4'-P energy: -27.258 bonds (distance) P-C4' energy: -21.695 flat angles C4'-P-C4' energy: -31.386 flat angles P-C4'-P energy: -25.818 tors. eta vs tors. theta energy: -49.139 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -569.625544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.625544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.872296 (E_RNA) where: Base-Base interactions energy: -417.771 where: short stacking energy: -160.166 Base-Backbone interact. energy: -0.007 local terms energy: -152.093837 where: bonds (distance) C4'-P energy: -31.305 bonds (distance) P-C4' energy: -24.858 flat angles C4'-P-C4' energy: -26.886 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -46.528 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: 4 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -581.083614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.083614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.450500 (E_RNA) where: Base-Base interactions energy: -429.814 where: short stacking energy: -165.107 Base-Backbone interact. energy: -0.007 local terms energy: -151.629515 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -30.141 flat angles P-C4'-P energy: -20.347 tors. eta vs tors. theta energy: -51.584 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -536.268194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.268194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.020471 (E_RNA) where: Base-Base interactions energy: -393.131 where: short stacking energy: -141.180 Base-Backbone interact. energy: 0.869 local terms energy: -146.408811 where: bonds (distance) C4'-P energy: -24.241 bonds (distance) P-C4' energy: -26.270 flat angles C4'-P-C4' energy: -32.863 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: -41.634 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.650 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -535.334595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.334595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.788094 (E_RNA) where: Base-Base interactions energy: -399.856 where: short stacking energy: -149.054 Base-Backbone interact. energy: -0.395 local terms energy: -135.537004 where: bonds (distance) C4'-P energy: -22.454 bonds (distance) P-C4' energy: -21.589 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -18.229 tors. eta vs tors. theta energy: -43.213 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: 9 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -525.642058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.642058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.830939 (E_RNA) where: Base-Base interactions energy: -379.381 where: short stacking energy: -137.870 Base-Backbone interact. energy: 0.202 local terms energy: -147.652145 where: bonds (distance) C4'-P energy: -28.524 bonds (distance) P-C4' energy: -28.534 flat angles C4'-P-C4' energy: -34.466 flat angles P-C4'-P energy: -17.283 tors. eta vs tors. theta energy: -38.846 Dist. restrs. and SS energy: 1.189 (S_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: 369 Temperature: 1.300000 Total energy: -516.995489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.995489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.916363 (E_RNA) where: Base-Base interactions energy: -393.670 where: short stacking energy: -142.823 Base-Backbone interact. energy: -0.104 local terms energy: -124.142414 where: bonds (distance) C4'-P energy: -18.137 bonds (distance) P-C4' energy: -21.083 flat angles C4'-P-C4' energy: -23.146 flat angles P-C4'-P energy: -22.748 tors. eta vs tors. theta energy: -39.029 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: 1 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -492.343781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.343781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.061697 (E_RNA) where: Base-Base interactions energy: -357.010 where: short stacking energy: -132.444 Base-Backbone interact. energy: -0.476 local terms energy: -137.575439 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -26.772 flat angles P-C4'-P energy: -18.065 tors. eta vs tors. theta energy: -39.486 Dist. restrs. and SS energy: 2.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -603.688171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.688171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.844321 (E_RNA) where: Base-Base interactions energy: -439.050 where: short stacking energy: -168.282 Base-Backbone interact. energy: -0.001 local terms energy: -166.030678 where: bonds (distance) C4'-P energy: -29.729 bonds (distance) P-C4' energy: -23.684 flat angles C4'-P-C4' energy: -33.928 flat angles P-C4'-P energy: -28.588 tors. eta vs tors. theta energy: -50.102 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.238 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -599.648060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.648060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.859738 (E_RNA) where: Base-Base interactions energy: -433.469 where: short stacking energy: -166.442 Base-Backbone interact. energy: -0.167 local terms energy: -166.223454 where: bonds (distance) C4'-P energy: -29.798 bonds (distance) P-C4' energy: -29.075 flat angles C4'-P-C4' energy: -30.805 flat angles P-C4'-P energy: -24.539 tors. eta vs tors. theta energy: -52.006 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: 3 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -587.478530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.478530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.743179 (E_RNA) where: Base-Base interactions energy: -429.735 where: short stacking energy: -160.160 Base-Backbone interact. energy: -0.000 local terms energy: -158.007597 where: bonds (distance) C4'-P energy: -33.339 bonds (distance) P-C4' energy: -25.285 flat angles C4'-P-C4' energy: -29.145 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -46.588 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: 2 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -566.450039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.450039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.135958 (E_RNA) where: Base-Base interactions energy: -418.448 where: short stacking energy: -159.012 Base-Backbone interact. energy: -0.004 local terms energy: -148.684269 where: bonds (distance) C4'-P energy: -21.946 bonds (distance) P-C4' energy: -26.008 flat angles C4'-P-C4' energy: -32.617 flat angles P-C4'-P energy: -21.405 tors. eta vs tors. theta energy: -46.707 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -538.183275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.183275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.288906 (E_RNA) where: Base-Base interactions energy: -401.389 where: short stacking energy: -144.532 Base-Backbone interact. energy: -0.132 local terms energy: -137.767709 where: bonds (distance) C4'-P energy: -21.259 bonds (distance) P-C4' energy: -21.690 flat angles C4'-P-C4' energy: -28.476 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: -42.395 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -567.862613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.862613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.233884 (E_RNA) where: Base-Base interactions energy: -418.784 where: short stacking energy: -160.411 Base-Backbone interact. energy: -0.043 local terms energy: -149.406896 where: bonds (distance) C4'-P energy: -26.810 bonds (distance) P-C4' energy: -25.733 flat angles C4'-P-C4' energy: -29.116 flat angles P-C4'-P energy: -20.048 tors. eta vs tors. theta energy: -47.700 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -526.463318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.463318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.865393 (E_RNA) where: Base-Base interactions energy: -382.219 where: short stacking energy: -137.691 Base-Backbone interact. energy: -0.070 local terms energy: -145.576229 where: bonds (distance) C4'-P energy: -27.803 bonds (distance) P-C4' energy: -24.312 flat angles C4'-P-C4' energy: -30.329 flat angles P-C4'-P energy: -20.868 tors. eta vs tors. theta energy: -42.264 Dist. restrs. and SS energy: 1.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -535.548169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.548169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.641380 (E_RNA) where: Base-Base interactions energy: -399.092 where: short stacking energy: -148.783 Base-Backbone interact. energy: 3.931 local terms energy: -140.480691 where: bonds (distance) C4'-P energy: -18.876 bonds (distance) P-C4' energy: -28.919 flat angles C4'-P-C4' energy: -33.986 flat angles P-C4'-P energy: -17.838 tors. eta vs tors. theta energy: -40.861 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -504.969882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.969882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.858415 (E_RNA) where: Base-Base interactions energy: -378.041 where: short stacking energy: -140.361 Base-Backbone interact. energy: 1.278 local terms energy: -130.094979 where: bonds (distance) C4'-P energy: -26.188 bonds (distance) P-C4' energy: -26.442 flat angles C4'-P-C4' energy: -24.369 flat angles P-C4'-P energy: -13.099 tors. eta vs tors. theta energy: -39.997 Dist. restrs. and SS energy: 1.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -481.380792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.380792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.791291 (E_RNA) where: Base-Base interactions energy: -361.547 where: short stacking energy: -126.275 Base-Backbone interact. energy: -0.492 local terms energy: -120.752969 where: bonds (distance) C4'-P energy: -19.206 bonds (distance) P-C4' energy: -24.215 flat angles C4'-P-C4' energy: -22.475 flat angles P-C4'-P energy: -16.823 tors. eta vs tors. theta energy: -38.033 Dist. restrs. and SS energy: 1.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -598.615083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.615083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.786597 (E_RNA) where: Base-Base interactions energy: -436.016 where: short stacking energy: -166.490 Base-Backbone interact. energy: -0.002 local terms energy: -162.769435 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -26.675 flat angles C4'-P-C4' energy: -33.842 flat angles P-C4'-P energy: -24.876 tors. eta vs tors. theta energy: -50.728 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: 8 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -607.226151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.226151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.393986 (E_RNA) where: Base-Base interactions energy: -442.325 where: short stacking energy: -164.470 Base-Backbone interact. energy: -0.003 local terms energy: -165.066088 where: bonds (distance) C4'-P energy: -29.255 bonds (distance) P-C4' energy: -29.148 flat angles C4'-P-C4' energy: -34.177 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: -50.240 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: 3, replica: 3 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -585.566007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.566007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.653841 (E_RNA) where: Base-Base interactions energy: -426.529 where: short stacking energy: -162.204 Base-Backbone interact. energy: -0.001 local terms energy: -159.124439 where: bonds (distance) C4'-P energy: -25.472 bonds (distance) P-C4' energy: -27.922 flat angles C4'-P-C4' energy: -31.514 flat angles P-C4'-P energy: -25.098 tors. eta vs tors. theta energy: -49.118 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: 4, replica: 7 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -547.777618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.777618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.367604 (E_RNA) where: Base-Base interactions energy: -407.211 where: short stacking energy: -145.403 Base-Backbone interact. energy: -0.194 local terms energy: -140.962956 where: bonds (distance) C4'-P energy: -29.013 bonds (distance) P-C4' energy: -28.379 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -13.093 tors. eta vs tors. theta energy: -39.855 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: 5, replica: 2 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -580.613194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.613194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.784415 (E_RNA) where: Base-Base interactions energy: -435.130 where: short stacking energy: -164.919 Base-Backbone interact. energy: -0.363 local terms energy: -145.291257 where: bonds (distance) C4'-P energy: -15.663 bonds (distance) P-C4' energy: -22.995 flat angles C4'-P-C4' energy: -33.125 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -50.747 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: 4 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -575.632121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.632121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.748325 (E_RNA) where: Base-Base interactions energy: -426.269 where: short stacking energy: -160.102 Base-Backbone interact. energy: -0.043 local terms energy: -149.436779 where: bonds (distance) C4'-P energy: -18.806 bonds (distance) P-C4' energy: -26.355 flat angles C4'-P-C4' energy: -33.776 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: -48.841 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -535.832336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.832336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.698496 (E_RNA) where: Base-Base interactions energy: -386.548 where: short stacking energy: -146.985 Base-Backbone interact. energy: 1.969 local terms energy: -153.120248 where: bonds (distance) C4'-P energy: -22.531 bonds (distance) P-C4' energy: -32.591 flat angles C4'-P-C4' energy: -35.564 flat angles P-C4'-P energy: -19.750 tors. eta vs tors. theta energy: -42.683 Dist. restrs. and SS energy: 1.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -518.970353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.970353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.470610 (E_RNA) where: Base-Base interactions energy: -385.427 where: short stacking energy: -138.406 Base-Backbone interact. energy: 2.816 local terms energy: -136.859556 where: bonds (distance) C4'-P energy: -26.093 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -26.983 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -37.000 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: 10 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -531.959844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.959844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.361387 (E_RNA) where: Base-Base interactions energy: -396.579 where: short stacking energy: -148.223 Base-Backbone interact. energy: 0.987 local terms energy: -136.768691 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -24.523 flat angles C4'-P-C4' energy: -26.570 flat angles P-C4'-P energy: -22.972 tors. eta vs tors. theta energy: -40.527 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: 10, replica: 1 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -497.291436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.291436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.401577 (E_RNA) where: Base-Base interactions energy: -370.063 where: short stacking energy: -136.178 Base-Backbone interact. energy: -0.680 local terms energy: -128.281055 where: bonds (distance) C4'-P energy: -27.602 bonds (distance) P-C4' energy: -20.155 flat angles C4'-P-C4' energy: -24.722 flat angles P-C4'-P energy: -18.377 tors. eta vs tors. theta energy: -37.425 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.623 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -603.549315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.549315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.587121 (E_RNA) where: Base-Base interactions energy: -441.103 where: short stacking energy: -166.267 Base-Backbone interact. energy: -0.042 local terms energy: -162.442654 where: bonds (distance) C4'-P energy: -29.733 bonds (distance) P-C4' energy: -28.907 flat angles C4'-P-C4' energy: -27.882 flat angles P-C4'-P energy: -24.841 tors. eta vs tors. theta energy: -51.081 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: 372 Temperature: 0.950000 Total energy: -585.946791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.946791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.238116 (E_RNA) where: Base-Base interactions energy: -422.903 where: short stacking energy: -160.229 Base-Backbone interact. energy: -0.048 local terms energy: -163.286969 where: bonds (distance) C4'-P energy: -30.439 bonds (distance) P-C4' energy: -24.320 flat angles C4'-P-C4' energy: -34.142 flat angles P-C4'-P energy: -25.792 tors. eta vs tors. theta energy: -48.593 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -594.908957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.908957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.446209 (E_RNA) where: Base-Base interactions energy: -435.163 where: short stacking energy: -164.985 Base-Backbone interact. energy: -0.002 local terms energy: -160.421772 where: bonds (distance) C4'-P energy: -25.732 bonds (distance) P-C4' energy: -28.833 flat angles C4'-P-C4' energy: -32.535 flat angles P-C4'-P energy: -23.459 tors. eta vs tors. theta energy: -49.863 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -557.317968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.317968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.444134 (E_RNA) where: Base-Base interactions energy: -412.752 where: short stacking energy: -148.628 Base-Backbone interact. energy: -0.037 local terms energy: -145.655026 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -30.039 flat angles C4'-P-C4' energy: -28.133 flat angles P-C4'-P energy: -18.465 tors. eta vs tors. theta energy: -42.869 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -566.956129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.956129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.278614 (E_RNA) where: Base-Base interactions energy: -420.162 where: short stacking energy: -156.999 Base-Backbone interact. energy: -0.006 local terms energy: -147.110833 where: bonds (distance) C4'-P energy: -27.821 bonds (distance) P-C4' energy: -19.268 flat angles C4'-P-C4' energy: -27.678 flat angles P-C4'-P energy: -22.189 tors. eta vs tors. theta energy: -50.155 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: 4 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -568.236117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.236117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.344829 (E_RNA) where: Base-Base interactions energy: -420.329 where: short stacking energy: -160.532 Base-Backbone interact. energy: -0.002 local terms energy: -148.062217 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -15.593 flat angles C4'-P-C4' energy: -33.172 flat angles P-C4'-P energy: -23.291 tors. eta vs tors. theta energy: -50.992 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -529.266458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.266458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.425452 (E_RNA) where: Base-Base interactions energy: -388.203 where: short stacking energy: -139.381 Base-Backbone interact. energy: -0.231 local terms energy: -140.991739 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -21.644 flat angles C4'-P-C4' energy: -32.078 flat angles P-C4'-P energy: -22.323 tors. eta vs tors. theta energy: -40.152 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -537.974183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.974183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.427550 (E_RNA) where: Base-Base interactions energy: -394.309 where: short stacking energy: -134.164 Base-Backbone interact. energy: -0.380 local terms energy: -143.739063 where: bonds (distance) C4'-P energy: -32.028 bonds (distance) P-C4' energy: -26.830 flat angles C4'-P-C4' energy: -29.094 flat angles P-C4'-P energy: -14.889 tors. eta vs tors. theta energy: -40.898 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: 1 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -485.877398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.877398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.660539 (E_RNA) where: Base-Base interactions energy: -366.702 where: short stacking energy: -140.566 Base-Backbone interact. energy: 1.279 local terms energy: -125.407361 where: bonds (distance) C4'-P energy: -21.114 bonds (distance) P-C4' energy: -26.236 flat angles C4'-P-C4' energy: -27.408 flat angles P-C4'-P energy: -15.430 tors. eta vs tors. theta energy: -35.220 Dist. restrs. and SS energy: 3.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.170 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -517.210943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.210943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.041986 (E_RNA) where: Base-Base interactions energy: -384.178 where: short stacking energy: -146.461 Base-Backbone interact. energy: 0.644 local terms energy: -134.507751 where: bonds (distance) C4'-P energy: -22.311 bonds (distance) P-C4' energy: -19.492 flat angles C4'-P-C4' energy: -29.850 flat angles P-C4'-P energy: -23.313 tors. eta vs tors. theta energy: -39.542 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -600.296514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.296514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.600072 (E_RNA) where: Base-Base interactions energy: -431.574 where: short stacking energy: -169.451 Base-Backbone interact. energy: -0.001 local terms energy: -169.025996 where: bonds (distance) C4'-P energy: -30.933 bonds (distance) P-C4' energy: -31.976 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -24.393 tors. eta vs tors. theta energy: -50.306 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: 5 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -601.500924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.500924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.547637 (E_RNA) where: Base-Base interactions energy: -440.294 where: short stacking energy: -168.516 Base-Backbone interact. energy: -0.000 local terms energy: -161.252956 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -25.274 flat angles C4'-P-C4' energy: -33.271 flat angles P-C4'-P energy: -27.493 tors. eta vs tors. theta energy: -49.435 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -591.921272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.921272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.479762 (E_RNA) where: Base-Base interactions energy: -434.017 where: short stacking energy: -163.845 Base-Backbone interact. energy: -0.284 local terms energy: -158.178851 where: bonds (distance) C4'-P energy: -23.361 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -32.450 flat angles P-C4'-P energy: -23.594 tors. eta vs tors. theta energy: -52.149 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -583.964878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.964878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.159291 (E_RNA) where: Base-Base interactions energy: -426.135 where: short stacking energy: -159.563 Base-Backbone interact. energy: -0.587 local terms energy: -157.437043 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -28.227 flat angles C4'-P-C4' energy: -29.563 flat angles P-C4'-P energy: -25.207 tors. eta vs tors. theta energy: -49.767 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: 7 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -547.396843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.396843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.878217 (E_RNA) where: Base-Base interactions energy: -410.254 where: short stacking energy: -147.389 Base-Backbone interact. energy: -0.113 local terms energy: -137.511484 where: bonds (distance) C4'-P energy: -20.441 bonds (distance) P-C4' energy: -27.686 flat angles C4'-P-C4' energy: -30.237 flat angles P-C4'-P energy: -16.786 tors. eta vs tors. theta energy: -42.362 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -568.934469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.934469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.633697 (E_RNA) where: Base-Base interactions energy: -428.661 where: short stacking energy: -164.289 Base-Backbone interact. energy: -0.002 local terms energy: -141.026612 where: bonds (distance) C4'-P energy: -23.177 bonds (distance) P-C4' energy: -18.042 flat angles C4'-P-C4' energy: -28.839 flat angles P-C4'-P energy: -22.907 tors. eta vs tors. theta energy: -48.062 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -533.357307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.357307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.026860 (E_RNA) where: Base-Base interactions energy: -396.275 where: short stacking energy: -146.699 Base-Backbone interact. energy: -0.114 local terms energy: -137.637546 where: bonds (distance) C4'-P energy: -22.593 bonds (distance) P-C4' energy: -27.780 flat angles C4'-P-C4' energy: -27.038 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -37.599 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: 1 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -507.053388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.053388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.866765 (E_RNA) where: Base-Base interactions energy: -376.949 where: short stacking energy: -138.102 Base-Backbone interact. energy: 0.696 local terms energy: -132.963902 where: bonds (distance) C4'-P energy: -24.282 bonds (distance) P-C4' energy: -30.563 flat angles C4'-P-C4' energy: -23.392 flat angles P-C4'-P energy: -20.048 tors. eta vs tors. theta energy: -34.679 Dist. restrs. and SS energy: 1.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -513.496453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.496453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.423826 (E_RNA) where: Base-Base interactions energy: -374.187 where: short stacking energy: -138.277 Base-Backbone interact. energy: 0.347 local terms energy: -141.583769 where: bonds (distance) C4'-P energy: -20.177 bonds (distance) P-C4' energy: -28.882 flat angles C4'-P-C4' energy: -31.072 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -39.511 Dist. restrs. and SS energy: 1.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -508.704632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.704632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.550013 (E_RNA) where: Base-Base interactions energy: -377.857 where: short stacking energy: -137.072 Base-Backbone interact. energy: -0.143 local terms energy: -131.549572 where: bonds (distance) C4'-P energy: -21.250 bonds (distance) P-C4' energy: -22.904 flat angles C4'-P-C4' energy: -29.281 flat angles P-C4'-P energy: -16.883 tors. eta vs tors. theta energy: -41.231 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: 1, replica: 8 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -601.078761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.078761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.230364 (E_RNA) where: Base-Base interactions energy: -438.554 where: short stacking energy: -168.005 Base-Backbone interact. energy: -0.002 local terms energy: -162.674046 where: bonds (distance) C4'-P energy: -31.770 bonds (distance) P-C4' energy: -29.919 flat angles C4'-P-C4' energy: -29.465 flat angles P-C4'-P energy: -21.671 tors. eta vs tors. theta energy: -49.848 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -600.149607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.149607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.284679 (E_RNA) where: Base-Base interactions energy: -436.762 where: short stacking energy: -164.515 Base-Backbone interact. energy: -0.000 local terms energy: -163.522726 where: bonds (distance) C4'-P energy: -27.905 bonds (distance) P-C4' energy: -25.788 flat angles C4'-P-C4' energy: -33.116 flat angles P-C4'-P energy: -25.913 tors. eta vs tors. theta energy: -50.801 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -589.381365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.381365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.495729 (E_RNA) where: Base-Base interactions energy: -434.015 where: short stacking energy: -165.507 Base-Backbone interact. energy: -0.022 local terms energy: -158.778948 where: bonds (distance) C4'-P energy: -27.110 bonds (distance) P-C4' energy: -30.914 flat angles C4'-P-C4' energy: -30.615 flat angles P-C4'-P energy: -22.544 tors. eta vs tors. theta energy: -47.595 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.320 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -585.572251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.572251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.090401 (E_RNA) where: Base-Base interactions energy: -430.811 where: short stacking energy: -167.204 Base-Backbone interact. energy: -0.004 local terms energy: -155.275281 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -23.663 flat angles C4'-P-C4' energy: -32.176 flat angles P-C4'-P energy: -25.015 tors. eta vs tors. theta energy: -49.521 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -581.060166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.060166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.354467 (E_RNA) where: Base-Base interactions energy: -423.084 where: short stacking energy: -164.475 Base-Backbone interact. energy: -0.123 local terms energy: -158.147342 where: bonds (distance) C4'-P energy: -27.582 bonds (distance) P-C4' energy: -26.635 flat angles C4'-P-C4' energy: -29.789 flat angles P-C4'-P energy: -24.903 tors. eta vs tors. theta energy: -49.238 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: 374 Temperature: 1.150000 Total energy: -527.611542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.611542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.816399 (E_RNA) where: Base-Base interactions energy: -390.694 where: short stacking energy: -145.337 Base-Backbone interact. energy: 0.679 local terms energy: -138.801213 where: bonds (distance) C4'-P energy: -26.445 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -29.054 flat angles P-C4'-P energy: -14.290 tors. eta vs tors. theta energy: -41.218 Dist. restrs. and SS energy: 1.205 (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: 1 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -513.256784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.256784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.834924 (E_RNA) where: Base-Base interactions energy: -387.682 where: short stacking energy: -138.503 Base-Backbone interact. energy: 1.431 local terms energy: -130.583973 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -26.692 flat angles C4'-P-C4' energy: -22.230 flat angles P-C4'-P energy: -18.536 tors. eta vs tors. theta energy: -36.034 Dist. restrs. and SS energy: 3.578 (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: 6 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -532.128579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.128579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.430716 (E_RNA) where: Base-Base interactions energy: -390.633 where: short stacking energy: -145.639 Base-Backbone interact. energy: -0.014 local terms energy: -141.997182 where: bonds (distance) C4'-P energy: -24.766 bonds (distance) P-C4' energy: -29.095 flat angles C4'-P-C4' energy: -25.996 flat angles P-C4'-P energy: -22.580 tors. eta vs tors. theta energy: -39.561 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -517.497786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.497786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.247553 (E_RNA) where: Base-Base interactions energy: -398.067 where: short stacking energy: -150.732 Base-Backbone interact. energy: 0.762 local terms energy: -120.943031 where: bonds (distance) C4'-P energy: -17.389 bonds (distance) P-C4' energy: -22.239 flat angles C4'-P-C4' energy: -27.536 flat angles P-C4'-P energy: -11.599 tors. eta vs tors. theta energy: -42.181 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: 10, replica: 9 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -489.227460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.227460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.988834 (E_RNA) where: Base-Base interactions energy: -364.724 where: short stacking energy: -129.313 Base-Backbone interact. energy: -0.661 local terms energy: -128.603859 where: bonds (distance) C4'-P energy: -25.462 bonds (distance) P-C4' energy: -23.153 flat angles C4'-P-C4' energy: -21.009 flat angles P-C4'-P energy: -21.412 tors. eta vs tors. theta energy: -37.568 Dist. restrs. and SS energy: 4.761 (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: 8 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -602.343113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.343113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.950607 (E_RNA) where: Base-Base interactions energy: -440.535 where: short stacking energy: -170.092 Base-Backbone interact. energy: -0.001 local terms energy: -162.414081 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -29.004 flat angles C4'-P-C4' energy: -33.079 flat angles P-C4'-P energy: -26.272 tors. eta vs tors. theta energy: -50.978 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: 2, replica: 5 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -596.485357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.485357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.528198 (E_RNA) where: Base-Base interactions energy: -432.855 where: short stacking energy: -165.191 Base-Backbone interact. energy: -0.002 local terms energy: -163.671779 where: bonds (distance) C4'-P energy: -28.798 bonds (distance) P-C4' energy: -30.063 flat angles C4'-P-C4' energy: -29.083 flat angles P-C4'-P energy: -23.537 tors. eta vs tors. theta energy: -52.191 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: 3 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -587.337700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.337700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.886994 (E_RNA) where: Base-Base interactions energy: -429.872 where: short stacking energy: -164.556 Base-Backbone interact. energy: -0.002 local terms energy: -158.013186 where: bonds (distance) C4'-P energy: -22.903 bonds (distance) P-C4' energy: -30.763 flat angles C4'-P-C4' energy: -32.380 flat angles P-C4'-P energy: -22.501 tors. eta vs tors. theta energy: -49.466 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: 4 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -586.588881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.588881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.918695 (E_RNA) where: Base-Base interactions energy: -429.313 where: short stacking energy: -163.801 Base-Backbone interact. energy: -0.000 local terms energy: -157.605612 where: bonds (distance) C4'-P energy: -26.875 bonds (distance) P-C4' energy: -22.738 flat angles C4'-P-C4' energy: -33.829 flat angles P-C4'-P energy: -25.171 tors. eta vs tors. theta energy: -48.993 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -581.005756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.005756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.342183 (E_RNA) where: Base-Base interactions energy: -437.100 where: short stacking energy: -167.190 Base-Backbone interact. energy: -0.005 local terms energy: -144.237608 where: bonds (distance) C4'-P energy: -27.933 bonds (distance) P-C4' energy: -14.928 flat angles C4'-P-C4' energy: -32.501 flat angles P-C4'-P energy: -20.852 tors. eta vs tors. theta energy: -48.023 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: 1 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -511.430831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.430831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.602079 (E_RNA) where: Base-Base interactions energy: -378.630 where: short stacking energy: -136.186 Base-Backbone interact. energy: -0.049 local terms energy: -138.040797 where: bonds (distance) C4'-P energy: -23.549 bonds (distance) P-C4' energy: -27.173 flat angles C4'-P-C4' energy: -28.440 flat angles P-C4'-P energy: -20.013 tors. eta vs tors. theta energy: -38.865 Dist. restrs. and SS energy: 1.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.118 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -536.520899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.520899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.284795 (E_RNA) where: Base-Base interactions energy: -394.175 where: short stacking energy: -145.382 Base-Backbone interact. energy: -0.520 local terms energy: -142.589864 where: bonds (distance) C4'-P energy: -20.755 bonds (distance) P-C4' energy: -26.366 flat angles C4'-P-C4' energy: -30.617 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -41.728 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: 6 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -527.006786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.006786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.035748 (E_RNA) where: Base-Base interactions energy: -398.353 where: short stacking energy: -144.422 Base-Backbone interact. energy: -0.170 local terms energy: -130.533053 where: bonds (distance) C4'-P energy: -23.843 bonds (distance) P-C4' energy: -22.243 flat angles C4'-P-C4' energy: -28.546 flat angles P-C4'-P energy: -18.107 tors. eta vs tors. theta energy: -37.793 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.020 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -545.592275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.592275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.870465 (E_RNA) where: Base-Base interactions energy: -408.839 where: short stacking energy: -150.884 Base-Backbone interact. energy: 0.517 local terms energy: -137.548105 where: bonds (distance) C4'-P energy: -22.630 bonds (distance) P-C4' energy: -21.729 flat angles C4'-P-C4' energy: -28.805 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: -42.878 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: 10, replica: 9 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -487.653602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.653602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.553685 (E_RNA) where: Base-Base interactions energy: -361.781 where: short stacking energy: -133.394 Base-Backbone interact. energy: -0.294 local terms energy: -126.478925 where: bonds (distance) C4'-P energy: -25.930 bonds (distance) P-C4' energy: -25.026 flat angles C4'-P-C4' energy: -24.448 flat angles P-C4'-P energy: -14.241 tors. eta vs tors. theta energy: -36.834 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: 1, replica: 5 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -602.508653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.508653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.820134 (E_RNA) where: Base-Base interactions energy: -444.371 where: short stacking energy: -168.304 Base-Backbone interact. energy: -0.001 local terms energy: -158.448915 where: bonds (distance) C4'-P energy: -28.387 bonds (distance) P-C4' energy: -26.666 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -51.263 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: 376 Temperature: 0.950000 Total energy: -605.972700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.972700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.268562 (E_RNA) where: Base-Base interactions energy: -439.840 where: short stacking energy: -170.479 Base-Backbone interact. energy: -0.002 local terms energy: -166.426283 where: bonds (distance) C4'-P energy: -31.041 bonds (distance) P-C4' energy: -25.031 flat angles C4'-P-C4' energy: -33.189 flat angles P-C4'-P energy: -23.873 tors. eta vs tors. theta energy: -53.292 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -588.364463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.364463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.652640 (E_RNA) where: Base-Base interactions energy: -436.375 where: short stacking energy: -166.244 Base-Backbone interact. energy: -0.001 local terms energy: -153.283344 where: bonds (distance) C4'-P energy: -18.644 bonds (distance) P-C4' energy: -24.239 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -27.823 tors. eta vs tors. theta energy: -51.811 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.007 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -585.039670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.039670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.136590 (E_RNA) where: Base-Base interactions energy: -431.239 where: short stacking energy: -158.652 Base-Backbone interact. energy: -0.003 local terms energy: -153.894919 where: bonds (distance) C4'-P energy: -18.029 bonds (distance) P-C4' energy: -30.928 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -24.297 tors. eta vs tors. theta energy: -49.950 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: 1 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -541.300040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.300040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.890206 (E_RNA) where: Base-Base interactions energy: -403.058 where: short stacking energy: -148.505 Base-Backbone interact. energy: -0.188 local terms energy: -139.897136 where: bonds (distance) C4'-P energy: -20.207 bonds (distance) P-C4' energy: -29.297 flat angles C4'-P-C4' energy: -29.703 flat angles P-C4'-P energy: -21.624 tors. eta vs tors. theta energy: -39.066 Dist. restrs. and SS energy: 1.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -580.786639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.786639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.920210 (E_RNA) where: Base-Base interactions energy: -423.089 where: short stacking energy: -158.448 Base-Backbone interact. energy: -0.001 local terms energy: -157.830498 where: bonds (distance) C4'-P energy: -22.128 bonds (distance) P-C4' energy: -25.328 flat angles C4'-P-C4' energy: -34.091 flat angles P-C4'-P energy: -25.368 tors. eta vs tors. theta energy: -50.915 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -527.760115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.760115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.467403 (E_RNA) where: Base-Base interactions energy: -393.291 where: short stacking energy: -141.354 Base-Backbone interact. energy: 1.278 local terms energy: -137.454254 where: bonds (distance) C4'-P energy: -19.723 bonds (distance) P-C4' energy: -26.605 flat angles C4'-P-C4' energy: -29.970 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: -40.119 Dist. restrs. and SS energy: 1.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -536.481291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.481291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.074214 (E_RNA) where: Base-Base interactions energy: -399.018 where: short stacking energy: -139.701 Base-Backbone interact. energy: 4.300 local terms energy: -143.425268 where: bonds (distance) C4'-P energy: -30.102 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -29.853 flat angles P-C4'-P energy: -18.054 tors. eta vs tors. theta energy: -40.588 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.068 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -521.034058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.034058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.404775 (E_RNA) where: Base-Base interactions energy: -393.944 where: short stacking energy: -149.600 Base-Backbone interact. energy: 0.234 local terms energy: -127.694669 where: bonds (distance) C4'-P energy: -18.867 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -25.816 flat angles P-C4'-P energy: -13.073 tors. eta vs tors. theta energy: -42.359 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: 9 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -500.329602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.329602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.079107 (E_RNA) where: Base-Base interactions energy: -376.380 where: short stacking energy: -135.133 Base-Backbone interact. energy: 0.703 local terms energy: -125.402331 where: bonds (distance) C4'-P energy: -18.443 bonds (distance) P-C4' energy: -22.076 flat angles C4'-P-C4' energy: -28.620 flat angles P-C4'-P energy: -18.553 tors. eta vs tors. theta energy: -37.710 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: 1, replica: 5 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -604.242584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.242584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.389657 (E_RNA) where: Base-Base interactions energy: -441.226 where: short stacking energy: -164.525 Base-Backbone interact. energy: -0.158 local terms energy: -163.005565 where: bonds (distance) C4'-P energy: -31.253 bonds (distance) P-C4' energy: -24.542 flat angles C4'-P-C4' energy: -33.583 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -50.637 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -593.597150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.597150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.114822 (E_RNA) where: Base-Base interactions energy: -429.363 where: short stacking energy: -166.492 Base-Backbone interact. energy: -0.001 local terms energy: -164.751157 where: bonds (distance) C4'-P energy: -26.811 bonds (distance) P-C4' energy: -29.657 flat angles C4'-P-C4' energy: -32.834 flat angles P-C4'-P energy: -25.315 tors. eta vs tors. theta energy: -50.133 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: 3, replica: 3 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -587.445046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.445046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.104975 (E_RNA) where: Base-Base interactions energy: -429.332 where: short stacking energy: -165.806 Base-Backbone interact. energy: -0.002 local terms energy: -158.953149 where: bonds (distance) C4'-P energy: -28.616 bonds (distance) P-C4' energy: -22.212 flat angles C4'-P-C4' energy: -33.244 flat angles P-C4'-P energy: -24.820 tors. eta vs tors. theta energy: -50.061 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -585.069422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.069422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.654162 (E_RNA) where: Base-Base interactions energy: -426.842 where: short stacking energy: -165.569 Base-Backbone interact. energy: -0.212 local terms energy: -158.600916 where: bonds (distance) C4'-P energy: -24.468 bonds (distance) P-C4' energy: -30.491 flat angles C4'-P-C4' energy: -32.958 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: -51.122 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: 5, replica: 1 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -534.930332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.930332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.138055 (E_RNA) where: Base-Base interactions energy: -396.638 where: short stacking energy: -151.500 Base-Backbone interact. energy: -0.336 local terms energy: -139.164280 where: bonds (distance) C4'-P energy: -27.500 bonds (distance) P-C4' energy: -21.339 flat angles C4'-P-C4' energy: -29.853 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -38.112 Dist. restrs. and SS energy: 1.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -570.014779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.014779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.504602 (E_RNA) where: Base-Base interactions energy: -417.006 where: short stacking energy: -162.831 Base-Backbone interact. energy: -0.207 local terms energy: -154.082620 where: bonds (distance) C4'-P energy: -28.482 bonds (distance) P-C4' energy: -23.779 flat angles C4'-P-C4' energy: -29.905 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -50.587 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.790 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -535.688290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.688290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.237974 (E_RNA) where: Base-Base interactions energy: -393.748 where: short stacking energy: -146.216 Base-Backbone interact. energy: 0.070 local terms energy: -142.560596 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -23.568 flat angles C4'-P-C4' energy: -29.258 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: -39.810 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -510.590426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.590426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.203782 (E_RNA) where: Base-Base interactions energy: -375.081 where: short stacking energy: -138.958 Base-Backbone interact. energy: -0.594 local terms energy: -136.528293 where: bonds (distance) C4'-P energy: -23.890 bonds (distance) P-C4' energy: -21.512 flat angles C4'-P-C4' energy: -29.395 flat angles P-C4'-P energy: -19.542 tors. eta vs tors. theta energy: -42.190 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: 9, replica: 10 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -512.059483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.059483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.860072 (E_RNA) where: Base-Base interactions energy: -381.306 where: short stacking energy: -140.280 Base-Backbone interact. energy: -0.016 local terms energy: -131.537890 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -29.083 flat angles C4'-P-C4' energy: -27.937 flat angles P-C4'-P energy: -14.284 tors. eta vs tors. theta energy: -36.554 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -509.354329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.354329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.174562 (E_RNA) where: Base-Base interactions energy: -372.650 where: short stacking energy: -140.325 Base-Backbone interact. energy: 0.345 local terms energy: -137.868837 where: bonds (distance) C4'-P energy: -19.013 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -37.995 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: 1, replica: 8 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -598.894957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.894957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.172697 (E_RNA) where: Base-Base interactions energy: -436.665 where: short stacking energy: -166.794 Base-Backbone interact. energy: -0.017 local terms energy: -162.490741 where: bonds (distance) C4'-P energy: -28.876 bonds (distance) P-C4' energy: -27.773 flat angles C4'-P-C4' energy: -32.468 flat angles P-C4'-P energy: -24.727 tors. eta vs tors. theta energy: -48.647 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -608.186608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.186608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.492539 (E_RNA) where: Base-Base interactions energy: -442.392 where: short stacking energy: -162.409 Base-Backbone interact. energy: -0.455 local terms energy: -165.645429 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -24.499 flat angles C4'-P-C4' energy: -33.025 flat angles P-C4'-P energy: -28.352 tors. eta vs tors. theta energy: -52.934 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: 4 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -599.434036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.434036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.853802 (E_RNA) where: Base-Base interactions energy: -437.128 where: short stacking energy: -167.724 Base-Backbone interact. energy: -0.002 local terms energy: -162.724352 where: bonds (distance) C4'-P energy: -22.553 bonds (distance) P-C4' energy: -32.548 flat angles C4'-P-C4' energy: -29.791 flat angles P-C4'-P energy: -26.786 tors. eta vs tors. theta energy: -51.045 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: 3 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -582.874781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.874781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.956741 (E_RNA) where: Base-Base interactions energy: -433.237 where: short stacking energy: -162.446 Base-Backbone interact. energy: -0.211 local terms energy: -149.508201 where: bonds (distance) C4'-P energy: -26.399 bonds (distance) P-C4' energy: -22.457 flat angles C4'-P-C4' energy: -25.694 flat angles P-C4'-P energy: -25.125 tors. eta vs tors. theta energy: -49.833 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: 2 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -572.576508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.576508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.683714 (E_RNA) where: Base-Base interactions energy: -413.174 where: short stacking energy: -158.583 Base-Backbone interact. energy: -0.415 local terms energy: -159.094630 where: bonds (distance) C4'-P energy: -28.357 bonds (distance) P-C4' energy: -30.021 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -49.309 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: 1 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -530.485395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.485395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.464065 (E_RNA) where: Base-Base interactions energy: -389.712 where: short stacking energy: -144.564 Base-Backbone interact. energy: -0.399 local terms energy: -142.352532 where: bonds (distance) C4'-P energy: -19.220 bonds (distance) P-C4' energy: -25.108 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -25.547 tors. eta vs tors. theta energy: -40.830 Dist. restrs. and SS energy: 1.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -502.781591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.781591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.823216 (E_RNA) where: Base-Base interactions energy: -376.842 where: short stacking energy: -141.974 Base-Backbone interact. energy: -0.456 local terms energy: -128.525516 where: bonds (distance) C4'-P energy: -22.029 bonds (distance) P-C4' energy: -25.908 flat angles C4'-P-C4' energy: -32.461 flat angles P-C4'-P energy: -9.658 tors. eta vs tors. theta energy: -38.470 Dist. restrs. and SS energy: 3.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -513.442224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.442224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.355812 (E_RNA) where: Base-Base interactions energy: -385.329 where: short stacking energy: -144.236 Base-Backbone interact. energy: 3.412 local terms energy: -132.438669 where: bonds (distance) C4'-P energy: -26.093 bonds (distance) P-C4' energy: -23.678 flat angles C4'-P-C4' energy: -27.334 flat angles P-C4'-P energy: -15.599 tors. eta vs tors. theta energy: -39.735 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: 9 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -511.411411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.411411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.172582 (E_RNA) where: Base-Base interactions energy: -373.266 where: short stacking energy: -134.031 Base-Backbone interact. energy: -1.309 local terms energy: -137.597906 where: bonds (distance) C4'-P energy: -27.235 bonds (distance) P-C4' energy: -26.118 flat angles C4'-P-C4' energy: -29.334 flat angles P-C4'-P energy: -15.037 tors. eta vs tors. theta energy: -39.874 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -510.788198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.788198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.264994 (E_RNA) where: Base-Base interactions energy: -385.299 where: short stacking energy: -144.570 Base-Backbone interact. energy: 0.166 local terms energy: -127.132329 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -30.053 flat angles C4'-P-C4' energy: -21.384 flat angles P-C4'-P energy: -10.593 tors. eta vs tors. theta energy: -42.068 Dist. restrs. and SS energy: 1.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -605.428466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.428466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.831526 (E_RNA) where: Base-Base interactions energy: -433.089 where: short stacking energy: -163.281 Base-Backbone interact. energy: -0.000 local terms energy: -172.741966 where: bonds (distance) C4'-P energy: -31.807 bonds (distance) P-C4' energy: -30.231 flat angles C4'-P-C4' energy: -33.661 flat angles P-C4'-P energy: -27.139 tors. eta vs tors. theta energy: -49.905 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -594.883051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.883051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.225320 (E_RNA) where: Base-Base interactions energy: -441.637 where: short stacking energy: -167.695 Base-Backbone interact. energy: -0.002 local terms energy: -153.586552 where: bonds (distance) C4'-P energy: -19.217 bonds (distance) P-C4' energy: -21.930 flat angles C4'-P-C4' energy: -34.015 flat angles P-C4'-P energy: -26.837 tors. eta vs tors. theta energy: -51.587 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -604.506882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.506882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.823170 (E_RNA) where: Base-Base interactions energy: -433.489 where: short stacking energy: -167.178 Base-Backbone interact. energy: -0.008 local terms energy: -171.325892 where: bonds (distance) C4'-P energy: -32.766 bonds (distance) P-C4' energy: -31.309 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -24.125 tors. eta vs tors. theta energy: -52.234 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: 2 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -584.883359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.883359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.101107 (E_RNA) where: Base-Base interactions energy: -425.932 where: short stacking energy: -162.037 Base-Backbone interact. energy: -0.308 local terms energy: -158.860832 where: bonds (distance) C4'-P energy: -26.689 bonds (distance) P-C4' energy: -27.864 flat angles C4'-P-C4' energy: -29.967 flat angles P-C4'-P energy: -22.265 tors. eta vs tors. theta energy: -52.076 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: 3 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -578.146739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.146739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.261405 (E_RNA) where: Base-Base interactions energy: -424.221 where: short stacking energy: -162.924 Base-Backbone interact. energy: -0.004 local terms energy: -154.374969 where: bonds (distance) C4'-P energy: -20.531 bonds (distance) P-C4' energy: -23.388 flat angles C4'-P-C4' energy: -32.095 flat angles P-C4'-P energy: -28.318 tors. eta vs tors. theta energy: -50.043 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -522.623648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.623648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.200645 (E_RNA) where: Base-Base interactions energy: -390.092 where: short stacking energy: -142.740 Base-Backbone interact. energy: 0.994 local terms energy: -136.103033 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -31.068 flat angles C4'-P-C4' energy: -29.491 flat angles P-C4'-P energy: -16.758 tors. eta vs tors. theta energy: -36.443 Dist. restrs. and SS energy: 2.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -508.670034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.670034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.592494 (E_RNA) where: Base-Base interactions energy: -386.929 where: short stacking energy: -144.295 Base-Backbone interact. energy: 0.982 local terms energy: -126.486725 where: bonds (distance) C4'-P energy: -20.749 bonds (distance) P-C4' energy: -20.416 flat angles C4'-P-C4' energy: -26.433 flat angles P-C4'-P energy: -20.177 tors. eta vs tors. theta energy: -38.712 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.841 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -522.417209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.417209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.934341 (E_RNA) where: Base-Base interactions energy: -382.399 where: short stacking energy: -139.806 Base-Backbone interact. energy: 0.114 local terms energy: -140.649501 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -28.293 flat angles C4'-P-C4' energy: -27.143 flat angles P-C4'-P energy: -19.090 tors. eta vs tors. theta energy: -39.558 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -495.971931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.971931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.424556 (E_RNA) where: Base-Base interactions energy: -372.461 where: short stacking energy: -138.976 Base-Backbone interact. energy: -0.593 local terms energy: -128.370846 where: bonds (distance) C4'-P energy: -24.590 bonds (distance) P-C4' energy: -24.428 flat angles C4'-P-C4' energy: -29.597 flat angles P-C4'-P energy: -11.883 tors. eta vs tors. theta energy: -37.874 Dist. restrs. and SS energy: 5.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -527.607839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.607839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.871734 (E_RNA) where: Base-Base interactions energy: -404.969 where: short stacking energy: -150.335 Base-Backbone interact. energy: -0.817 local terms energy: -122.086312 where: bonds (distance) C4'-P energy: -16.547 bonds (distance) P-C4' energy: -28.352 flat angles C4'-P-C4' energy: -24.097 flat angles P-C4'-P energy: -14.744 tors. eta vs tors. theta energy: -38.346 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: 1, replica: 4 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -607.111733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.111733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.405601 (E_RNA) where: Base-Base interactions energy: -437.994 where: short stacking energy: -170.224 Base-Backbone interact. energy: -0.124 local terms energy: -169.287977 where: bonds (distance) C4'-P energy: -29.407 bonds (distance) P-C4' energy: -29.013 flat angles C4'-P-C4' energy: -34.294 flat angles P-C4'-P energy: -23.461 tors. eta vs tors. theta energy: -53.114 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -592.819846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.819846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.119572 (E_RNA) where: Base-Base interactions energy: -427.346 where: short stacking energy: -159.818 Base-Backbone interact. energy: -0.001 local terms energy: -165.773161 where: bonds (distance) C4'-P energy: -28.392 bonds (distance) P-C4' energy: -31.850 flat angles C4'-P-C4' energy: -33.254 flat angles P-C4'-P energy: -21.668 tors. eta vs tors. theta energy: -50.609 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: 2 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -589.213640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.213640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.323982 (E_RNA) where: Base-Base interactions energy: -434.937 where: short stacking energy: -165.658 Base-Backbone interact. energy: -0.009 local terms energy: -154.654719 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -22.564 flat angles C4'-P-C4' energy: -33.458 flat angles P-C4'-P energy: -24.193 tors. eta vs tors. theta energy: -49.476 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -588.295271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.295271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.408675 (E_RNA) where: Base-Base interactions energy: -436.052 where: short stacking energy: -164.712 Base-Backbone interact. energy: -0.006 local terms energy: -152.350423 where: bonds (distance) C4'-P energy: -24.938 bonds (distance) P-C4' energy: -21.387 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -24.519 tors. eta vs tors. theta energy: -50.011 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -567.887900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.887900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.404488 (E_RNA) where: Base-Base interactions energy: -427.159 where: short stacking energy: -165.258 Base-Backbone interact. energy: -0.001 local terms energy: -141.244937 where: bonds (distance) C4'-P energy: -19.515 bonds (distance) P-C4' energy: -25.160 flat angles C4'-P-C4' energy: -29.752 flat angles P-C4'-P energy: -19.008 tors. eta vs tors. theta energy: -47.810 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -529.438453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.438453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.029524 (E_RNA) where: Base-Base interactions energy: -387.769 where: short stacking energy: -146.382 Base-Backbone interact. energy: -0.055 local terms energy: -143.954623 where: bonds (distance) C4'-P energy: -29.156 bonds (distance) P-C4' energy: -29.567 flat angles C4'-P-C4' energy: -29.554 flat angles P-C4'-P energy: -17.317 tors. eta vs tors. theta energy: -38.361 Dist. restrs. and SS energy: 1.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.749 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -524.665527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.665527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.262505 (E_RNA) where: Base-Base interactions energy: -390.211 where: short stacking energy: -139.609 Base-Backbone interact. energy: 0.911 local terms energy: -135.962318 where: bonds (distance) C4'-P energy: -25.795 bonds (distance) P-C4' energy: -21.259 flat angles C4'-P-C4' energy: -26.048 flat angles P-C4'-P energy: -22.407 tors. eta vs tors. theta energy: -40.454 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -510.569799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.569799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.537475 (E_RNA) where: Base-Base interactions energy: -385.986 where: short stacking energy: -128.867 Base-Backbone interact. energy: -0.909 local terms energy: -125.288608 where: bonds (distance) C4'-P energy: -18.055 bonds (distance) P-C4' energy: -25.768 flat angles C4'-P-C4' energy: -28.659 flat angles P-C4'-P energy: -16.561 tors. eta vs tors. theta energy: -36.246 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.647 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -520.755922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.755922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.830102 (E_RNA) where: Base-Base interactions energy: -394.672 where: short stacking energy: -145.742 Base-Backbone interact. energy: -0.215 local terms energy: -126.943514 where: bonds (distance) C4'-P energy: -20.961 bonds (distance) P-C4' energy: -23.581 flat angles C4'-P-C4' energy: -23.704 flat angles P-C4'-P energy: -15.791 tors. eta vs tors. theta energy: -42.907 Dist. restrs. and SS energy: 1.074 (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: 9 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -490.782956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.782956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.885960 (E_RNA) where: Base-Base interactions energy: -360.695 where: short stacking energy: -135.165 Base-Backbone interact. energy: -1.418 local terms energy: -131.772471 where: bonds (distance) C4'-P energy: -19.636 bonds (distance) P-C4' energy: -27.286 flat angles C4'-P-C4' energy: -25.763 flat angles P-C4'-P energy: -22.233 tors. eta vs tors. theta energy: -36.855 Dist. restrs. and SS energy: 3.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -595.660509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.660509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.407067 (E_RNA) where: Base-Base interactions energy: -431.519 where: short stacking energy: -169.038 Base-Backbone interact. energy: -0.006 local terms energy: -166.929319 where: bonds (distance) C4'-P energy: -31.484 bonds (distance) P-C4' energy: -26.640 flat angles C4'-P-C4' energy: -31.445 flat angles P-C4'-P energy: -25.795 tors. eta vs tors. theta energy: -51.566 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.047 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -599.061561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.061561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.633408 (E_RNA) where: Base-Base interactions energy: -440.031 where: short stacking energy: -168.742 Base-Backbone interact. energy: -0.000 local terms energy: -159.601696 where: bonds (distance) C4'-P energy: -26.105 bonds (distance) P-C4' energy: -30.675 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -23.388 tors. eta vs tors. theta energy: -48.189 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -589.205833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.205833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.509792 (E_RNA) where: Base-Base interactions energy: -425.844 where: short stacking energy: -163.846 Base-Backbone interact. energy: -0.003 local terms energy: -163.662732 where: bonds (distance) C4'-P energy: -28.433 bonds (distance) P-C4' energy: -28.340 flat angles C4'-P-C4' energy: -30.800 flat angles P-C4'-P energy: -25.787 tors. eta vs tors. theta energy: -50.302 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -579.933685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.933685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.509336 (E_RNA) where: Base-Base interactions energy: -419.535 where: short stacking energy: -165.093 Base-Backbone interact. energy: -0.240 local terms energy: -160.734075 where: bonds (distance) C4'-P energy: -30.829 bonds (distance) P-C4' energy: -25.632 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -25.744 tors. eta vs tors. theta energy: -48.450 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: 5 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -578.009608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.009608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.361341 (E_RNA) where: Base-Base interactions energy: -427.027 where: short stacking energy: -161.655 Base-Backbone interact. energy: -0.058 local terms energy: -151.592306 where: bonds (distance) C4'-P energy: -28.123 bonds (distance) P-C4' energy: -25.159 flat angles C4'-P-C4' energy: -25.999 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -48.881 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -544.197471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.197471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.707793 (E_RNA) where: Base-Base interactions energy: -403.558 where: short stacking energy: -146.730 Base-Backbone interact. energy: 1.105 local terms energy: -142.255074 where: bonds (distance) C4'-P energy: -23.249 bonds (distance) P-C4' energy: -30.834 flat angles C4'-P-C4' energy: -27.462 flat angles P-C4'-P energy: -19.068 tors. eta vs tors. theta energy: -41.642 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: 1 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -529.089108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.089108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.079749 (E_RNA) where: Base-Base interactions energy: -391.780 where: short stacking energy: -150.226 Base-Backbone interact. energy: -0.034 local terms energy: -141.645207 where: bonds (distance) C4'-P energy: -24.518 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -31.467 flat angles P-C4'-P energy: -22.660 tors. eta vs tors. theta energy: -37.595 Dist. restrs. and SS energy: 2.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.379 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -527.624586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.624586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.000423 (E_RNA) where: Base-Base interactions energy: -391.821 where: short stacking energy: -147.808 Base-Backbone interact. energy: -0.006 local terms energy: -136.173265 where: bonds (distance) C4'-P energy: -20.332 bonds (distance) P-C4' energy: -22.907 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: -41.861 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -492.074864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.074864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.651597 (E_RNA) where: Base-Base interactions energy: -365.072 where: short stacking energy: -135.541 Base-Backbone interact. energy: 0.330 local terms energy: -128.908705 where: bonds (distance) C4'-P energy: -23.186 bonds (distance) P-C4' energy: -22.732 flat angles C4'-P-C4' energy: -26.941 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: -34.606 Dist. restrs. and SS energy: 1.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -482.864242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.864242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.694923 (E_RNA) where: Base-Base interactions energy: -361.395 where: short stacking energy: -125.131 Base-Backbone interact. energy: 3.714 local terms energy: -128.013636 where: bonds (distance) C4'-P energy: -20.261 bonds (distance) P-C4' energy: -17.890 flat angles C4'-P-C4' energy: -27.630 flat angles P-C4'-P energy: -22.306 tors. eta vs tors. theta energy: -39.927 Dist. restrs. and SS energy: 2.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -600.147345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.147345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.534168 (E_RNA) where: Base-Base interactions energy: -434.139 where: short stacking energy: -165.489 Base-Backbone interact. energy: -0.004 local terms energy: -166.588669 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -33.372 flat angles C4'-P-C4' energy: -31.996 flat angles P-C4'-P energy: -24.904 tors. eta vs tors. theta energy: -50.454 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -600.146235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.146235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.801384 (E_RNA) where: Base-Base interactions energy: -431.674 where: short stacking energy: -167.248 Base-Backbone interact. energy: -0.002 local terms energy: -170.420384 where: bonds (distance) C4'-P energy: -31.346 bonds (distance) P-C4' energy: -26.867 flat angles C4'-P-C4' energy: -33.190 flat angles P-C4'-P energy: -26.817 tors. eta vs tors. theta energy: -52.201 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.294 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -586.801199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.801199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.001126 (E_RNA) where: Base-Base interactions energy: -430.337 where: short stacking energy: -159.490 Base-Backbone interact. energy: 1.269 local terms energy: -158.239141 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -29.412 flat angles C4'-P-C4' energy: -31.897 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -48.903 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -580.107579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.107579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.430435 (E_RNA) where: Base-Base interactions energy: -425.489 where: short stacking energy: -156.883 Base-Backbone interact. energy: -0.000 local terms energy: -154.941347 where: bonds (distance) C4'-P energy: -21.404 bonds (distance) P-C4' energy: -23.256 flat angles C4'-P-C4' energy: -35.828 flat angles P-C4'-P energy: -25.035 tors. eta vs tors. theta energy: -49.419 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: 5 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -577.892215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.892215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.449477 (E_RNA) where: Base-Base interactions energy: -427.823 where: short stacking energy: -166.170 Base-Backbone interact. energy: -0.217 local terms energy: -150.409524 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -26.099 flat angles C4'-P-C4' energy: -28.019 flat angles P-C4'-P energy: -21.422 tors. eta vs tors. theta energy: -47.997 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: 6 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -545.706057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.706057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.470294 (E_RNA) where: Base-Base interactions energy: -404.621 where: short stacking energy: -147.891 Base-Backbone interact. energy: 0.137 local terms energy: -141.986755 where: bonds (distance) C4'-P energy: -19.405 bonds (distance) P-C4' energy: -31.424 flat angles C4'-P-C4' energy: -25.725 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: -43.218 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: 10 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -543.064535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.064535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.319845 (E_RNA) where: Base-Base interactions energy: -407.585 where: short stacking energy: -150.108 Base-Backbone interact. energy: 0.838 local terms energy: -136.573273 where: bonds (distance) C4'-P energy: -22.230 bonds (distance) P-C4' energy: -25.148 flat angles C4'-P-C4' energy: -28.299 flat angles P-C4'-P energy: -18.322 tors. eta vs tors. theta energy: -42.574 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: 1 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -500.841548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.841548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.571106 (E_RNA) where: Base-Base interactions energy: -384.329 where: short stacking energy: -146.112 Base-Backbone interact. energy: -0.503 local terms energy: -118.577092 where: bonds (distance) C4'-P energy: -22.117 bonds (distance) P-C4' energy: -20.629 flat angles C4'-P-C4' energy: -23.624 flat angles P-C4'-P energy: -15.060 tors. eta vs tors. theta energy: -37.147 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.838 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -503.096886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.096886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.842722 (E_RNA) where: Base-Base interactions energy: -384.658 where: short stacking energy: -143.754 Base-Backbone interact. energy: 0.794 local terms energy: -122.979561 where: bonds (distance) C4'-P energy: -18.177 bonds (distance) P-C4' energy: -22.663 flat angles C4'-P-C4' energy: -26.234 flat angles P-C4'-P energy: -17.147 tors. eta vs tors. theta energy: -38.759 Dist. restrs. and SS energy: 3.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -477.289689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.289689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.907225 (E_RNA) where: Base-Base interactions energy: -355.922 where: short stacking energy: -135.295 Base-Backbone interact. energy: -0.331 local terms energy: -123.654380 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -23.743 flat angles C4'-P-C4' energy: -23.006 flat angles P-C4'-P energy: -15.189 tors. eta vs tors. theta energy: -36.800 Dist. restrs. and SS energy: 2.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -600.353401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.353401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.448169 (E_RNA) where: Base-Base interactions energy: -437.130 where: short stacking energy: -159.654 Base-Backbone interact. energy: -0.019 local terms energy: -163.577898 where: bonds (distance) C4'-P energy: -31.862 bonds (distance) P-C4' energy: -29.864 flat angles C4'-P-C4' energy: -32.210 flat angles P-C4'-P energy: -19.605 tors. eta vs tors. theta energy: -50.038 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -594.683313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.683313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.864284 (E_RNA) where: Base-Base interactions energy: -432.576 where: short stacking energy: -160.812 Base-Backbone interact. energy: -0.001 local terms energy: -163.175801 where: bonds (distance) C4'-P energy: -27.949 bonds (distance) P-C4' energy: -31.239 flat angles C4'-P-C4' energy: -32.715 flat angles P-C4'-P energy: -23.798 tors. eta vs tors. theta energy: -47.474 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.889 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -580.316578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.316578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.903450 (E_RNA) where: Base-Base interactions energy: -428.970 where: short stacking energy: -163.088 Base-Backbone interact. energy: -0.005 local terms energy: -152.381837 where: bonds (distance) C4'-P energy: -28.934 bonds (distance) P-C4' energy: -25.301 flat angles C4'-P-C4' energy: -28.332 flat angles P-C4'-P energy: -23.722 tors. eta vs tors. theta energy: -46.093 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.454 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -597.031124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.031124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.214116 (E_RNA) where: Base-Base interactions energy: -430.112 where: short stacking energy: -164.225 Base-Backbone interact. energy: -0.122 local terms energy: -166.980102 where: bonds (distance) C4'-P energy: -26.006 bonds (distance) P-C4' energy: -31.003 flat angles C4'-P-C4' energy: -34.277 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -51.864 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: 8 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -575.164484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.164484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.519451 (E_RNA) where: Base-Base interactions energy: -424.384 where: short stacking energy: -161.004 Base-Backbone interact. energy: -0.000 local terms energy: -151.134946 where: bonds (distance) C4'-P energy: -14.852 bonds (distance) P-C4' energy: -32.958 flat angles C4'-P-C4' energy: -30.195 flat angles P-C4'-P energy: -22.458 tors. eta vs tors. theta energy: -50.673 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: 10 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -537.476351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.476351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.747831 (E_RNA) where: Base-Base interactions energy: -394.511 where: short stacking energy: -151.043 Base-Backbone interact. energy: -0.217 local terms energy: -143.019320 where: bonds (distance) C4'-P energy: -24.486 bonds (distance) P-C4' energy: -21.575 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -20.788 tors. eta vs tors. theta energy: -44.606 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: 6 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -538.677383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.677383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.237639 (E_RNA) where: Base-Base interactions energy: -401.330 where: short stacking energy: -151.293 Base-Backbone interact. energy: 0.379 local terms energy: -138.286546 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -29.840 flat angles P-C4'-P energy: -19.815 tors. eta vs tors. theta energy: -41.129 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -513.425254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.425254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.538986 (E_RNA) where: Base-Base interactions energy: -387.824 where: short stacking energy: -142.963 Base-Backbone interact. energy: -1.139 local terms energy: -129.575300 where: bonds (distance) C4'-P energy: -19.966 bonds (distance) P-C4' energy: -22.976 flat angles C4'-P-C4' energy: -28.879 flat angles P-C4'-P energy: -20.055 tors. eta vs tors. theta energy: -37.699 Dist. restrs. and SS energy: 5.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -509.362023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.362023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.445559 (E_RNA) where: Base-Base interactions energy: -377.354 where: short stacking energy: -140.695 Base-Backbone interact. energy: -1.691 local terms energy: -132.399678 where: bonds (distance) C4'-P energy: -24.075 bonds (distance) P-C4' energy: -26.644 flat angles C4'-P-C4' energy: -26.088 flat angles P-C4'-P energy: -17.806 tors. eta vs tors. theta energy: -37.787 Dist. restrs. and SS energy: 2.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -496.973371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.973371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.822061 (E_RNA) where: Base-Base interactions energy: -371.854 where: short stacking energy: -136.046 Base-Backbone interact. energy: -0.610 local terms energy: -128.358094 where: bonds (distance) C4'-P energy: -26.653 bonds (distance) P-C4' energy: -26.023 flat angles C4'-P-C4' energy: -24.049 flat angles P-C4'-P energy: -16.711 tors. eta vs tors. theta energy: -34.923 Dist. restrs. and SS energy: 3.849 (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: 384 Temperature: 0.900000 Total energy: -603.622265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.622265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.851229 (E_RNA) where: Base-Base interactions energy: -430.941 where: short stacking energy: -160.459 Base-Backbone interact. energy: -0.648 local terms energy: -172.262078 where: bonds (distance) C4'-P energy: -28.100 bonds (distance) P-C4' energy: -32.014 flat angles C4'-P-C4' energy: -33.151 flat angles P-C4'-P energy: -28.244 tors. eta vs tors. theta energy: -50.754 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: 2 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -597.115151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.115151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.251832 (E_RNA) where: Base-Base interactions energy: -431.085 where: short stacking energy: -164.261 Base-Backbone interact. energy: -0.636 local terms energy: -165.531152 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -32.902 flat angles C4'-P-C4' energy: -33.899 flat angles P-C4'-P energy: -27.555 tors. eta vs tors. theta energy: -49.395 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -590.089527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.089527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.171611 (E_RNA) where: Base-Base interactions energy: -434.251 where: short stacking energy: -167.071 Base-Backbone interact. energy: -0.002 local terms energy: -155.919456 where: bonds (distance) C4'-P energy: -22.701 bonds (distance) P-C4' energy: -26.393 flat angles C4'-P-C4' energy: -31.867 flat angles P-C4'-P energy: -27.261 tors. eta vs tors. theta energy: -47.697 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: 3 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -580.556208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.556208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.809496 (E_RNA) where: Base-Base interactions energy: -431.778 where: short stacking energy: -162.193 Base-Backbone interact. energy: -0.321 local terms energy: -149.501749 where: bonds (distance) C4'-P energy: -22.035 bonds (distance) P-C4' energy: -25.506 flat angles C4'-P-C4' energy: -27.963 flat angles P-C4'-P energy: -24.965 tors. eta vs tors. theta energy: -49.034 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.792 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -585.537803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.537803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.650725 (E_RNA) where: Base-Base interactions energy: -416.963 where: short stacking energy: -156.668 Base-Backbone interact. energy: -0.000 local terms energy: -168.687297 where: bonds (distance) C4'-P energy: -31.194 bonds (distance) P-C4' energy: -28.561 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -25.735 tors. eta vs tors. theta energy: -51.324 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -539.266614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.266614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.380311 (E_RNA) where: Base-Base interactions energy: -398.057 where: short stacking energy: -142.024 Base-Backbone interact. energy: -0.041 local terms energy: -142.283125 where: bonds (distance) C4'-P energy: -28.222 bonds (distance) P-C4' energy: -29.459 flat angles C4'-P-C4' energy: -21.744 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -39.700 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -524.242892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.242892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.997246 (E_RNA) where: Base-Base interactions energy: -396.511 where: short stacking energy: -152.120 Base-Backbone interact. energy: -0.287 local terms energy: -132.081947 where: bonds (distance) C4'-P energy: -25.785 bonds (distance) P-C4' energy: -24.982 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -13.364 tors. eta vs tors. theta energy: -38.110 Dist. restrs. and SS energy: 2.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.882 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -505.071197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.071197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.938599 (E_RNA) where: Base-Base interactions energy: -382.387 where: short stacking energy: -139.365 Base-Backbone interact. energy: 0.911 local terms energy: -124.462663 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -17.244 flat angles C4'-P-C4' energy: -28.874 flat angles P-C4'-P energy: -13.188 tors. eta vs tors. theta energy: -39.998 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -485.436264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.436264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.620526 (E_RNA) where: Base-Base interactions energy: -373.306 where: short stacking energy: -138.507 Base-Backbone interact. energy: 1.362 local terms energy: -115.677095 where: bonds (distance) C4'-P energy: -21.897 bonds (distance) P-C4' energy: -18.861 flat angles C4'-P-C4' energy: -24.666 flat angles P-C4'-P energy: -16.512 tors. eta vs tors. theta energy: -33.741 Dist. restrs. and SS energy: 2.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -488.328426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.328426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.076199 (E_RNA) where: Base-Base interactions energy: -353.727 where: short stacking energy: -128.614 Base-Backbone interact. energy: -0.003 local terms energy: -136.346079 where: bonds (distance) C4'-P energy: -23.195 bonds (distance) P-C4' energy: -27.458 flat angles C4'-P-C4' energy: -27.922 flat angles P-C4'-P energy: -21.005 tors. eta vs tors. theta energy: -36.765 Dist. restrs. and SS energy: 1.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -600.792901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.792901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.899070 (E_RNA) where: Base-Base interactions energy: -438.437 where: short stacking energy: -172.130 Base-Backbone interact. energy: -0.003 local terms energy: -162.458664 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -30.324 flat angles C4'-P-C4' energy: -32.611 flat angles P-C4'-P energy: -25.673 tors. eta vs tors. theta energy: -51.488 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: 2 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -595.546805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.546805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.143354 (E_RNA) where: Base-Base interactions energy: -431.454 where: short stacking energy: -166.443 Base-Backbone interact. energy: -0.001 local terms energy: -164.888836 where: bonds (distance) C4'-P energy: -27.211 bonds (distance) P-C4' energy: -29.809 flat angles C4'-P-C4' energy: -32.705 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: -51.446 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -595.580164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.580164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.875621 (E_RNA) where: Base-Base interactions energy: -428.508 where: short stacking energy: -165.941 Base-Backbone interact. energy: -0.123 local terms energy: -167.245137 where: bonds (distance) C4'-P energy: -31.582 bonds (distance) P-C4' energy: -30.543 flat angles C4'-P-C4' energy: -32.134 flat angles P-C4'-P energy: -25.160 tors. eta vs tors. theta energy: -47.826 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: 8 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -585.072434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.072434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.285991 (E_RNA) where: Base-Base interactions energy: -426.620 where: short stacking energy: -159.765 Base-Backbone interact. energy: -0.041 local terms energy: -158.624965 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -29.711 flat angles C4'-P-C4' energy: -31.951 flat angles P-C4'-P energy: -25.326 tors. eta vs tors. theta energy: -47.302 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -574.517758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.517758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.102747 (E_RNA) where: Base-Base interactions energy: -424.522 where: short stacking energy: -162.965 Base-Backbone interact. energy: -0.005 local terms energy: -150.576018 where: bonds (distance) C4'-P energy: -23.911 bonds (distance) P-C4' energy: -22.213 flat angles C4'-P-C4' energy: -31.449 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: -51.378 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: 6, replica: 10 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -530.051744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.051744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.546168 (E_RNA) where: Base-Base interactions energy: -397.031 where: short stacking energy: -151.754 Base-Backbone interact. energy: -0.003 local terms energy: -133.511924 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -25.914 flat angles P-C4'-P energy: -13.540 tors. eta vs tors. theta energy: -43.350 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -532.438892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.438892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.888912 (E_RNA) where: Base-Base interactions energy: -399.747 where: short stacking energy: -146.650 Base-Backbone interact. energy: 1.120 local terms energy: -135.261804 where: bonds (distance) C4'-P energy: -23.151 bonds (distance) P-C4' energy: -25.839 flat angles C4'-P-C4' energy: -28.199 flat angles P-C4'-P energy: -17.845 tors. eta vs tors. theta energy: -40.227 Dist. restrs. and SS energy: 1.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -504.545172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.545172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.448941 (E_RNA) where: Base-Base interactions energy: -374.228 where: short stacking energy: -137.069 Base-Backbone interact. energy: -0.234 local terms energy: -132.111953 where: bonds (distance) C4'-P energy: -16.609 bonds (distance) P-C4' energy: -29.971 flat angles C4'-P-C4' energy: -26.847 flat angles P-C4'-P energy: -18.480 tors. eta vs tors. theta energy: -40.205 Dist. restrs. and SS energy: 1.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -500.555842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.555842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.079264 (E_RNA) where: Base-Base interactions energy: -380.993 where: short stacking energy: -142.313 Base-Backbone interact. energy: 0.359 local terms energy: -124.445021 where: bonds (distance) C4'-P energy: -24.099 bonds (distance) P-C4' energy: -26.009 flat angles C4'-P-C4' energy: -23.792 flat angles P-C4'-P energy: -13.033 tors. eta vs tors. theta energy: -37.512 Dist. restrs. and SS energy: 4.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -475.786099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.786099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.523236 (E_RNA) where: Base-Base interactions energy: -366.394 where: short stacking energy: -133.957 Base-Backbone interact. energy: 1.783 local terms energy: -112.911927 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -16.021 flat angles C4'-P-C4' energy: -26.506 flat angles P-C4'-P energy: -13.171 tors. eta vs tors. theta energy: -33.870 Dist. restrs. and SS energy: 1.737 (S_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: 386 Temperature: 0.900000 Total energy: -601.949801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.949801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.999224 (E_RNA) where: Base-Base interactions energy: -430.325 where: short stacking energy: -162.795 Base-Backbone interact. energy: -0.293 local terms energy: -171.381376 where: bonds (distance) C4'-P energy: -31.927 bonds (distance) P-C4' energy: -30.607 flat angles C4'-P-C4' energy: -33.324 flat angles P-C4'-P energy: -25.548 tors. eta vs tors. theta energy: -49.976 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: 2, replica: 2 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -601.989835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.989835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.207419 (E_RNA) where: Base-Base interactions energy: -432.649 where: short stacking energy: -167.990 Base-Backbone interact. energy: -0.000 local terms energy: -169.558513 where: bonds (distance) C4'-P energy: -29.241 bonds (distance) P-C4' energy: -27.845 flat angles C4'-P-C4' energy: -33.611 flat angles P-C4'-P energy: -26.718 tors. eta vs tors. theta energy: -52.144 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: 8 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -591.184562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.184562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.564196 (E_RNA) where: Base-Base interactions energy: -431.727 where: short stacking energy: -160.859 Base-Backbone interact. energy: -0.576 local terms energy: -159.260999 where: bonds (distance) C4'-P energy: -28.556 bonds (distance) P-C4' energy: -28.090 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -24.456 tors. eta vs tors. theta energy: -48.636 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -586.315928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.315928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.734522 (E_RNA) where: Base-Base interactions energy: -427.256 where: short stacking energy: -165.594 Base-Backbone interact. energy: -0.007 local terms energy: -159.599513 where: bonds (distance) C4'-P energy: -23.914 bonds (distance) P-C4' energy: -26.304 flat angles C4'-P-C4' energy: -33.136 flat angles P-C4'-P energy: -25.045 tors. eta vs tors. theta energy: -51.200 Dist. restrs. and SS energy: 0.419 (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: 3 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -578.163401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.163401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.477885 (E_RNA) where: Base-Base interactions energy: -421.434 where: short stacking energy: -161.407 Base-Backbone interact. energy: -0.280 local terms energy: -156.764250 where: bonds (distance) C4'-P energy: -20.643 bonds (distance) P-C4' energy: -27.578 flat angles C4'-P-C4' energy: -32.148 flat angles P-C4'-P energy: -25.773 tors. eta vs tors. theta energy: -50.621 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: 10 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -547.430026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.430026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.871924 (E_RNA) where: Base-Base interactions energy: -407.667 where: short stacking energy: -153.940 Base-Backbone interact. energy: -0.123 local terms energy: -140.082108 where: bonds (distance) C4'-P energy: -22.454 bonds (distance) P-C4' energy: -22.986 flat angles C4'-P-C4' energy: -28.488 flat angles P-C4'-P energy: -17.166 tors. eta vs tors. theta energy: -48.988 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -538.337704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.337704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.214700 (E_RNA) where: Base-Base interactions energy: -393.694 where: short stacking energy: -141.203 Base-Backbone interact. energy: -1.040 local terms energy: -144.747064 where: bonds (distance) C4'-P energy: -20.729 bonds (distance) P-C4' energy: -28.818 flat angles C4'-P-C4' energy: -32.954 flat angles P-C4'-P energy: -21.056 tors. eta vs tors. theta energy: -41.190 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -497.394343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.394343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.196467 (E_RNA) where: Base-Base interactions energy: -368.118 where: short stacking energy: -143.143 Base-Backbone interact. energy: -0.084 local terms energy: -131.994379 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -24.837 flat angles C4'-P-C4' energy: -28.681 flat angles P-C4'-P energy: -14.721 tors. eta vs tors. theta energy: -38.089 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: 9, replica: 9 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -480.409797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.409797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.047104 (E_RNA) where: Base-Base interactions energy: -363.738 where: short stacking energy: -130.399 Base-Backbone interact. energy: 0.835 local terms energy: -118.144235 where: bonds (distance) C4'-P energy: -19.864 bonds (distance) P-C4' energy: -23.723 flat angles C4'-P-C4' energy: -21.867 flat angles P-C4'-P energy: -16.172 tors. eta vs tors. theta energy: -36.518 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -513.319447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.319447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.263307 (E_RNA) where: Base-Base interactions energy: -385.209 where: short stacking energy: -148.129 Base-Backbone interact. energy: -0.512 local terms energy: -129.541711 where: bonds (distance) C4'-P energy: -23.279 bonds (distance) P-C4' energy: -19.323 flat angles C4'-P-C4' energy: -29.913 flat angles P-C4'-P energy: -17.341 tors. eta vs tors. theta energy: -39.686 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: 1, replica: 4 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -620.740364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.740364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.308354 (E_RNA) where: Base-Base interactions energy: -449.995 where: short stacking energy: -173.512 Base-Backbone interact. energy: -0.001 local terms energy: -171.312993 where: bonds (distance) C4'-P energy: -30.240 bonds (distance) P-C4' energy: -31.366 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -26.559 tors. eta vs tors. theta energy: -51.253 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -593.929237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.929237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.110101 (E_RNA) where: Base-Base interactions energy: -437.980 where: short stacking energy: -167.989 Base-Backbone interact. energy: -0.011 local terms energy: -156.842637 where: bonds (distance) C4'-P energy: -29.248 bonds (distance) P-C4' energy: -22.735 flat angles C4'-P-C4' energy: -31.199 flat angles P-C4'-P energy: -22.580 tors. eta vs tors. theta energy: -51.080 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.724 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -586.468742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.468742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.821986 (E_RNA) where: Base-Base interactions energy: -429.729 where: short stacking energy: -163.195 Base-Backbone interact. energy: -0.002 local terms energy: -157.090806 where: bonds (distance) C4'-P energy: -28.739 bonds (distance) P-C4' energy: -24.529 flat angles C4'-P-C4' energy: -31.140 flat angles P-C4'-P energy: -23.247 tors. eta vs tors. theta energy: -49.435 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -587.290173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.290173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.428259 (E_RNA) where: Base-Base interactions energy: -432.890 where: short stacking energy: -162.123 Base-Backbone interact. energy: -0.001 local terms energy: -154.638287 where: bonds (distance) C4'-P energy: -30.815 bonds (distance) P-C4' energy: -26.078 flat angles C4'-P-C4' energy: -27.368 flat angles P-C4'-P energy: -20.622 tors. eta vs tors. theta energy: -49.756 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -576.960316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.960316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.054298 (E_RNA) where: Base-Base interactions energy: -418.811 where: short stacking energy: -158.222 Base-Backbone interact. energy: -0.001 local terms energy: -158.242299 where: bonds (distance) C4'-P energy: -20.506 bonds (distance) P-C4' energy: -31.075 flat angles C4'-P-C4' energy: -30.254 flat angles P-C4'-P energy: -25.511 tors. eta vs tors. theta energy: -50.896 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: 6, replica: 7 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -545.128700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.128700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.683850 (E_RNA) where: Base-Base interactions energy: -409.566 where: short stacking energy: -157.414 Base-Backbone interact. energy: 0.913 local terms energy: -137.030884 where: bonds (distance) C4'-P energy: -26.242 bonds (distance) P-C4' energy: -27.311 flat angles C4'-P-C4' energy: -28.639 flat angles P-C4'-P energy: -13.678 tors. eta vs tors. theta energy: -41.160 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -559.244382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.244382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.672885 (E_RNA) where: Base-Base interactions energy: -414.639 where: short stacking energy: -149.082 Base-Backbone interact. energy: -0.140 local terms energy: -144.894104 where: bonds (distance) C4'-P energy: -25.769 bonds (distance) P-C4' energy: -18.604 flat angles C4'-P-C4' energy: -30.864 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -49.500 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: 387 Temperature: 1.250000 Total energy: -500.515414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.515414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.308362 (E_RNA) where: Base-Base interactions energy: -370.601 where: short stacking energy: -128.679 Base-Backbone interact. energy: 1.946 local terms energy: -132.653992 where: bonds (distance) C4'-P energy: -25.505 bonds (distance) P-C4' energy: -30.243 flat angles C4'-P-C4' energy: -27.000 flat angles P-C4'-P energy: -14.854 tors. eta vs tors. theta energy: -35.052 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -485.415249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.415249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.282138 (E_RNA) where: Base-Base interactions energy: -362.024 where: short stacking energy: -124.356 Base-Backbone interact. energy: 0.888 local terms energy: -126.145981 where: bonds (distance) C4'-P energy: -25.525 bonds (distance) P-C4' energy: -17.689 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -18.163 tors. eta vs tors. theta energy: -33.787 Dist. restrs. and SS energy: 1.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -499.471307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.471307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.115477 (E_RNA) where: Base-Base interactions energy: -374.394 where: short stacking energy: -142.238 Base-Backbone interact. energy: -0.013 local terms energy: -125.708982 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -19.112 flat angles C4'-P-C4' energy: -25.045 flat angles P-C4'-P energy: -17.190 tors. eta vs tors. theta energy: -40.072 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: 2 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -599.414399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.414399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.525501 (E_RNA) where: Base-Base interactions energy: -427.417 where: short stacking energy: -155.649 Base-Backbone interact. energy: -0.002 local terms energy: -172.551535 where: bonds (distance) C4'-P energy: -32.557 bonds (distance) P-C4' energy: -31.825 flat angles C4'-P-C4' energy: -33.073 flat angles P-C4'-P energy: -26.418 tors. eta vs tors. theta energy: -48.679 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.445 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -597.529693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.529693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.698097 (E_RNA) where: Base-Base interactions energy: -425.137 where: short stacking energy: -163.537 Base-Backbone interact. energy: -0.001 local terms energy: -172.560787 where: bonds (distance) C4'-P energy: -28.740 bonds (distance) P-C4' energy: -33.807 flat angles C4'-P-C4' energy: -33.724 flat angles P-C4'-P energy: -24.508 tors. eta vs tors. theta energy: -51.782 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: 388 Temperature: 1.000000 Total energy: -593.088004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.088004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.344864 (E_RNA) where: Base-Base interactions energy: -435.463 where: short stacking energy: -165.274 Base-Backbone interact. energy: -0.006 local terms energy: -157.875754 where: bonds (distance) C4'-P energy: -29.568 bonds (distance) P-C4' energy: -25.500 flat angles C4'-P-C4' energy: -32.817 flat angles P-C4'-P energy: -21.733 tors. eta vs tors. theta energy: -48.257 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: 5 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -579.699034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.699034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.841091 (E_RNA) where: Base-Base interactions energy: -425.745 where: short stacking energy: -161.672 Base-Backbone interact. energy: -0.084 local terms energy: -154.011582 where: bonds (distance) C4'-P energy: -22.936 bonds (distance) P-C4' energy: -26.646 flat angles C4'-P-C4' energy: -32.264 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: -51.195 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -585.168798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.168798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.289553 (E_RNA) where: Base-Base interactions energy: -435.023 where: short stacking energy: -167.473 Base-Backbone interact. energy: -0.041 local terms energy: -150.225855 where: bonds (distance) C4'-P energy: -21.986 bonds (distance) P-C4' energy: -28.812 flat angles C4'-P-C4' energy: -31.368 flat angles P-C4'-P energy: -17.788 tors. eta vs tors. theta energy: -50.272 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: 7 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -537.802864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.802864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.545051 (E_RNA) where: Base-Base interactions energy: -407.436 where: short stacking energy: -144.693 Base-Backbone interact. energy: 0.143 local terms energy: -133.862289 where: bonds (distance) C4'-P energy: -19.386 bonds (distance) P-C4' energy: -23.826 flat angles C4'-P-C4' energy: -27.782 flat angles P-C4'-P energy: -19.717 tors. eta vs tors. theta energy: -43.151 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.610 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -552.417878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.417878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.174847 (E_RNA) where: Base-Base interactions energy: -408.320 where: short stacking energy: -156.915 Base-Backbone interact. energy: -0.002 local terms energy: -144.852861 where: bonds (distance) C4'-P energy: -22.332 bonds (distance) P-C4' energy: -24.345 flat angles C4'-P-C4' energy: -27.349 flat angles P-C4'-P energy: -21.431 tors. eta vs tors. theta energy: -49.396 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: 8, replica: 1 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -503.323480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.323480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.258413 (E_RNA) where: Base-Base interactions energy: -379.609 where: short stacking energy: -144.196 Base-Backbone interact. energy: -0.086 local terms energy: -128.563136 where: bonds (distance) C4'-P energy: -18.405 bonds (distance) P-C4' energy: -27.558 flat angles C4'-P-C4' energy: -28.309 flat angles P-C4'-P energy: -18.248 tors. eta vs tors. theta energy: -36.043 Dist. restrs. and SS energy: 4.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -518.540579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.540579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.017283 (E_RNA) where: Base-Base interactions energy: -400.062 where: short stacking energy: -153.365 Base-Backbone interact. energy: 0.582 local terms energy: -119.537155 where: bonds (distance) C4'-P energy: -21.620 bonds (distance) P-C4' energy: -18.191 flat angles C4'-P-C4' energy: -28.703 flat angles P-C4'-P energy: -11.389 tors. eta vs tors. theta energy: -39.634 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: 10, replica: 9 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -482.299479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.299479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.357613 (E_RNA) where: Base-Base interactions energy: -366.553 where: short stacking energy: -131.405 Base-Backbone interact. energy: -0.014 local terms energy: -119.790150 where: bonds (distance) C4'-P energy: -17.329 bonds (distance) P-C4' energy: -20.865 flat angles C4'-P-C4' energy: -20.694 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -37.404 Dist. restrs. and SS energy: 4.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -608.904802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.904802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.112637 (E_RNA) where: Base-Base interactions energy: -434.798 where: short stacking energy: -169.223 Base-Backbone interact. energy: -0.007 local terms energy: -174.307708 where: bonds (distance) C4'-P energy: -31.977 bonds (distance) P-C4' energy: -29.371 flat angles C4'-P-C4' energy: -35.540 flat angles P-C4'-P energy: -27.614 tors. eta vs tors. theta energy: -49.806 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -598.960832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.960832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.181185 (E_RNA) where: Base-Base interactions energy: -439.281 where: short stacking energy: -168.959 Base-Backbone interact. energy: -0.000 local terms energy: -159.900139 where: bonds (distance) C4'-P energy: -25.329 bonds (distance) P-C4' energy: -31.440 flat angles C4'-P-C4' energy: -32.790 flat angles P-C4'-P energy: -19.704 tors. eta vs tors. theta energy: -50.637 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: 4 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -594.969046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.969046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.550162 (E_RNA) where: Base-Base interactions energy: -425.461 where: short stacking energy: -163.758 Base-Backbone interact. energy: -0.005 local terms energy: -170.084243 where: bonds (distance) C4'-P energy: -30.508 bonds (distance) P-C4' energy: -32.382 flat angles C4'-P-C4' energy: -32.378 flat angles P-C4'-P energy: -24.159 tors. eta vs tors. theta energy: -50.658 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -582.774671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.774671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.123588 (E_RNA) where: Base-Base interactions energy: -421.222 where: short stacking energy: -151.288 Base-Backbone interact. energy: -0.239 local terms energy: -161.662804 where: bonds (distance) C4'-P energy: -30.280 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -31.976 flat angles P-C4'-P energy: -24.146 tors. eta vs tors. theta energy: -48.699 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -574.277683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.277683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.398537 (E_RNA) where: Base-Base interactions energy: -425.377 where: short stacking energy: -154.283 Base-Backbone interact. energy: -0.697 local terms energy: -148.324606 where: bonds (distance) C4'-P energy: -15.645 bonds (distance) P-C4' energy: -23.417 flat angles C4'-P-C4' energy: -34.873 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -51.552 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: 10 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -562.436389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.436389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.728413 (E_RNA) where: Base-Base interactions energy: -419.002 where: short stacking energy: -158.046 Base-Backbone interact. energy: -0.135 local terms energy: -143.592212 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -16.652 flat angles C4'-P-C4' energy: -29.535 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -49.794 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: 389 Temperature: 1.200000 Total energy: -522.180339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.180339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.441648 (E_RNA) where: Base-Base interactions energy: -391.176 where: short stacking energy: -146.080 Base-Backbone interact. energy: -0.124 local terms energy: -131.682650 where: bonds (distance) C4'-P energy: -17.779 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -28.073 flat angles P-C4'-P energy: -21.261 tors. eta vs tors. theta energy: -39.263 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.542 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -534.304429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.304429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.607354 (E_RNA) where: Base-Base interactions energy: -402.794 where: short stacking energy: -148.858 Base-Backbone interact. energy: -0.007 local terms energy: -131.806148 where: bonds (distance) C4'-P energy: -22.138 bonds (distance) P-C4' energy: -24.980 flat angles C4'-P-C4' energy: -28.442 flat angles P-C4'-P energy: -18.180 tors. eta vs tors. theta energy: -38.066 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: 1 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -503.350937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.350937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.612625 (E_RNA) where: Base-Base interactions energy: -376.776 where: short stacking energy: -143.870 Base-Backbone interact. energy: 0.494 local terms energy: -132.330454 where: bonds (distance) C4'-P energy: -22.173 bonds (distance) P-C4' energy: -24.580 flat angles C4'-P-C4' energy: -32.619 flat angles P-C4'-P energy: -16.195 tors. eta vs tors. theta energy: -36.764 Dist. restrs. and SS energy: 5.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -490.902312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.902312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.738875 (E_RNA) where: Base-Base interactions energy: -365.435 where: short stacking energy: -138.463 Base-Backbone interact. energy: -1.839 local terms energy: -127.464578 where: bonds (distance) C4'-P energy: -22.156 bonds (distance) P-C4' energy: -25.102 flat angles C4'-P-C4' energy: -19.215 flat angles P-C4'-P energy: -20.872 tors. eta vs tors. theta energy: -40.120 Dist. restrs. and SS energy: 3.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -608.134964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.134964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.419044 (E_RNA) where: Base-Base interactions energy: -439.504 where: short stacking energy: -166.357 Base-Backbone interact. energy: -0.320 local terms energy: -168.594975 where: bonds (distance) C4'-P energy: -28.943 bonds (distance) P-C4' energy: -34.524 flat angles C4'-P-C4' energy: -29.859 flat angles P-C4'-P energy: -25.034 tors. eta vs tors. theta energy: -50.235 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -590.664125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.664125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.944383 (E_RNA) where: Base-Base interactions energy: -431.835 where: short stacking energy: -165.289 Base-Backbone interact. energy: -0.001 local terms energy: -160.789830 where: bonds (distance) C4'-P energy: -26.920 bonds (distance) P-C4' energy: -32.469 flat angles C4'-P-C4' energy: -27.487 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -51.087 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.681 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -593.048032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.048032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.390733 (E_RNA) where: Base-Base interactions energy: -436.193 where: short stacking energy: -163.333 Base-Backbone interact. energy: -0.061 local terms energy: -157.137653 where: bonds (distance) C4'-P energy: -27.293 bonds (distance) P-C4' energy: -24.879 flat angles C4'-P-C4' energy: -32.560 flat angles P-C4'-P energy: -21.879 tors. eta vs tors. theta energy: -50.526 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -594.241160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.241160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.535205 (E_RNA) where: Base-Base interactions energy: -432.320 where: short stacking energy: -166.513 Base-Backbone interact. energy: -0.001 local terms energy: -162.214636 where: bonds (distance) C4'-P energy: -21.118 bonds (distance) P-C4' energy: -32.331 flat angles C4'-P-C4' energy: -32.925 flat angles P-C4'-P energy: -25.096 tors. eta vs tors. theta energy: -50.745 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: 5 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -569.225220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.225220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.675681 (E_RNA) where: Base-Base interactions energy: -414.327 where: short stacking energy: -154.883 Base-Backbone interact. energy: -0.005 local terms energy: -155.343486 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -20.665 flat angles C4'-P-C4' energy: -31.334 flat angles P-C4'-P energy: -27.113 tors. eta vs tors. theta energy: -50.874 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: 10 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -562.048039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.048039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.249909 (E_RNA) where: Base-Base interactions energy: -409.702 where: short stacking energy: -159.214 Base-Backbone interact. energy: -0.011 local terms energy: -152.537657 where: bonds (distance) C4'-P energy: -28.854 bonds (distance) P-C4' energy: -24.163 flat angles C4'-P-C4' energy: -27.397 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -48.203 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: 7, replica: 6 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -536.691385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.691385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.469910 (E_RNA) where: Base-Base interactions energy: -404.809 where: short stacking energy: -150.069 Base-Backbone interact. energy: 2.461 local terms energy: -135.122321 where: bonds (distance) C4'-P energy: -14.187 bonds (distance) P-C4' energy: -23.304 flat angles C4'-P-C4' energy: -30.248 flat angles P-C4'-P energy: -24.951 tors. eta vs tors. theta energy: -42.433 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -518.732454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.732454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.431310 (E_RNA) where: Base-Base interactions energy: -384.559 where: short stacking energy: -142.428 Base-Backbone interact. energy: 0.119 local terms energy: -135.044172 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -27.479 flat angles C4'-P-C4' energy: -30.476 flat angles P-C4'-P energy: -12.374 tors. eta vs tors. theta energy: -40.570 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -503.265817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.265817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.508105 (E_RNA) where: Base-Base interactions energy: -379.238 where: short stacking energy: -138.207 Base-Backbone interact. energy: 1.185 local terms energy: -126.455135 where: bonds (distance) C4'-P energy: -27.422 bonds (distance) P-C4' energy: -23.951 flat angles C4'-P-C4' energy: -18.418 flat angles P-C4'-P energy: -19.238 tors. eta vs tors. theta energy: -37.426 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -482.518269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.518269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.775935 (E_RNA) where: Base-Base interactions energy: -358.768 where: short stacking energy: -130.106 Base-Backbone interact. energy: 3.386 local terms energy: -129.438345 where: bonds (distance) C4'-P energy: -24.118 bonds (distance) P-C4' energy: -27.755 flat angles C4'-P-C4' energy: -23.291 flat angles P-C4'-P energy: -16.878 tors. eta vs tors. theta energy: -37.397 Dist. restrs. and SS energy: 2.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -605.747764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.747764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.968371 (E_RNA) where: Base-Base interactions energy: -448.178 where: short stacking energy: -171.771 Base-Backbone interact. energy: -0.001 local terms energy: -157.789175 where: bonds (distance) C4'-P energy: -26.962 bonds (distance) P-C4' energy: -21.987 flat angles C4'-P-C4' energy: -33.130 flat angles P-C4'-P energy: -25.130 tors. eta vs tors. theta energy: -50.580 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -611.252193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.252193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.313244 (E_RNA) where: Base-Base interactions energy: -442.282 where: short stacking energy: -169.792 Base-Backbone interact. energy: -0.001 local terms energy: -169.030046 where: bonds (distance) C4'-P energy: -28.826 bonds (distance) P-C4' energy: -29.468 flat angles C4'-P-C4' energy: -31.788 flat angles P-C4'-P energy: -27.580 tors. eta vs tors. theta energy: -51.368 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: 2 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -601.331072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.331072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.718595 (E_RNA) where: Base-Base interactions energy: -439.842 where: short stacking energy: -162.758 Base-Backbone interact. energy: -0.003 local terms energy: -162.581407 where: bonds (distance) C4'-P energy: -24.758 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -28.284 tors. eta vs tors. theta energy: -50.113 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.709 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -577.948967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.948967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.430114 (E_RNA) where: Base-Base interactions energy: -425.949 where: short stacking energy: -157.625 Base-Backbone interact. energy: 0.580 local terms energy: -153.061049 where: bonds (distance) C4'-P energy: -27.757 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -30.778 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -48.738 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -593.853518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.853518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.044599 (E_RNA) where: Base-Base interactions energy: -430.195 where: short stacking energy: -162.749 Base-Backbone interact. energy: -0.239 local terms energy: -163.610781 where: bonds (distance) C4'-P energy: -24.364 bonds (distance) P-C4' energy: -29.545 flat angles C4'-P-C4' energy: -34.877 flat angles P-C4'-P energy: -24.262 tors. eta vs tors. theta energy: -50.563 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -565.849207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.849207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.679756 (E_RNA) where: Base-Base interactions energy: -418.668 where: short stacking energy: -164.636 Base-Backbone interact. energy: -0.287 local terms energy: -147.724408 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -21.850 flat angles C4'-P-C4' energy: -26.817 flat angles P-C4'-P energy: -24.029 tors. eta vs tors. theta energy: -48.367 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -538.838369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.838369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.215605 (E_RNA) where: Base-Base interactions energy: -402.514 where: short stacking energy: -150.921 Base-Backbone interact. energy: -0.223 local terms energy: -136.594661 where: bonds (distance) C4'-P energy: -29.276 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -25.006 flat angles P-C4'-P energy: -17.461 tors. eta vs tors. theta energy: -39.785 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -520.024314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.024314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.656979 (E_RNA) where: Base-Base interactions energy: -389.228 where: short stacking energy: -138.355 Base-Backbone interact. energy: -0.031 local terms energy: -132.310621 where: bonds (distance) C4'-P energy: -13.458 bonds (distance) P-C4' energy: -28.922 flat angles C4'-P-C4' energy: -26.150 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -43.043 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.913 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -520.192732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.192732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.634273 (E_RNA) where: Base-Base interactions energy: -394.154 where: short stacking energy: -138.776 Base-Backbone interact. energy: 2.187 local terms energy: -128.667131 where: bonds (distance) C4'-P energy: -23.024 bonds (distance) P-C4' energy: -14.307 flat angles C4'-P-C4' energy: -26.927 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -41.812 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: 1 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -492.137384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.137384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.174017 (E_RNA) where: Base-Base interactions energy: -367.427 where: short stacking energy: -134.849 Base-Backbone interact. energy: -0.155 local terms energy: -127.592031 where: bonds (distance) C4'-P energy: -22.362 bonds (distance) P-C4' energy: -21.894 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -17.860 tors. eta vs tors. theta energy: -35.248 Dist. restrs. and SS energy: 3.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -608.335717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.335717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.441363 (E_RNA) where: Base-Base interactions energy: -438.807 where: short stacking energy: -165.397 Base-Backbone interact. energy: -0.001 local terms energy: -169.784226 where: bonds (distance) C4'-P energy: -31.279 bonds (distance) P-C4' energy: -31.080 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -25.096 tors. eta vs tors. theta energy: -50.932 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -601.344592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.344592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.578947 (E_RNA) where: Base-Base interactions energy: -439.187 where: short stacking energy: -169.317 Base-Backbone interact. energy: -0.001 local terms energy: -162.391151 where: bonds (distance) C4'-P energy: -22.406 bonds (distance) P-C4' energy: -29.289 flat angles C4'-P-C4' energy: -33.126 flat angles P-C4'-P energy: -26.256 tors. eta vs tors. theta energy: -51.315 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -600.607053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.607053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.721150 (E_RNA) where: Base-Base interactions energy: -434.974 where: short stacking energy: -165.504 Base-Backbone interact. energy: -0.000 local terms energy: -165.746809 where: bonds (distance) C4'-P energy: -24.472 bonds (distance) P-C4' energy: -32.010 flat angles C4'-P-C4' energy: -33.299 flat angles P-C4'-P energy: -24.626 tors. eta vs tors. theta energy: -51.340 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -583.194217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.194217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.863013 (E_RNA) where: Base-Base interactions energy: -428.670 where: short stacking energy: -166.141 Base-Backbone interact. energy: -0.000 local terms energy: -157.089752 where: bonds (distance) C4'-P energy: -22.003 bonds (distance) P-C4' energy: -24.944 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -26.096 tors. eta vs tors. theta energy: -51.262 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.897 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -581.612865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.612865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.105504 (E_RNA) where: Base-Base interactions energy: -429.622 where: short stacking energy: -168.455 Base-Backbone interact. energy: -0.000 local terms energy: -152.482843 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -21.423 flat angles C4'-P-C4' energy: -31.406 flat angles P-C4'-P energy: -24.303 tors. eta vs tors. theta energy: -49.736 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -557.455516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.455516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.625251 (E_RNA) where: Base-Base interactions energy: -410.066 where: short stacking energy: -151.655 Base-Backbone interact. energy: -0.598 local terms energy: -146.960567 where: bonds (distance) C4'-P energy: -18.022 bonds (distance) P-C4' energy: -30.279 flat angles C4'-P-C4' energy: -32.061 flat angles P-C4'-P energy: -18.876 tors. eta vs tors. theta energy: -47.722 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -533.951814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.951814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.800912 (E_RNA) where: Base-Base interactions energy: -390.596 where: short stacking energy: -144.893 Base-Backbone interact. energy: 0.206 local terms energy: -145.639368 where: bonds (distance) C4'-P energy: -26.209 bonds (distance) P-C4' energy: -22.593 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -24.940 tors. eta vs tors. theta energy: -40.917 Dist. restrs. and SS energy: 1.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -509.618126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.618126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.551494 (E_RNA) where: Base-Base interactions energy: -384.523 where: short stacking energy: -141.016 Base-Backbone interact. energy: 0.794 local terms energy: -130.822683 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -23.172 flat angles C4'-P-C4' energy: -29.527 flat angles P-C4'-P energy: -16.316 tors. eta vs tors. theta energy: -37.809 Dist. restrs. and SS energy: 4.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -497.806298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.806298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.811070 (E_RNA) where: Base-Base interactions energy: -378.511 where: short stacking energy: -141.157 Base-Backbone interact. energy: -0.099 local terms energy: -123.211948 where: bonds (distance) C4'-P energy: -19.651 bonds (distance) P-C4' energy: -28.287 flat angles C4'-P-C4' energy: -24.567 flat angles P-C4'-P energy: -17.160 tors. eta vs tors. theta energy: -33.547 Dist. restrs. and SS energy: 2.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.011 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -499.586914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.586914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.500076 (E_RNA) where: Base-Base interactions energy: -379.792 where: short stacking energy: -140.376 Base-Backbone interact. energy: 1.544 local terms energy: -122.251795 where: bonds (distance) C4'-P energy: -19.124 bonds (distance) P-C4' energy: -21.840 flat angles C4'-P-C4' energy: -26.581 flat angles P-C4'-P energy: -16.936 tors. eta vs tors. theta energy: -37.771 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: 4 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -604.854339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.854339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.961687 (E_RNA) where: Base-Base interactions energy: -440.917 where: short stacking energy: -166.380 Base-Backbone interact. energy: -0.000 local terms energy: -164.044516 where: bonds (distance) C4'-P energy: -29.416 bonds (distance) P-C4' energy: -27.988 flat angles C4'-P-C4' energy: -32.051 flat angles P-C4'-P energy: -23.540 tors. eta vs tors. theta energy: -51.049 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: 8 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -604.630369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.630369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.000574 (E_RNA) where: Base-Base interactions energy: -441.490 where: short stacking energy: -170.438 Base-Backbone interact. energy: -0.043 local terms energy: -163.467497 where: bonds (distance) C4'-P energy: -18.374 bonds (distance) P-C4' energy: -30.611 flat angles C4'-P-C4' energy: -35.280 flat angles P-C4'-P energy: -26.898 tors. eta vs tors. theta energy: -52.304 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: 5 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -598.112733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.112733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.394409 (E_RNA) where: Base-Base interactions energy: -441.182 where: short stacking energy: -165.745 Base-Backbone interact. energy: -0.001 local terms energy: -157.210940 where: bonds (distance) C4'-P energy: -27.416 bonds (distance) P-C4' energy: -28.310 flat angles C4'-P-C4' energy: -30.823 flat angles P-C4'-P energy: -19.737 tors. eta vs tors. theta energy: -50.925 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -587.676031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.676031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.860970 (E_RNA) where: Base-Base interactions energy: -422.593 where: short stacking energy: -164.969 Base-Backbone interact. energy: -0.002 local terms energy: -169.137349 where: bonds (distance) C4'-P energy: -30.523 bonds (distance) P-C4' energy: -28.669 flat angles C4'-P-C4' energy: -33.264 flat angles P-C4'-P energy: -26.995 tors. eta vs tors. theta energy: -49.686 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.871 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -562.398550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.398550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.748898 (E_RNA) where: Base-Base interactions energy: -412.508 where: short stacking energy: -153.076 Base-Backbone interact. energy: -0.240 local terms energy: -152.577449 where: bonds (distance) C4'-P energy: -23.007 bonds (distance) P-C4' energy: -26.146 flat angles C4'-P-C4' energy: -35.344 flat angles P-C4'-P energy: -19.127 tors. eta vs tors. theta energy: -48.954 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.577 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -530.134365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.134365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.680457 (E_RNA) where: Base-Base interactions energy: -406.812 where: short stacking energy: -146.824 Base-Backbone interact. energy: 1.277 local terms energy: -125.145891 where: bonds (distance) C4'-P energy: -15.091 bonds (distance) P-C4' energy: -27.104 flat angles C4'-P-C4' energy: -26.502 flat angles P-C4'-P energy: -19.461 tors. eta vs tors. theta energy: -36.989 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -565.862999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.862999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.264201 (E_RNA) where: Base-Base interactions energy: -417.208 where: short stacking energy: -155.881 Base-Backbone interact. energy: 0.300 local terms energy: -151.789215 where: bonds (distance) C4'-P energy: -26.858 bonds (distance) P-C4' energy: -28.091 flat angles C4'-P-C4' energy: -26.425 flat angles P-C4'-P energy: -21.280 tors. eta vs tors. theta energy: -49.135 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.434 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -525.663026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.663026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.115950 (E_RNA) where: Base-Base interactions energy: -378.189 where: short stacking energy: -138.807 Base-Backbone interact. energy: -0.113 local terms energy: -147.814292 where: bonds (distance) C4'-P energy: -27.950 bonds (distance) P-C4' energy: -25.862 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: -42.011 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: 1 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -492.649176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.649176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.920256 (E_RNA) where: Base-Base interactions energy: -367.214 where: short stacking energy: -135.067 Base-Backbone interact. energy: -0.392 local terms energy: -132.314550 where: bonds (distance) C4'-P energy: -22.571 bonds (distance) P-C4' energy: -26.619 flat angles C4'-P-C4' energy: -28.078 flat angles P-C4'-P energy: -18.014 tors. eta vs tors. theta energy: -37.033 Dist. restrs. and SS energy: 7.271 (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: 9 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -502.030216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.030216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.892785 (E_RNA) where: Base-Base interactions energy: -385.643 where: short stacking energy: -138.720 Base-Backbone interact. energy: 1.946 local terms energy: -120.195150 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -23.158 flat angles C4'-P-C4' energy: -21.631 flat angles P-C4'-P energy: -12.573 tors. eta vs tors. theta energy: -36.125 Dist. restrs. and SS energy: 1.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -603.736197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.736197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.964827 (E_RNA) where: Base-Base interactions energy: -440.239 where: short stacking energy: -170.948 Base-Backbone interact. energy: -0.001 local terms energy: -163.725429 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -28.211 flat angles C4'-P-C4' energy: -31.279 flat angles P-C4'-P energy: -26.140 tors. eta vs tors. theta energy: -51.692 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -597.268167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.268167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.400391 (E_RNA) where: Base-Base interactions energy: -435.518 where: short stacking energy: -168.334 Base-Backbone interact. energy: -0.243 local terms energy: -161.951108 where: bonds (distance) C4'-P energy: -21.747 bonds (distance) P-C4' energy: -34.336 flat angles C4'-P-C4' energy: -31.018 flat angles P-C4'-P energy: -25.505 tors. eta vs tors. theta energy: -49.345 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -590.441476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.441476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.705087 (E_RNA) where: Base-Base interactions energy: -424.280 where: short stacking energy: -161.059 Base-Backbone interact. energy: -0.003 local terms energy: -167.360287 where: bonds (distance) C4'-P energy: -30.503 bonds (distance) P-C4' energy: -28.206 flat angles C4'-P-C4' energy: -31.906 flat angles P-C4'-P energy: -26.694 tors. eta vs tors. theta energy: -50.052 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.938 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -583.732077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.732077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.199714 (E_RNA) where: Base-Base interactions energy: -430.410 where: short stacking energy: -164.471 Base-Backbone interact. energy: -0.585 local terms energy: -153.205085 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -29.718 flat angles C4'-P-C4' energy: -30.518 flat angles P-C4'-P energy: -22.539 tors. eta vs tors. theta energy: -47.880 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: 2 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -574.712519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.712519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.936658 (E_RNA) where: Base-Base interactions energy: -420.535 where: short stacking energy: -162.503 Base-Backbone interact. energy: -0.061 local terms energy: -154.983740 where: bonds (distance) C4'-P energy: -20.162 bonds (distance) P-C4' energy: -24.036 flat angles C4'-P-C4' energy: -35.427 flat angles P-C4'-P energy: -24.867 tors. eta vs tors. theta energy: -50.491 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.643 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -528.760470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.760470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.561928 (E_RNA) where: Base-Base interactions energy: -401.780 where: short stacking energy: -148.066 Base-Backbone interact. energy: 4.669 local terms energy: -133.391859 where: bonds (distance) C4'-P energy: -19.914 bonds (distance) P-C4' energy: -26.145 flat angles C4'-P-C4' energy: -28.926 flat angles P-C4'-P energy: -19.133 tors. eta vs tors. theta energy: -39.274 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.941 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -558.085670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.085670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.010638 (E_RNA) where: Base-Base interactions energy: -405.970 where: short stacking energy: -153.191 Base-Backbone interact. energy: -0.037 local terms energy: -153.003990 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -23.569 flat angles C4'-P-C4' energy: -29.720 flat angles P-C4'-P energy: -27.308 tors. eta vs tors. theta energy: -48.424 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: 6 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -513.736224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.736224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.997506 (E_RNA) where: Base-Base interactions energy: -377.073 where: short stacking energy: -141.716 Base-Backbone interact. energy: 0.497 local terms energy: -137.469146 where: bonds (distance) C4'-P energy: -18.936 bonds (distance) P-C4' energy: -29.669 flat angles C4'-P-C4' energy: -30.005 flat angles P-C4'-P energy: -18.273 tors. eta vs tors. theta energy: -40.587 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -510.947358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.947358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.191711 (E_RNA) where: Base-Base interactions energy: -388.223 where: short stacking energy: -142.221 Base-Backbone interact. energy: 7.363 local terms energy: -132.332050 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -21.523 flat angles C4'-P-C4' energy: -26.850 flat angles P-C4'-P energy: -18.824 tors. eta vs tors. theta energy: -40.945 Dist. restrs. and SS energy: 2.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -495.321505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.321505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.651234 (E_RNA) where: Base-Base interactions energy: -365.195 where: short stacking energy: -138.725 Base-Backbone interact. energy: 3.123 local terms energy: -137.579210 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -32.713 flat angles C4'-P-C4' energy: -29.115 flat angles P-C4'-P energy: -18.219 tors. eta vs tors. theta energy: -35.439 Dist. restrs. and SS energy: 4.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -606.436809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.436809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.646592 (E_RNA) where: Base-Base interactions energy: -443.044 where: short stacking energy: -167.601 Base-Backbone interact. energy: -0.033 local terms energy: -163.569575 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -30.631 flat angles C4'-P-C4' energy: -32.453 flat angles P-C4'-P energy: -24.617 tors. eta vs tors. theta energy: -50.006 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: 4 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -595.632985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.632985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.089446 (E_RNA) where: Base-Base interactions energy: -432.282 where: short stacking energy: -157.290 Base-Backbone interact. energy: -0.001 local terms energy: -164.614420 where: bonds (distance) C4'-P energy: -29.314 bonds (distance) P-C4' energy: -29.529 flat angles C4'-P-C4' energy: -30.641 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -52.472 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.808 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -585.486328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.486328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.665475 (E_RNA) where: Base-Base interactions energy: -428.010 where: short stacking energy: -163.422 Base-Backbone interact. energy: -0.009 local terms energy: -157.646665 where: bonds (distance) C4'-P energy: -26.459 bonds (distance) P-C4' energy: -28.418 flat angles C4'-P-C4' energy: -33.406 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -47.862 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: 395 Temperature: 1.050000 Total energy: -573.520824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.520824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.969865 (E_RNA) where: Base-Base interactions energy: -422.399 where: short stacking energy: -166.642 Base-Backbone interact. energy: -0.042 local terms energy: -151.528836 where: bonds (distance) C4'-P energy: -24.630 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -30.027 flat angles P-C4'-P energy: -21.842 tors. eta vs tors. theta energy: -49.001 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -582.272977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.272977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.616918 (E_RNA) where: Base-Base interactions energy: -423.854 where: short stacking energy: -159.921 Base-Backbone interact. energy: -0.043 local terms energy: -158.720742 where: bonds (distance) C4'-P energy: -27.773 bonds (distance) P-C4' energy: -25.582 flat angles C4'-P-C4' energy: -33.062 flat angles P-C4'-P energy: -22.071 tors. eta vs tors. theta energy: -50.232 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: 10 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -572.126131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.126131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.255209 (E_RNA) where: Base-Base interactions energy: -420.477 where: short stacking energy: -160.051 Base-Backbone interact. energy: -0.008 local terms energy: -152.128495 where: bonds (distance) C4'-P energy: -25.131 bonds (distance) P-C4' energy: -25.136 flat angles C4'-P-C4' energy: -29.397 flat angles P-C4'-P energy: -23.513 tors. eta vs tors. theta energy: -48.951 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -508.903904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.903904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.241087 (E_RNA) where: Base-Base interactions energy: -380.353 where: short stacking energy: -144.204 Base-Backbone interact. energy: -0.341 local terms energy: -131.116726 where: bonds (distance) C4'-P energy: -19.882 bonds (distance) P-C4' energy: -24.962 flat angles C4'-P-C4' energy: -27.101 flat angles P-C4'-P energy: -20.539 tors. eta vs tors. theta energy: -38.633 Dist. restrs. and SS energy: 2.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.569 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -521.836071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.836071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.419778 (E_RNA) where: Base-Base interactions energy: -386.143 where: short stacking energy: -144.944 Base-Backbone interact. energy: -0.376 local terms energy: -136.474223 where: bonds (distance) C4'-P energy: -28.620 bonds (distance) P-C4' energy: -21.262 flat angles C4'-P-C4' energy: -26.011 flat angles P-C4'-P energy: -16.614 tors. eta vs tors. theta energy: -43.968 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.573 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -500.364341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.364341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.666351 (E_RNA) where: Base-Base interactions energy: -370.655 where: short stacking energy: -134.799 Base-Backbone interact. energy: 1.811 local terms energy: -133.822476 where: bonds (distance) C4'-P energy: -11.247 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -32.699 flat angles P-C4'-P energy: -24.519 tors. eta vs tors. theta energy: -37.752 Dist. restrs. and SS energy: 2.302 (S_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: 395 Temperature: 1.350000 Total energy: -497.037594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.037594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.690501 (E_RNA) where: Base-Base interactions energy: -364.290 where: short stacking energy: -142.433 Base-Backbone interact. energy: -1.115 local terms energy: -134.285390 where: bonds (distance) C4'-P energy: -27.648 bonds (distance) P-C4' energy: -22.175 flat angles C4'-P-C4' energy: -29.227 flat angles P-C4'-P energy: -14.907 tors. eta vs tors. theta energy: -40.328 Dist. restrs. and SS energy: 2.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -606.028289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.028289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.224516 (E_RNA) where: Base-Base interactions energy: -435.726 where: short stacking energy: -166.166 Base-Backbone interact. energy: -0.132 local terms energy: -170.366846 where: bonds (distance) C4'-P energy: -28.201 bonds (distance) P-C4' energy: -32.977 flat angles C4'-P-C4' energy: -32.732 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: -51.735 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: 396 Temperature: 0.950000 Total energy: -594.422685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.422685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.511997 (E_RNA) where: Base-Base interactions energy: -432.826 where: short stacking energy: -160.531 Base-Backbone interact. energy: -0.051 local terms energy: -161.634967 where: bonds (distance) C4'-P energy: -30.312 bonds (distance) P-C4' energy: -25.144 flat angles C4'-P-C4' energy: -30.018 flat angles P-C4'-P energy: -25.819 tors. eta vs tors. theta energy: -50.341 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: 2 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -588.674038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.674038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.093781 (E_RNA) where: Base-Base interactions energy: -431.229 where: short stacking energy: -163.828 Base-Backbone interact. energy: -0.004 local terms energy: -157.860534 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -29.384 flat angles C4'-P-C4' energy: -32.709 flat angles P-C4'-P energy: -22.303 tors. eta vs tors. theta energy: -48.467 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: 3 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -567.580863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.580863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.671743 (E_RNA) where: Base-Base interactions energy: -420.236 where: short stacking energy: -159.383 Base-Backbone interact. energy: -0.249 local terms energy: -147.186322 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -26.192 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -48.741 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -570.196496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.196496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.539593 (E_RNA) where: Base-Base interactions energy: -410.648 where: short stacking energy: -158.066 Base-Backbone interact. energy: -0.006 local terms energy: -159.997486 where: bonds (distance) C4'-P energy: -28.336 bonds (distance) P-C4' energy: -29.005 flat angles C4'-P-C4' energy: -30.166 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -48.026 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -565.268348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.268348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.694022 (E_RNA) where: Base-Base interactions energy: -419.508 where: short stacking energy: -158.841 Base-Backbone interact. energy: -0.004 local terms energy: -146.182327 where: bonds (distance) C4'-P energy: -28.243 bonds (distance) P-C4' energy: -24.555 flat angles C4'-P-C4' energy: -21.688 flat angles P-C4'-P energy: -22.544 tors. eta vs tors. theta energy: -49.153 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: 396 Temperature: 1.200000 Total energy: -511.456327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.456327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.476012 (E_RNA) where: Base-Base interactions energy: -377.681 where: short stacking energy: -139.462 Base-Backbone interact. energy: -0.945 local terms energy: -138.005908 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -26.399 flat angles P-C4'-P energy: -22.230 tors. eta vs tors. theta energy: -39.581 Dist. restrs. and SS energy: 3.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.156 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -519.821387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.821387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.073185 (E_RNA) where: Base-Base interactions energy: -389.682 where: short stacking energy: -144.034 Base-Backbone interact. energy: -0.013 local terms energy: -131.430092 where: bonds (distance) C4'-P energy: -22.154 bonds (distance) P-C4' energy: -21.002 flat angles C4'-P-C4' energy: -22.608 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -42.695 Dist. restrs. and SS energy: 1.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -522.168956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.168956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.522434 (E_RNA) where: Base-Base interactions energy: -388.429 where: short stacking energy: -142.901 Base-Backbone interact. energy: 0.742 local terms energy: -135.836045 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -20.568 flat angles C4'-P-C4' energy: -28.904 flat angles P-C4'-P energy: -17.549 tors. eta vs tors. theta energy: -42.220 Dist. restrs. and SS energy: 1.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -483.854973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.854973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.782982 (E_RNA) where: Base-Base interactions energy: -361.235 where: short stacking energy: -130.266 Base-Backbone interact. energy: -0.324 local terms energy: -125.224109 where: bonds (distance) C4'-P energy: -20.178 bonds (distance) P-C4' energy: -22.979 flat angles C4'-P-C4' energy: -23.128 flat angles P-C4'-P energy: -22.622 tors. eta vs tors. theta energy: -36.317 Dist. restrs. and SS energy: 2.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -602.360562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.360562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.945153 (E_RNA) where: Base-Base interactions energy: -442.414 where: short stacking energy: -171.197 Base-Backbone interact. energy: -0.133 local terms energy: -160.397895 where: bonds (distance) C4'-P energy: -24.783 bonds (distance) P-C4' energy: -29.521 flat angles C4'-P-C4' energy: -32.616 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -50.004 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: 2, replica: 2 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -595.587852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.587852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.055800 (E_RNA) where: Base-Base interactions energy: -430.328 where: short stacking energy: -166.878 Base-Backbone interact. energy: -0.013 local terms energy: -165.714521 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -26.730 flat angles C4'-P-C4' energy: -34.524 flat angles P-C4'-P energy: -27.674 tors. eta vs tors. theta energy: -51.765 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -593.510592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.510592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.604122 (E_RNA) where: Base-Base interactions energy: -429.494 where: short stacking energy: -160.840 Base-Backbone interact. energy: -0.001 local terms energy: -164.109605 where: bonds (distance) C4'-P energy: -27.712 bonds (distance) P-C4' energy: -28.780 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -26.921 tors. eta vs tors. theta energy: -49.118 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -571.076329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.076329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.535890 (E_RNA) where: Base-Base interactions energy: -414.518 where: short stacking energy: -156.935 Base-Backbone interact. energy: -0.013 local terms energy: -157.005185 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -25.899 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -21.572 tors. eta vs tors. theta energy: -50.651 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -575.538010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.538010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.828541 (E_RNA) where: Base-Base interactions energy: -429.601 where: short stacking energy: -156.040 Base-Backbone interact. energy: -0.005 local terms energy: -147.156255 where: bonds (distance) C4'-P energy: -24.793 bonds (distance) P-C4' energy: -22.050 flat angles C4'-P-C4' energy: -29.719 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: -50.262 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.934 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -569.008121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.008121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.210808 (E_RNA) where: Base-Base interactions energy: -409.033 where: short stacking energy: -155.257 Base-Backbone interact. energy: -0.005 local terms energy: -160.172277 where: bonds (distance) C4'-P energy: -27.748 bonds (distance) P-C4' energy: -23.506 flat angles C4'-P-C4' energy: -35.068 flat angles P-C4'-P energy: -23.067 tors. eta vs tors. theta energy: -50.784 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: 397 Temperature: 1.200000 Total energy: -501.952113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.952113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.441336 (E_RNA) where: Base-Base interactions energy: -367.961 where: short stacking energy: -130.238 Base-Backbone interact. energy: 2.013 local terms energy: -136.492632 where: bonds (distance) C4'-P energy: -20.249 bonds (distance) P-C4' energy: -26.521 flat angles C4'-P-C4' energy: -29.540 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -37.194 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -505.132275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.132275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.720556 (E_RNA) where: Base-Base interactions energy: -371.724 where: short stacking energy: -137.113 Base-Backbone interact. energy: 1.029 local terms energy: -136.026014 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -22.767 flat angles C4'-P-C4' energy: -28.127 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -39.714 Dist. restrs. and SS energy: 1.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -506.456610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.456610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.870204 (E_RNA) where: Base-Base interactions energy: -368.471 where: short stacking energy: -139.876 Base-Backbone interact. energy: -0.186 local terms energy: -140.213298 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -29.187 flat angles C4'-P-C4' energy: -28.706 flat angles P-C4'-P energy: -19.700 tors. eta vs tors. theta energy: -39.585 Dist. restrs. and SS energy: 2.414 (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: 9 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -482.365505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.365505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.173752 (E_RNA) where: Base-Base interactions energy: -363.408 where: short stacking energy: -130.341 Base-Backbone interact. energy: 0.795 local terms energy: -121.560712 where: bonds (distance) C4'-P energy: -11.824 bonds (distance) P-C4' energy: -23.842 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -34.825 Dist. restrs. and SS energy: 1.808 (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: 2 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -602.967685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.967685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.069686 (E_RNA) where: Base-Base interactions energy: -439.377 where: short stacking energy: -162.167 Base-Backbone interact. energy: -0.124 local terms energy: -163.567820 where: bonds (distance) C4'-P energy: -27.031 bonds (distance) P-C4' energy: -28.663 flat angles C4'-P-C4' energy: -32.829 flat angles P-C4'-P energy: -24.286 tors. eta vs tors. theta energy: -50.759 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -601.013520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.013520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.291959 (E_RNA) where: Base-Base interactions energy: -439.536 where: short stacking energy: -168.792 Base-Backbone interact. energy: -0.002 local terms energy: -161.754215 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -30.047 flat angles C4'-P-C4' energy: -33.332 flat angles P-C4'-P energy: -22.417 tors. eta vs tors. theta energy: -50.713 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -564.720883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.720883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.068396 (E_RNA) where: Base-Base interactions energy: -413.368 where: short stacking energy: -156.634 Base-Backbone interact. energy: -0.159 local terms energy: -151.893776 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -32.514 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -47.235 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -585.617787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.617787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.827486 (E_RNA) where: Base-Base interactions energy: -429.705 where: short stacking energy: -163.899 Base-Backbone interact. energy: -0.003 local terms energy: -156.643637 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -23.416 flat angles C4'-P-C4' energy: -32.918 flat angles P-C4'-P energy: -26.606 tors. eta vs tors. theta energy: -49.544 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.524 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -581.442768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.442768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.813280 (E_RNA) where: Base-Base interactions energy: -431.449 where: short stacking energy: -159.309 Base-Backbone interact. energy: -0.043 local terms energy: -150.321655 where: bonds (distance) C4'-P energy: -18.937 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -23.830 tors. eta vs tors. theta energy: -51.102 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -562.314206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.314206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.382670 (E_RNA) where: Base-Base interactions energy: -410.705 where: short stacking energy: -156.502 Base-Backbone interact. energy: -0.162 local terms energy: -151.515731 where: bonds (distance) C4'-P energy: -21.341 bonds (distance) P-C4' energy: -29.598 flat angles C4'-P-C4' energy: -31.239 flat angles P-C4'-P energy: -22.589 tors. eta vs tors. theta energy: -46.749 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: 7, replica: 1 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -520.524823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.524823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.997822 (E_RNA) where: Base-Base interactions energy: -387.711 where: short stacking energy: -135.404 Base-Backbone interact. energy: 0.725 local terms energy: -134.011864 where: bonds (distance) C4'-P energy: -21.789 bonds (distance) P-C4' energy: -23.409 flat angles C4'-P-C4' energy: -28.738 flat angles P-C4'-P energy: -21.373 tors. eta vs tors. theta energy: -38.703 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: 7 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -500.796391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.796391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.298381 (E_RNA) where: Base-Base interactions energy: -367.615 where: short stacking energy: -131.017 Base-Backbone interact. energy: 0.044 local terms energy: -137.350537 where: bonds (distance) C4'-P energy: -26.793 bonds (distance) P-C4' energy: -26.606 flat angles C4'-P-C4' energy: -28.676 flat angles P-C4'-P energy: -17.024 tors. eta vs tors. theta energy: -38.252 Dist. restrs. and SS energy: 3.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.623 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -500.260099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.260099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.859282 (E_RNA) where: Base-Base interactions energy: -377.402 where: short stacking energy: -133.288 Base-Backbone interact. energy: 0.309 local terms energy: -125.766373 where: bonds (distance) C4'-P energy: -15.301 bonds (distance) P-C4' energy: -26.127 flat angles C4'-P-C4' energy: -27.700 flat angles P-C4'-P energy: -19.811 tors. eta vs tors. theta energy: -36.828 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: 10, replica: 6 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -505.699651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.699651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.277849 (E_RNA) where: Base-Base interactions energy: -377.305 where: short stacking energy: -146.085 Base-Backbone interact. energy: 1.115 local terms energy: -130.703547 where: bonds (distance) C4'-P energy: -22.919 bonds (distance) P-C4' energy: -25.472 flat angles C4'-P-C4' energy: -23.643 flat angles P-C4'-P energy: -20.185 tors. eta vs tors. theta energy: -38.485 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.616 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -596.227841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.227841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.505246 (E_RNA) where: Base-Base interactions energy: -435.103 where: short stacking energy: -166.279 Base-Backbone interact. energy: -0.296 local terms energy: -161.105348 where: bonds (distance) C4'-P energy: -24.633 bonds (distance) P-C4' energy: -29.354 flat angles C4'-P-C4' energy: -31.582 flat angles P-C4'-P energy: -25.601 tors. eta vs tors. theta energy: -49.936 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: 8 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -601.278297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.278297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.431747 (E_RNA) where: Base-Base interactions energy: -432.437 where: short stacking energy: -162.834 Base-Backbone interact. energy: -0.003 local terms energy: -168.991957 where: bonds (distance) C4'-P energy: -27.368 bonds (distance) P-C4' energy: -28.713 flat angles C4'-P-C4' energy: -36.250 flat angles P-C4'-P energy: -25.786 tors. eta vs tors. theta energy: -50.875 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -566.796570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.796570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.255777 (E_RNA) where: Base-Base interactions energy: -417.245 where: short stacking energy: -158.998 Base-Backbone interact. energy: -0.651 local terms energy: -149.587644 where: bonds (distance) C4'-P energy: -24.890 bonds (distance) P-C4' energy: -25.946 flat angles C4'-P-C4' energy: -30.745 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -48.227 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -589.684936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.684936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.020807 (E_RNA) where: Base-Base interactions energy: -430.548 where: short stacking energy: -164.496 Base-Backbone interact. energy: -0.002 local terms energy: -159.471366 where: bonds (distance) C4'-P energy: -29.910 bonds (distance) P-C4' energy: -20.160 flat angles C4'-P-C4' energy: -34.905 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: -50.377 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: 4 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -574.484522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.484522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.035735 (E_RNA) where: Base-Base interactions energy: -418.392 where: short stacking energy: -157.161 Base-Backbone interact. energy: -0.011 local terms energy: -156.821564 where: bonds (distance) C4'-P energy: -25.871 bonds (distance) P-C4' energy: -30.276 flat angles C4'-P-C4' energy: -28.944 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -49.518 Dist. restrs. and SS energy: 0.551 (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: 1 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -527.069933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.069933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.113724 (E_RNA) where: Base-Base interactions energy: -396.759 where: short stacking energy: -141.973 Base-Backbone interact. energy: 2.053 local terms energy: -135.407926 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -19.688 flat angles C4'-P-C4' energy: -30.915 flat angles P-C4'-P energy: -25.394 tors. eta vs tors. theta energy: -34.030 Dist. restrs. and SS energy: 3.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -554.121970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.121970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.559816 (E_RNA) where: Base-Base interactions energy: -410.961 where: short stacking energy: -155.432 Base-Backbone interact. energy: -0.004 local terms energy: -143.595341 where: bonds (distance) C4'-P energy: -26.766 bonds (distance) P-C4' energy: -27.774 flat angles C4'-P-C4' energy: -28.251 flat angles P-C4'-P energy: -16.128 tors. eta vs tors. theta energy: -44.676 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: 399 Temperature: 1.250000 Total energy: -495.643257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.643257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.177674 (E_RNA) where: Base-Base interactions energy: -372.066 where: short stacking energy: -136.222 Base-Backbone interact. energy: -1.061 local terms energy: -123.050621 where: bonds (distance) C4'-P energy: -19.612 bonds (distance) P-C4' energy: -23.640 flat angles C4'-P-C4' energy: -24.259 flat angles P-C4'-P energy: -18.572 tors. eta vs tors. theta energy: -36.968 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: 7 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -504.407156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.407156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.693349 (E_RNA) where: Base-Base interactions energy: -371.185 where: short stacking energy: -141.167 Base-Backbone interact. energy: -0.089 local terms energy: -135.815218 where: bonds (distance) C4'-P energy: -19.802 bonds (distance) P-C4' energy: -23.703 flat angles C4'-P-C4' energy: -28.575 flat angles P-C4'-P energy: -22.244 tors. eta vs tors. theta energy: -41.491 Dist. restrs. and SS energy: 2.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.396 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -486.585425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.585425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.758122 (E_RNA) where: Base-Base interactions energy: -364.988 where: short stacking energy: -139.860 Base-Backbone interact. energy: -0.027 local terms energy: -127.587825 where: bonds (distance) C4'-P energy: -11.862 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -28.100 flat angles P-C4'-P energy: -19.188 tors. eta vs tors. theta energy: -38.743 Dist. restrs. and SS energy: 5.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.845 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -598.327266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.327266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.429050 (E_RNA) where: Base-Base interactions energy: -434.931 where: short stacking energy: -165.221 Base-Backbone interact. energy: -0.041 local terms energy: -163.719984 where: bonds (distance) C4'-P energy: -29.441 bonds (distance) P-C4' energy: -29.988 flat angles C4'-P-C4' energy: -28.478 flat angles P-C4'-P energy: -26.296 tors. eta vs tors. theta energy: -49.517 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -601.824488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.824488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.941909 (E_RNA) where: Base-Base interactions energy: -432.827 where: short stacking energy: -167.763 Base-Backbone interact. energy: -0.001 local terms energy: -169.113499 where: bonds (distance) C4'-P energy: -26.495 bonds (distance) P-C4' energy: -28.955 flat angles C4'-P-C4' energy: -35.844 flat angles P-C4'-P energy: -26.996 tors. eta vs tors. theta energy: -50.823 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: 3 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -587.822159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.822159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.160642 (E_RNA) where: Base-Base interactions energy: -435.253 where: short stacking energy: -162.527 Base-Backbone interact. energy: -0.005 local terms energy: -152.902390 where: bonds (distance) C4'-P energy: -23.620 bonds (distance) P-C4' energy: -27.683 flat angles C4'-P-C4' energy: -27.521 flat angles P-C4'-P energy: -24.373 tors. eta vs tors. theta energy: -49.706 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -571.944099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.944099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.119799 (E_RNA) where: Base-Base interactions energy: -423.688 where: short stacking energy: -157.587 Base-Backbone interact. energy: -0.081 local terms energy: -148.526781 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -30.360 flat angles C4'-P-C4' energy: -21.351 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: -48.517 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -576.228107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.228107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.846887 (E_RNA) where: Base-Base interactions energy: -428.682 where: short stacking energy: -160.660 Base-Backbone interact. energy: -0.002 local terms energy: -148.162570 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -23.924 flat angles C4'-P-C4' energy: -29.328 flat angles P-C4'-P energy: -18.642 tors. eta vs tors. theta energy: -49.952 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -545.781042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.781042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.398619 (E_RNA) where: Base-Base interactions energy: -407.538 where: short stacking energy: -148.678 Base-Backbone interact. energy: -0.857 local terms energy: -138.003064 where: bonds (distance) C4'-P energy: -19.495 bonds (distance) P-C4' energy: -24.126 flat angles C4'-P-C4' energy: -29.918 flat angles P-C4'-P energy: -24.326 tors. eta vs tors. theta energy: -40.138 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: 5 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -557.109589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.109589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.555954 (E_RNA) where: Base-Base interactions energy: -408.701 where: short stacking energy: -152.278 Base-Backbone interact. energy: -0.072 local terms energy: -148.783638 where: bonds (distance) C4'-P energy: -21.812 bonds (distance) P-C4' energy: -22.828 flat angles C4'-P-C4' energy: -29.199 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -50.613 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -519.398760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.398760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.499303 (E_RNA) where: Base-Base interactions energy: -388.387 where: short stacking energy: -146.162 Base-Backbone interact. energy: 0.187 local terms energy: -132.299105 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -22.047 flat angles C4'-P-C4' energy: -31.849 flat angles P-C4'-P energy: -13.111 tors. eta vs tors. theta energy: -39.711 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -493.325965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.325965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.617111 (E_RNA) where: Base-Base interactions energy: -369.348 where: short stacking energy: -129.785 Base-Backbone interact. energy: 0.645 local terms energy: -126.914828 where: bonds (distance) C4'-P energy: -20.679 bonds (distance) P-C4' energy: -32.044 flat angles C4'-P-C4' energy: -24.842 flat angles P-C4'-P energy: -11.828 tors. eta vs tors. theta energy: -37.521 Dist. restrs. and SS energy: 2.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -476.513709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.513709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.913871 (E_RNA) where: Base-Base interactions energy: -359.230 where: short stacking energy: -131.029 Base-Backbone interact. energy: -0.110 local terms energy: -123.078196 where: bonds (distance) C4'-P energy: -30.462 bonds (distance) P-C4' energy: -27.074 flat angles C4'-P-C4' energy: -17.123 flat angles P-C4'-P energy: -14.794 tors. eta vs tors. theta energy: -33.624 Dist. restrs. and SS energy: 4.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.504 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -602.919904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.919904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.174637 (E_RNA) where: Base-Base interactions energy: -443.385 where: short stacking energy: -170.305 Base-Backbone interact. energy: -0.182 local terms energy: -160.899086 where: bonds (distance) C4'-P energy: -23.083 bonds (distance) P-C4' energy: -32.163 flat angles C4'-P-C4' energy: -33.751 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -49.001 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.292 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -586.634414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.634414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.905368 (E_RNA) where: Base-Base interactions energy: -427.412 where: short stacking energy: -164.639 Base-Backbone interact. energy: -0.001 local terms energy: -159.492606 where: bonds (distance) C4'-P energy: -30.048 bonds (distance) P-C4' energy: -23.394 flat angles C4'-P-C4' energy: -31.205 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -51.103 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: 3 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -600.806597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.806597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.045384 (E_RNA) where: Base-Base interactions energy: -437.863 where: short stacking energy: -165.913 Base-Backbone interact. energy: -0.000 local terms energy: -163.181710 where: bonds (distance) C4'-P energy: -27.003 bonds (distance) P-C4' energy: -30.169 flat angles C4'-P-C4' energy: -31.576 flat angles P-C4'-P energy: -23.897 tors. eta vs tors. theta energy: -50.537 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -572.534288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.534288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.834580 (E_RNA) where: Base-Base interactions energy: -430.065 where: short stacking energy: -164.374 Base-Backbone interact. energy: -0.154 local terms energy: -143.183747 where: bonds (distance) C4'-P energy: -22.506 bonds (distance) P-C4' energy: -24.335 flat angles C4'-P-C4' energy: -29.458 flat angles P-C4'-P energy: -16.490 tors. eta vs tors. theta energy: -50.395 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.569 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -587.522415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.522415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.053249 (E_RNA) where: Base-Base interactions energy: -424.935 where: short stacking energy: -159.582 Base-Backbone interact. energy: -0.020 local terms energy: -163.098612 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -33.584 flat angles C4'-P-C4' energy: -32.602 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: -49.396 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -570.712837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.712837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.906027 (E_RNA) where: Base-Base interactions energy: -419.274 where: short stacking energy: -159.177 Base-Backbone interact. energy: -0.001 local terms energy: -151.630467 where: bonds (distance) C4'-P energy: -25.871 bonds (distance) P-C4' energy: -23.752 flat angles C4'-P-C4' energy: -31.056 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -48.614 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -538.775833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.775833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.991714 (E_RNA) where: Base-Base interactions energy: -402.788 where: short stacking energy: -144.450 Base-Backbone interact. energy: -0.800 local terms energy: -135.403660 where: bonds (distance) C4'-P energy: -21.755 bonds (distance) P-C4' energy: -27.175 flat angles C4'-P-C4' energy: -27.381 flat angles P-C4'-P energy: -18.450 tors. eta vs tors. theta energy: -40.642 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -496.156846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.156846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.135034 (E_RNA) where: Base-Base interactions energy: -376.638 where: short stacking energy: -144.258 Base-Backbone interact. energy: 0.061 local terms energy: -125.557966 where: bonds (distance) C4'-P energy: -18.858 bonds (distance) P-C4' energy: -24.890 flat angles C4'-P-C4' energy: -26.325 flat angles P-C4'-P energy: -18.239 tors. eta vs tors. theta energy: -37.246 Dist. restrs. and SS energy: 5.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -484.542821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.542821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.554998 (E_RNA) where: Base-Base interactions energy: -371.423 where: short stacking energy: -134.550 Base-Backbone interact. energy: -0.917 local terms energy: -115.287356 where: bonds (distance) C4'-P energy: -26.524 bonds (distance) P-C4' energy: -13.603 flat angles C4'-P-C4' energy: -25.126 flat angles P-C4'-P energy: -15.687 tors. eta vs tors. theta energy: -34.348 Dist. restrs. and SS energy: 3.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -489.619110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.619110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.342036 (E_RNA) where: Base-Base interactions energy: -382.587 where: short stacking energy: -136.645 Base-Backbone interact. energy: 1.270 local terms energy: -110.065881 where: bonds (distance) C4'-P energy: -20.207 bonds (distance) P-C4' energy: -14.865 flat angles C4'-P-C4' energy: -26.172 flat angles P-C4'-P energy: -13.856 tors. eta vs tors. theta energy: -34.966 Dist. restrs. and SS energy: 1.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -606.005537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.005537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.118596 (E_RNA) where: Base-Base interactions energy: -436.168 where: short stacking energy: -165.532 Base-Backbone interact. energy: -0.000 local terms energy: -169.950419 where: bonds (distance) C4'-P energy: -27.116 bonds (distance) P-C4' energy: -30.066 flat angles C4'-P-C4' energy: -34.056 flat angles P-C4'-P energy: -28.411 tors. eta vs tors. theta energy: -50.302 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -589.513402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.513402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.629236 (E_RNA) where: Base-Base interactions energy: -433.250 where: short stacking energy: -161.996 Base-Backbone interact. energy: -0.158 local terms energy: -156.220701 where: bonds (distance) C4'-P energy: -29.720 bonds (distance) P-C4' energy: -28.755 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -16.756 tors. eta vs tors. theta energy: -50.387 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -596.041347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.041347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.426403 (E_RNA) where: Base-Base interactions energy: -437.997 where: short stacking energy: -164.990 Base-Backbone interact. energy: -0.005 local terms energy: -158.424189 where: bonds (distance) C4'-P energy: -19.216 bonds (distance) P-C4' energy: -30.501 flat angles C4'-P-C4' energy: -33.580 flat angles P-C4'-P energy: -25.611 tors. eta vs tors. theta energy: -49.516 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: 10 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -579.542054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.542054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.886591 (E_RNA) where: Base-Base interactions energy: -418.218 where: short stacking energy: -162.231 Base-Backbone interact. energy: -0.167 local terms energy: -161.502251 where: bonds (distance) C4'-P energy: -26.186 bonds (distance) P-C4' energy: -30.012 flat angles C4'-P-C4' energy: -35.089 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -48.713 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -577.089700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.089700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.653827 (E_RNA) where: Base-Base interactions energy: -427.046 where: short stacking energy: -165.821 Base-Backbone interact. energy: -0.013 local terms energy: -150.595077 where: bonds (distance) C4'-P energy: -26.382 bonds (distance) P-C4' energy: -31.790 flat angles C4'-P-C4' energy: -28.621 flat angles P-C4'-P energy: -12.109 tors. eta vs tors. theta energy: -51.694 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -566.100763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.100763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.243638 (E_RNA) where: Base-Base interactions energy: -415.764 where: short stacking energy: -157.544 Base-Backbone interact. energy: -0.566 local terms energy: -149.913906 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -24.563 flat angles C4'-P-C4' energy: -31.913 flat angles P-C4'-P energy: -24.057 tors. eta vs tors. theta energy: -45.574 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: 7, replica: 1 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -534.350718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.350718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.594725 (E_RNA) where: Base-Base interactions energy: -404.206 where: short stacking energy: -141.669 Base-Backbone interact. energy: 3.560 local terms energy: -133.948884 where: bonds (distance) C4'-P energy: -24.246 bonds (distance) P-C4' energy: -20.627 flat angles C4'-P-C4' energy: -25.515 flat angles P-C4'-P energy: -26.227 tors. eta vs tors. theta energy: -37.335 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: 9 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -497.105867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.105867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.313730 (E_RNA) where: Base-Base interactions energy: -381.024 where: short stacking energy: -137.777 Base-Backbone interact. energy: -0.915 local terms energy: -116.374964 where: bonds (distance) C4'-P energy: -22.222 bonds (distance) P-C4' energy: -15.468 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -14.294 tors. eta vs tors. theta energy: -33.630 Dist. restrs. and SS energy: 1.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -491.047582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.047582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.873478 (E_RNA) where: Base-Base interactions energy: -370.012 where: short stacking energy: -140.623 Base-Backbone interact. energy: -0.079 local terms energy: -124.782918 where: bonds (distance) C4'-P energy: -23.673 bonds (distance) P-C4' energy: -21.005 flat angles C4'-P-C4' energy: -29.724 flat angles P-C4'-P energy: -15.226 tors. eta vs tors. theta energy: -35.154 Dist. restrs. and SS energy: 3.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -497.521641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.521641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.521582 (E_RNA) where: Base-Base interactions energy: -378.882 where: short stacking energy: -139.323 Base-Backbone interact. energy: -0.014 local terms energy: -119.626365 where: bonds (distance) C4'-P energy: -17.522 bonds (distance) P-C4' energy: -19.883 flat angles C4'-P-C4' energy: -26.204 flat angles P-C4'-P energy: -18.634 tors. eta vs tors. theta energy: -37.383 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -603.490047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.490047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.843030 (E_RNA) where: Base-Base interactions energy: -436.034 where: short stacking energy: -162.892 Base-Backbone interact. energy: -0.001 local terms energy: -167.808945 where: bonds (distance) C4'-P energy: -26.642 bonds (distance) P-C4' energy: -28.881 flat angles C4'-P-C4' energy: -35.606 flat angles P-C4'-P energy: -25.501 tors. eta vs tors. theta energy: -51.178 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -599.240777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.240777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.385187 (E_RNA) where: Base-Base interactions energy: -435.815 where: short stacking energy: -169.516 Base-Backbone interact. energy: -0.124 local terms energy: -163.445973 where: bonds (distance) C4'-P energy: -26.345 bonds (distance) P-C4' energy: -25.542 flat angles C4'-P-C4' energy: -34.136 flat angles P-C4'-P energy: -25.813 tors. eta vs tors. theta energy: -51.610 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: 8 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -584.453688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.453688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.533666 (E_RNA) where: Base-Base interactions energy: -423.338 where: short stacking energy: -160.206 Base-Backbone interact. energy: 1.306 local terms energy: -162.501725 where: bonds (distance) C4'-P energy: -30.049 bonds (distance) P-C4' energy: -27.168 flat angles C4'-P-C4' energy: -32.441 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -49.287 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -587.078136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.078136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.232773 (E_RNA) where: Base-Base interactions energy: -423.866 where: short stacking energy: -158.757 Base-Backbone interact. energy: -0.001 local terms energy: -163.365439 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -31.951 flat angles C4'-P-C4' energy: -31.585 flat angles P-C4'-P energy: -25.140 tors. eta vs tors. theta energy: -50.235 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: 10 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -565.695348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.695348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.834147 (E_RNA) where: Base-Base interactions energy: -407.729 where: short stacking energy: -151.470 Base-Backbone interact. energy: -0.033 local terms energy: -158.072419 where: bonds (distance) C4'-P energy: -27.376 bonds (distance) P-C4' energy: -28.337 flat angles C4'-P-C4' energy: -29.984 flat angles P-C4'-P energy: -22.686 tors. eta vs tors. theta energy: -49.689 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: 1 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -536.973061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.973061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.405869 (E_RNA) where: Base-Base interactions energy: -400.760 where: short stacking energy: -151.429 Base-Backbone interact. energy: -0.136 local terms energy: -136.510621 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -24.828 flat angles C4'-P-C4' energy: -29.124 flat angles P-C4'-P energy: -16.864 tors. eta vs tors. theta energy: -39.626 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: 5 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -563.871527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.871527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.127144 (E_RNA) where: Base-Base interactions energy: -418.991 where: short stacking energy: -160.095 Base-Backbone interact. energy: -0.004 local terms energy: -145.131381 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -21.680 flat angles C4'-P-C4' energy: -31.186 flat angles P-C4'-P energy: -19.689 tors. eta vs tors. theta energy: -49.575 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: 403 Temperature: 1.250000 Total energy: -507.935904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.935904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.340861 (E_RNA) where: Base-Base interactions energy: -381.602 where: short stacking energy: -139.710 Base-Backbone interact. energy: 1.617 local terms energy: -129.356751 where: bonds (distance) C4'-P energy: -20.319 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -27.052 flat angles P-C4'-P energy: -18.161 tors. eta vs tors. theta energy: -38.989 Dist. restrs. and SS energy: 1.405 (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: 7 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -483.640635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.640635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.817969 (E_RNA) where: Base-Base interactions energy: -358.750 where: short stacking energy: -134.248 Base-Backbone interact. energy: 0.492 local terms energy: -129.202337 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -18.441 flat angles C4'-P-C4' energy: -30.130 flat angles P-C4'-P energy: -17.604 tors. eta vs tors. theta energy: -39.061 Dist. restrs. and SS energy: 3.177 (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: 6 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -501.485238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.485238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.370352 (E_RNA) where: Base-Base interactions energy: -383.920 where: short stacking energy: -144.921 Base-Backbone interact. energy: -0.742 local terms energy: -117.707776 where: bonds (distance) C4'-P energy: -19.837 bonds (distance) P-C4' energy: -22.174 flat angles C4'-P-C4' energy: -23.138 flat angles P-C4'-P energy: -13.661 tors. eta vs tors. theta energy: -38.898 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -603.854942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.854942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.923577 (E_RNA) where: Base-Base interactions energy: -443.602 where: short stacking energy: -166.966 Base-Backbone interact. energy: -0.001 local terms energy: -160.320892 where: bonds (distance) C4'-P energy: -30.214 bonds (distance) P-C4' energy: -23.858 flat angles C4'-P-C4' energy: -35.715 flat angles P-C4'-P energy: -21.246 tors. eta vs tors. theta energy: -49.287 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -592.806056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.806056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.993275 (E_RNA) where: Base-Base interactions energy: -436.402 where: short stacking energy: -169.014 Base-Backbone interact. energy: -0.005 local terms energy: -156.933152 where: bonds (distance) C4'-P energy: -20.099 bonds (distance) P-C4' energy: -29.496 flat angles C4'-P-C4' energy: -34.492 flat angles P-C4'-P energy: -21.498 tors. eta vs tors. theta energy: -51.348 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -584.882561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.882561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.016697 (E_RNA) where: Base-Base interactions energy: -428.872 where: short stacking energy: -158.571 Base-Backbone interact. energy: 0.168 local terms energy: -156.313355 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -24.506 flat angles C4'-P-C4' energy: -32.565 flat angles P-C4'-P energy: -23.894 tors. eta vs tors. theta energy: -52.479 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: 4 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -587.714678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.714678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.954598 (E_RNA) where: Base-Base interactions energy: -425.299 where: short stacking energy: -160.505 Base-Backbone interact. energy: -0.014 local terms energy: -162.641408 where: bonds (distance) C4'-P energy: -28.421 bonds (distance) P-C4' energy: -28.085 flat angles C4'-P-C4' energy: -33.284 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: -50.902 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -543.578313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.578313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.422610 (E_RNA) where: Base-Base interactions energy: -404.185 where: short stacking energy: -146.767 Base-Backbone interact. energy: -0.699 local terms energy: -139.538528 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -24.840 flat angles C4'-P-C4' energy: -28.252 flat angles P-C4'-P energy: -23.660 tors. eta vs tors. theta energy: -36.435 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -565.407138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.407138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.441219 (E_RNA) where: Base-Base interactions energy: -420.080 where: short stacking energy: -155.635 Base-Backbone interact. energy: -0.020 local terms energy: -145.358235 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -28.215 flat angles P-C4'-P energy: -20.764 tors. eta vs tors. theta energy: -49.112 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -561.144504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.144504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.915826 (E_RNA) where: Base-Base interactions energy: -405.759 where: short stacking energy: -158.284 Base-Backbone interact. energy: -0.158 local terms energy: -155.999265 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -28.832 flat angles C4'-P-C4' energy: -29.497 flat angles P-C4'-P energy: -21.193 tors. eta vs tors. theta energy: -49.627 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -497.463656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.463656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.904428 (E_RNA) where: Base-Base interactions energy: -374.195 where: short stacking energy: -135.094 Base-Backbone interact. energy: -0.087 local terms energy: -126.622851 where: bonds (distance) C4'-P energy: -17.038 bonds (distance) P-C4' energy: -25.023 flat angles C4'-P-C4' energy: -27.883 flat angles P-C4'-P energy: -19.876 tors. eta vs tors. theta energy: -36.802 Dist. restrs. and SS energy: 3.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -493.890883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.890883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.845545 (E_RNA) where: Base-Base interactions energy: -376.306 where: short stacking energy: -137.654 Base-Backbone interact. energy: 0.601 local terms energy: -120.587329 where: bonds (distance) C4'-P energy: -22.581 bonds (distance) P-C4' energy: -25.615 flat angles C4'-P-C4' energy: -21.890 flat angles P-C4'-P energy: -17.180 tors. eta vs tors. theta energy: -33.321 Dist. restrs. and SS energy: 1.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.447 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -498.551339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.551339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.548607 (E_RNA) where: Base-Base interactions energy: -366.938 where: short stacking energy: -138.977 Base-Backbone interact. energy: -0.608 local terms energy: -135.002772 where: bonds (distance) C4'-P energy: -25.997 bonds (distance) P-C4' energy: -20.814 flat angles C4'-P-C4' energy: -29.706 flat angles P-C4'-P energy: -18.585 tors. eta vs tors. theta energy: -39.901 Dist. restrs. and SS energy: 3.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -605.745498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.745498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.629053 (E_RNA) where: Base-Base interactions energy: -437.036 where: short stacking energy: -164.429 Base-Backbone interact. energy: -0.788 local terms energy: -168.805875 where: bonds (distance) C4'-P energy: -28.475 bonds (distance) P-C4' energy: -31.676 flat angles C4'-P-C4' energy: -33.084 flat angles P-C4'-P energy: -25.547 tors. eta vs tors. theta energy: -50.026 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: 2, replica: 8 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -599.326892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.326892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.534614 (E_RNA) where: Base-Base interactions energy: -441.727 where: short stacking energy: -170.991 Base-Backbone interact. energy: -0.045 local terms energy: -157.762891 where: bonds (distance) C4'-P energy: -25.711 bonds (distance) P-C4' energy: -26.979 flat angles C4'-P-C4' energy: -31.730 flat angles P-C4'-P energy: -23.034 tors. eta vs tors. theta energy: -50.310 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -586.583584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.583584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.759300 (E_RNA) where: Base-Base interactions energy: -428.240 where: short stacking energy: -159.134 Base-Backbone interact. energy: -0.001 local terms energy: -160.838634 where: bonds (distance) C4'-P energy: -28.199 bonds (distance) P-C4' energy: -27.888 flat angles C4'-P-C4' energy: -31.558 flat angles P-C4'-P energy: -25.826 tors. eta vs tors. theta energy: -47.368 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.321 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -590.735397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.735397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.941985 (E_RNA) where: Base-Base interactions energy: -428.417 where: short stacking energy: -163.043 Base-Backbone interact. energy: -0.043 local terms energy: -162.481735 where: bonds (distance) C4'-P energy: -24.633 bonds (distance) P-C4' energy: -30.711 flat angles C4'-P-C4' energy: -34.291 flat angles P-C4'-P energy: -22.490 tors. eta vs tors. theta energy: -50.356 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: 1 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -552.749526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.749526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.462008 (E_RNA) where: Base-Base interactions energy: -405.835 where: short stacking energy: -144.538 Base-Backbone interact. energy: -1.710 local terms energy: -145.917392 where: bonds (distance) C4'-P energy: -32.094 bonds (distance) P-C4' energy: -22.962 flat angles C4'-P-C4' energy: -30.885 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: -38.727 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -574.897600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.897600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.172440 (E_RNA) where: Base-Base interactions energy: -436.154 where: short stacking energy: -163.695 Base-Backbone interact. energy: -0.043 local terms energy: -138.976001 where: bonds (distance) C4'-P energy: -18.628 bonds (distance) P-C4' energy: -21.198 flat angles C4'-P-C4' energy: -27.172 flat angles P-C4'-P energy: -22.611 tors. eta vs tors. theta energy: -49.367 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: 10 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -565.613707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.613707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.870759 (E_RNA) where: Base-Base interactions energy: -424.121 where: short stacking energy: -158.606 Base-Backbone interact. energy: -0.070 local terms energy: -141.679814 where: bonds (distance) C4'-P energy: -22.968 bonds (distance) P-C4' energy: -22.619 flat angles C4'-P-C4' energy: -29.564 flat angles P-C4'-P energy: -18.832 tors. eta vs tors. theta energy: -47.697 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -495.445385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.445385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.861482 (E_RNA) where: Base-Base interactions energy: -364.808 where: short stacking energy: -139.508 Base-Backbone interact. energy: -0.491 local terms energy: -132.562809 where: bonds (distance) C4'-P energy: -24.954 bonds (distance) P-C4' energy: -24.096 flat angles C4'-P-C4' energy: -25.600 flat angles P-C4'-P energy: -20.774 tors. eta vs tors. theta energy: -37.139 Dist. restrs. and SS energy: 2.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -487.158869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.158869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.154044 (E_RNA) where: Base-Base interactions energy: -372.813 where: short stacking energy: -137.918 Base-Backbone interact. energy: 0.722 local terms energy: -117.063191 where: bonds (distance) C4'-P energy: -17.248 bonds (distance) P-C4' energy: -17.124 flat angles C4'-P-C4' energy: -27.090 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -32.862 Dist. restrs. and SS energy: 1.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -495.835538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.835538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.280904 (E_RNA) where: Base-Base interactions energy: -364.945 where: short stacking energy: -132.982 Base-Backbone interact. energy: -0.190 local terms energy: -132.145423 where: bonds (distance) C4'-P energy: -21.456 bonds (distance) P-C4' energy: -20.434 flat angles C4'-P-C4' energy: -24.982 flat angles P-C4'-P energy: -23.034 tors. eta vs tors. theta energy: -42.239 Dist. restrs. and SS energy: 1.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -600.669097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.669097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.003042 (E_RNA) where: Base-Base interactions energy: -434.998 where: short stacking energy: -167.880 Base-Backbone interact. energy: -0.002 local terms energy: -166.150191 where: bonds (distance) C4'-P energy: -24.561 bonds (distance) P-C4' energy: -31.076 flat angles C4'-P-C4' energy: -32.449 flat angles P-C4'-P energy: -28.389 tors. eta vs tors. theta energy: -49.675 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -592.874828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.874828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.368466 (E_RNA) where: Base-Base interactions energy: -428.187 where: short stacking energy: -163.594 Base-Backbone interact. energy: -0.174 local terms energy: -165.006864 where: bonds (distance) C4'-P energy: -26.576 bonds (distance) P-C4' energy: -27.401 flat angles C4'-P-C4' energy: -35.174 flat angles P-C4'-P energy: -26.570 tors. eta vs tors. theta energy: -49.285 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -583.773731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.773731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.110916 (E_RNA) where: Base-Base interactions energy: -425.885 where: short stacking energy: -163.196 Base-Backbone interact. energy: -0.025 local terms energy: -158.986430 where: bonds (distance) C4'-P energy: -24.486 bonds (distance) P-C4' energy: -30.124 flat angles C4'-P-C4' energy: -31.825 flat angles P-C4'-P energy: -23.217 tors. eta vs tors. theta energy: -49.334 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.785 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -583.221018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.221018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.496493 (E_RNA) where: Base-Base interactions energy: -423.372 where: short stacking energy: -157.796 Base-Backbone interact. energy: -0.001 local terms energy: -160.123812 where: bonds (distance) C4'-P energy: -27.543 bonds (distance) P-C4' energy: -25.837 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -51.222 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: 5 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -595.526360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.526360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.640866 (E_RNA) where: Base-Base interactions energy: -430.073 where: short stacking energy: -170.989 Base-Backbone interact. energy: -0.001 local terms energy: -165.566545 where: bonds (distance) C4'-P energy: -23.541 bonds (distance) P-C4' energy: -33.845 flat angles C4'-P-C4' energy: -33.758 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -52.141 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: 1 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -535.942121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.942121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.483501 (E_RNA) where: Base-Base interactions energy: -400.785 where: short stacking energy: -145.693 Base-Backbone interact. energy: 1.220 local terms energy: -136.918575 where: bonds (distance) C4'-P energy: -21.185 bonds (distance) P-C4' energy: -28.216 flat angles C4'-P-C4' energy: -28.423 flat angles P-C4'-P energy: -20.891 tors. eta vs tors. theta energy: -38.204 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -567.182008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.182008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.676280 (E_RNA) where: Base-Base interactions energy: -414.171 where: short stacking energy: -159.185 Base-Backbone interact. energy: -0.001 local terms energy: -153.504463 where: bonds (distance) C4'-P energy: -21.478 bonds (distance) P-C4' energy: -31.916 flat angles C4'-P-C4' energy: -29.917 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -50.205 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -517.610328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.610328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.285476 (E_RNA) where: Base-Base interactions energy: -380.927 where: short stacking energy: -136.899 Base-Backbone interact. energy: -0.031 local terms energy: -138.368782 where: bonds (distance) C4'-P energy: -26.080 bonds (distance) P-C4' energy: -29.402 flat angles C4'-P-C4' energy: -23.976 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -35.376 Dist. restrs. and SS energy: 1.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -484.951823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.951823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.163136 (E_RNA) where: Base-Base interactions energy: -367.389 where: short stacking energy: -130.225 Base-Backbone interact. energy: -0.007 local terms energy: -119.766765 where: bonds (distance) C4'-P energy: -24.146 bonds (distance) P-C4' energy: -18.195 flat angles C4'-P-C4' energy: -25.358 flat angles P-C4'-P energy: -17.063 tors. eta vs tors. theta energy: -35.006 Dist. restrs. and SS energy: 2.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -501.306883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.306883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.924767 (E_RNA) where: Base-Base interactions energy: -368.677 where: short stacking energy: -137.410 Base-Backbone interact. energy: -0.003 local terms energy: -136.245308 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -22.207 flat angles C4'-P-C4' energy: -23.641 flat angles P-C4'-P energy: -25.680 tors. eta vs tors. theta energy: -41.556 Dist. restrs. and SS energy: 3.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -600.968362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.968362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.188279 (E_RNA) where: Base-Base interactions energy: -434.214 where: short stacking energy: -164.544 Base-Backbone interact. energy: -0.000 local terms energy: -166.973664 where: bonds (distance) C4'-P energy: -26.862 bonds (distance) P-C4' energy: -25.584 flat angles C4'-P-C4' energy: -35.737 flat angles P-C4'-P energy: -26.895 tors. eta vs tors. theta energy: -51.895 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -593.124695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.124695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.232457 (E_RNA) where: Base-Base interactions energy: -433.585 where: short stacking energy: -161.879 Base-Backbone interact. energy: -0.016 local terms energy: -159.632269 where: bonds (distance) C4'-P energy: -22.045 bonds (distance) P-C4' energy: -30.491 flat angles C4'-P-C4' energy: -33.248 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: -52.051 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -585.471488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.471488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.580181 (E_RNA) where: Base-Base interactions energy: -423.971 where: short stacking energy: -160.892 Base-Backbone interact. energy: -0.004 local terms energy: -161.604750 where: bonds (distance) C4'-P energy: -27.606 bonds (distance) P-C4' energy: -26.744 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -27.383 tors. eta vs tors. theta energy: -49.458 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: 5 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -587.891814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.891814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.058718 (E_RNA) where: Base-Base interactions energy: -428.975 where: short stacking energy: -162.336 Base-Backbone interact. energy: -0.123 local terms energy: -158.961053 where: bonds (distance) C4'-P energy: -23.793 bonds (distance) P-C4' energy: -28.011 flat angles C4'-P-C4' energy: -33.203 flat angles P-C4'-P energy: -25.814 tors. eta vs tors. theta energy: -48.140 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -583.229352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.229352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.709897 (E_RNA) where: Base-Base interactions energy: -422.871 where: short stacking energy: -157.509 Base-Backbone interact. energy: -0.001 local terms energy: -160.837962 where: bonds (distance) C4'-P energy: -27.113 bonds (distance) P-C4' energy: -29.377 flat angles C4'-P-C4' energy: -31.517 flat angles P-C4'-P energy: -23.880 tors. eta vs tors. theta energy: -48.951 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -568.517998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.517998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.806933 (E_RNA) where: Base-Base interactions energy: -416.441 where: short stacking energy: -160.150 Base-Backbone interact. energy: -0.038 local terms energy: -152.328252 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -24.884 flat angles C4'-P-C4' energy: -32.120 flat angles P-C4'-P energy: -21.637 tors. eta vs tors. theta energy: -50.441 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: 1 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -533.106059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.106059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.385506 (E_RNA) where: Base-Base interactions energy: -388.604 where: short stacking energy: -143.321 Base-Backbone interact. energy: -0.342 local terms energy: -145.439259 where: bonds (distance) C4'-P energy: -28.893 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -29.544 flat angles P-C4'-P energy: -21.889 tors. eta vs tors. theta energy: -41.792 Dist. restrs. and SS energy: 1.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -490.977369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.977369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.526977 (E_RNA) where: Base-Base interactions energy: -373.093 where: short stacking energy: -135.547 Base-Backbone interact. energy: -0.049 local terms energy: -120.385099 where: bonds (distance) C4'-P energy: -23.909 bonds (distance) P-C4' energy: -12.602 flat angles C4'-P-C4' energy: -28.424 flat angles P-C4'-P energy: -16.738 tors. eta vs tors. theta energy: -38.713 Dist. restrs. and SS energy: 2.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -499.626350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.626350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.980641 (E_RNA) where: Base-Base interactions energy: -367.920 where: short stacking energy: -139.597 Base-Backbone interact. energy: 0.913 local terms energy: -136.973681 where: bonds (distance) C4'-P energy: -26.240 bonds (distance) P-C4' energy: -22.060 flat angles C4'-P-C4' energy: -25.240 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: -41.437 Dist. restrs. and SS energy: 4.354 (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: 6 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -495.672178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.672178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.070733 (E_RNA) where: Base-Base interactions energy: -366.849 where: short stacking energy: -133.398 Base-Backbone interact. energy: 0.481 local terms energy: -133.846874 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -26.157 flat angles C4'-P-C4' energy: -24.196 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -39.296 Dist. restrs. and SS energy: 4.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -601.216512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.216512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.804566 (E_RNA) where: Base-Base interactions energy: -436.227 where: short stacking energy: -163.671 Base-Backbone interact. energy: -0.017 local terms energy: -165.560573 where: bonds (distance) C4'-P energy: -27.075 bonds (distance) P-C4' energy: -32.544 flat angles C4'-P-C4' energy: -32.461 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -51.786 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: 2, replica: 3 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -587.933722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.933722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.166917 (E_RNA) where: Base-Base interactions energy: -435.679 where: short stacking energy: -167.486 Base-Backbone interact. energy: -0.001 local terms energy: -152.486978 where: bonds (distance) C4'-P energy: -27.580 bonds (distance) P-C4' energy: -24.655 flat angles C4'-P-C4' energy: -32.003 flat angles P-C4'-P energy: -19.607 tors. eta vs tors. theta energy: -48.642 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: 5 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -598.828953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.828953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.187124 (E_RNA) where: Base-Base interactions energy: -437.105 where: short stacking energy: -163.834 Base-Backbone interact. energy: -0.016 local terms energy: -162.095170 where: bonds (distance) C4'-P energy: -21.162 bonds (distance) P-C4' energy: -30.977 flat angles C4'-P-C4' energy: -32.798 flat angles P-C4'-P energy: -27.537 tors. eta vs tors. theta energy: -49.621 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -591.286059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.286059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.457746 (E_RNA) where: Base-Base interactions energy: -431.082 where: short stacking energy: -164.264 Base-Backbone interact. energy: -0.003 local terms energy: -160.770029 where: bonds (distance) C4'-P energy: -24.234 bonds (distance) P-C4' energy: -28.683 flat angles C4'-P-C4' energy: -34.963 flat angles P-C4'-P energy: -22.358 tors. eta vs tors. theta energy: -50.532 Dist. restrs. and SS energy: 0.172 (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: 408 Temperature: 1.100000 Total energy: -575.009038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.009038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.626002 (E_RNA) where: Base-Base interactions energy: -422.110 where: short stacking energy: -161.154 Base-Backbone interact. energy: -0.023 local terms energy: -153.609104 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -28.762 flat angles C4'-P-C4' energy: -27.277 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -49.794 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -578.513754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.513754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.691823 (E_RNA) where: Base-Base interactions energy: -417.956 where: short stacking energy: -158.517 Base-Backbone interact. energy: -0.002 local terms energy: -160.733055 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -24.982 flat angles C4'-P-C4' energy: -33.482 flat angles P-C4'-P energy: -25.697 tors. eta vs tors. theta energy: -50.345 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -499.401098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.401098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.603336 (E_RNA) where: Base-Base interactions energy: -375.023 where: short stacking energy: -140.323 Base-Backbone interact. energy: -0.148 local terms energy: -129.432910 where: bonds (distance) C4'-P energy: -21.904 bonds (distance) P-C4' energy: -20.690 flat angles C4'-P-C4' energy: -30.288 flat angles P-C4'-P energy: -22.917 tors. eta vs tors. theta energy: -33.633 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: 8, replica: 1 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -525.245768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.245768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.423277 (E_RNA) where: Base-Base interactions energy: -393.289 where: short stacking energy: -141.129 Base-Backbone interact. energy: 0.092 local terms energy: -133.226812 where: bonds (distance) C4'-P energy: -21.930 bonds (distance) P-C4' energy: -22.107 flat angles C4'-P-C4' energy: -29.531 flat angles P-C4'-P energy: -23.322 tors. eta vs tors. theta energy: -36.336 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -494.008476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.008476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.741078 (E_RNA) where: Base-Base interactions energy: -370.892 where: short stacking energy: -133.445 Base-Backbone interact. energy: -0.011 local terms energy: -124.509910 where: bonds (distance) C4'-P energy: -20.401 bonds (distance) P-C4' energy: -24.424 flat angles C4'-P-C4' energy: -24.937 flat angles P-C4'-P energy: -13.115 tors. eta vs tors. theta energy: -41.634 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.673 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -484.814489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.814489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.671864 (E_RNA) where: Base-Base interactions energy: -366.123 where: short stacking energy: -127.400 Base-Backbone interact. energy: -0.072 local terms energy: -119.476431 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -22.587 flat angles C4'-P-C4' energy: -21.225 flat angles P-C4'-P energy: -18.353 tors. eta vs tors. theta energy: -32.936 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: 1, replica: 8 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -608.437724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.437724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.692004 (E_RNA) where: Base-Base interactions energy: -441.709 where: short stacking energy: -170.176 Base-Backbone interact. energy: -0.002 local terms energy: -166.980632 where: bonds (distance) C4'-P energy: -27.956 bonds (distance) P-C4' energy: -30.212 flat angles C4'-P-C4' energy: -32.719 flat angles P-C4'-P energy: -26.205 tors. eta vs tors. theta energy: -49.888 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -598.558089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.558089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.692920 (E_RNA) where: Base-Base interactions energy: -438.709 where: short stacking energy: -168.722 Base-Backbone interact. energy: -0.000 local terms energy: -159.983309 where: bonds (distance) C4'-P energy: -26.205 bonds (distance) P-C4' energy: -21.453 flat angles C4'-P-C4' energy: -34.540 flat angles P-C4'-P energy: -26.584 tors. eta vs tors. theta energy: -51.201 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -586.793323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.793323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.041351 (E_RNA) where: Base-Base interactions energy: -435.827 where: short stacking energy: -162.373 Base-Backbone interact. energy: -0.000 local terms energy: -152.389496 where: bonds (distance) C4'-P energy: -24.224 bonds (distance) P-C4' energy: -24.402 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -22.939 tors. eta vs tors. theta energy: -50.146 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.176 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -585.563340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.563340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.962358 (E_RNA) where: Base-Base interactions energy: -429.353 where: short stacking energy: -162.561 Base-Backbone interact. energy: -0.245 local terms energy: -157.028037 where: bonds (distance) C4'-P energy: -23.612 bonds (distance) P-C4' energy: -24.760 flat angles C4'-P-C4' energy: -33.757 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -51.598 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.663 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -578.252313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.252313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.606243 (E_RNA) where: Base-Base interactions energy: -428.877 where: short stacking energy: -159.154 Base-Backbone interact. energy: -0.002 local terms energy: -149.727001 where: bonds (distance) C4'-P energy: -23.909 bonds (distance) P-C4' energy: -23.320 flat angles C4'-P-C4' energy: -23.723 flat angles P-C4'-P energy: -28.834 tors. eta vs tors. theta energy: -49.940 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: 4 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -567.946200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.946200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.277591 (E_RNA) where: Base-Base interactions energy: -421.159 where: short stacking energy: -159.108 Base-Backbone interact. energy: -0.124 local terms energy: -146.994199 where: bonds (distance) C4'-P energy: -22.947 bonds (distance) P-C4' energy: -28.431 flat angles C4'-P-C4' energy: -28.314 flat angles P-C4'-P energy: -19.071 tors. eta vs tors. theta energy: -48.232 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -510.758472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.758472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.839449 (E_RNA) where: Base-Base interactions energy: -378.421 where: short stacking energy: -143.975 Base-Backbone interact. energy: -0.484 local terms energy: -135.934560 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -26.889 flat angles C4'-P-C4' energy: -25.977 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: -36.272 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: 8, replica: 1 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -526.217244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.217244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.640678 (E_RNA) where: Base-Base interactions energy: -397.466 where: short stacking energy: -152.516 Base-Backbone interact. energy: -0.713 local terms energy: -128.461371 where: bonds (distance) C4'-P energy: -18.308 bonds (distance) P-C4' energy: -23.421 flat angles C4'-P-C4' energy: -28.724 flat angles P-C4'-P energy: -16.864 tors. eta vs tors. theta energy: -41.144 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -506.304128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.304128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.892010 (E_RNA) where: Base-Base interactions energy: -368.642 where: short stacking energy: -135.757 Base-Backbone interact. energy: -0.424 local terms energy: -138.826296 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -28.169 flat angles C4'-P-C4' energy: -28.275 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: -38.021 Dist. restrs. and SS energy: 1.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -488.728337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.728337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.096161 (E_RNA) where: Base-Base interactions energy: -359.721 where: short stacking energy: -141.649 Base-Backbone interact. energy: -0.096 local terms energy: -132.278751 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -25.500 flat angles C4'-P-C4' energy: -22.970 flat angles P-C4'-P energy: -19.825 tors. eta vs tors. theta energy: -38.138 Dist. restrs. and SS energy: 3.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -600.405938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.405938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.495662 (E_RNA) where: Base-Base interactions energy: -431.651 where: short stacking energy: -165.421 Base-Backbone interact. energy: -0.001 local terms energy: -169.665876 where: bonds (distance) C4'-P energy: -29.629 bonds (distance) P-C4' energy: -24.615 flat angles C4'-P-C4' energy: -35.235 flat angles P-C4'-P energy: -28.337 tors. eta vs tors. theta energy: -51.850 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.822 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -613.108255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.108255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.300804 (E_RNA) where: Base-Base interactions energy: -442.557 where: short stacking energy: -170.357 Base-Backbone interact. energy: -0.239 local terms energy: -170.505057 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -33.535 flat angles C4'-P-C4' energy: -33.263 flat angles P-C4'-P energy: -24.392 tors. eta vs tors. theta energy: -52.261 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -584.923987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.923987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.248442 (E_RNA) where: Base-Base interactions energy: -425.807 where: short stacking energy: -159.107 Base-Backbone interact. energy: -0.004 local terms energy: -159.437821 where: bonds (distance) C4'-P energy: -30.415 bonds (distance) P-C4' energy: -29.868 flat angles C4'-P-C4' energy: -27.585 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -48.485 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: 2 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -582.685543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.685543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.188052 (E_RNA) where: Base-Base interactions energy: -426.454 where: short stacking energy: -163.447 Base-Backbone interact. energy: -0.239 local terms energy: -157.510919 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -26.843 flat angles C4'-P-C4' energy: -33.377 flat angles P-C4'-P energy: -24.737 tors. eta vs tors. theta energy: -49.783 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.016 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -569.930371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.930371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.416194 (E_RNA) where: Base-Base interactions energy: -419.214 where: short stacking energy: -161.442 Base-Backbone interact. energy: -0.719 local terms energy: -151.213372 where: bonds (distance) C4'-P energy: -18.548 bonds (distance) P-C4' energy: -29.047 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -48.824 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.730 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -574.164623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.164623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.409265 (E_RNA) where: Base-Base interactions energy: -424.826 where: short stacking energy: -158.031 Base-Backbone interact. energy: -0.004 local terms energy: -149.579897 where: bonds (distance) C4'-P energy: -23.633 bonds (distance) P-C4' energy: -28.227 flat angles C4'-P-C4' energy: -28.047 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -47.170 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: 1 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -521.836368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.836368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.278772 (E_RNA) where: Base-Base interactions energy: -385.923 where: short stacking energy: -141.011 Base-Backbone interact. energy: -0.288 local terms energy: -137.067812 where: bonds (distance) C4'-P energy: -30.455 bonds (distance) P-C4' energy: -21.464 flat angles C4'-P-C4' energy: -24.443 flat angles P-C4'-P energy: -22.371 tors. eta vs tors. theta energy: -38.334 Dist. restrs. and SS energy: 1.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -501.959622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.959622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.962697 (E_RNA) where: Base-Base interactions energy: -381.228 where: short stacking energy: -137.524 Base-Backbone interact. energy: 2.409 local terms energy: -124.144033 where: bonds (distance) C4'-P energy: -18.362 bonds (distance) P-C4' energy: -20.741 flat angles C4'-P-C4' energy: -25.481 flat angles P-C4'-P energy: -23.434 tors. eta vs tors. theta energy: -36.126 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -499.181540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.181540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.423950 (E_RNA) where: Base-Base interactions energy: -366.474 where: short stacking energy: -139.518 Base-Backbone interact. energy: -0.692 local terms energy: -138.257178 where: bonds (distance) C4'-P energy: -25.323 bonds (distance) P-C4' energy: -27.847 flat angles C4'-P-C4' energy: -25.981 flat angles P-C4'-P energy: -18.483 tors. eta vs tors. theta energy: -40.623 Dist. restrs. and SS energy: 6.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -488.323447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.323447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.385406 (E_RNA) where: Base-Base interactions energy: -371.407 where: short stacking energy: -128.970 Base-Backbone interact. energy: -0.323 local terms energy: -117.654884 where: bonds (distance) C4'-P energy: -21.886 bonds (distance) P-C4' energy: -18.496 flat angles C4'-P-C4' energy: -26.585 flat angles P-C4'-P energy: -14.338 tors. eta vs tors. theta energy: -36.350 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -598.985884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.985884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.385355 (E_RNA) where: Base-Base interactions energy: -437.056 where: short stacking energy: -166.911 Base-Backbone interact. energy: -0.002 local terms energy: -162.327937 where: bonds (distance) C4'-P energy: -28.206 bonds (distance) P-C4' energy: -26.135 flat angles C4'-P-C4' energy: -34.349 flat angles P-C4'-P energy: -25.342 tors. eta vs tors. theta energy: -48.296 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -607.849528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.849528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.049446 (E_RNA) where: Base-Base interactions energy: -445.603 where: short stacking energy: -170.486 Base-Backbone interact. energy: -0.003 local terms energy: -162.444105 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -28.414 flat angles C4'-P-C4' energy: -33.408 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -49.932 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -584.915283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.915283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.158330 (E_RNA) where: Base-Base interactions energy: -427.821 where: short stacking energy: -158.390 Base-Backbone interact. energy: -0.001 local terms energy: -158.153595 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -30.977 flat angles C4'-P-C4' energy: -31.637 flat angles P-C4'-P energy: -22.062 tors. eta vs tors. theta energy: -49.065 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.817 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -593.301014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.301014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.413303 (E_RNA) where: Base-Base interactions energy: -427.007 where: short stacking energy: -165.889 Base-Backbone interact. energy: -0.001 local terms energy: -166.430207 where: bonds (distance) C4'-P energy: -27.118 bonds (distance) P-C4' energy: -31.573 flat angles C4'-P-C4' energy: -31.340 flat angles P-C4'-P energy: -25.037 tors. eta vs tors. theta energy: -51.362 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -574.420532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.420532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.655510 (E_RNA) where: Base-Base interactions energy: -419.844 where: short stacking energy: -159.494 Base-Backbone interact. energy: -0.059 local terms energy: -154.751944 where: bonds (distance) C4'-P energy: -25.173 bonds (distance) P-C4' energy: -31.118 flat angles C4'-P-C4' energy: -29.477 flat angles P-C4'-P energy: -22.680 tors. eta vs tors. theta energy: -46.304 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -567.228427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.228427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.819828 (E_RNA) where: Base-Base interactions energy: -415.667 where: short stacking energy: -152.097 Base-Backbone interact. energy: -0.156 local terms energy: -151.996873 where: bonds (distance) C4'-P energy: -29.054 bonds (distance) P-C4' energy: -21.492 flat angles C4'-P-C4' energy: -30.860 flat angles P-C4'-P energy: -21.070 tors. eta vs tors. theta energy: -49.521 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: 7, replica: 1 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -526.724902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.724902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.151610 (E_RNA) where: Base-Base interactions energy: -392.496 where: short stacking energy: -141.888 Base-Backbone interact. energy: 0.121 local terms energy: -134.776371 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -25.158 flat angles C4'-P-C4' energy: -23.531 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -40.312 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: -503.926092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.926092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.392307 (E_RNA) where: Base-Base interactions energy: -376.047 where: short stacking energy: -137.162 Base-Backbone interact. energy: 3.479 local terms energy: -133.824363 where: bonds (distance) C4'-P energy: -23.437 bonds (distance) P-C4' energy: -31.509 flat angles C4'-P-C4' energy: -26.335 flat angles P-C4'-P energy: -17.853 tors. eta vs tors. theta energy: -34.690 Dist. restrs. and SS energy: 2.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -492.504364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.504364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.130803 (E_RNA) where: Base-Base interactions energy: -373.863 where: short stacking energy: -138.997 Base-Backbone interact. energy: 0.131 local terms energy: -121.399006 where: bonds (distance) C4'-P energy: -17.123 bonds (distance) P-C4' energy: -20.603 flat angles C4'-P-C4' energy: -22.076 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -39.097 Dist. restrs. and SS energy: 2.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -473.940973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.940973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.195304 (E_RNA) where: Base-Base interactions energy: -367.899 where: short stacking energy: -131.089 Base-Backbone interact. energy: 0.617 local terms energy: -110.913582 where: bonds (distance) C4'-P energy: -13.118 bonds (distance) P-C4' energy: -16.816 flat angles C4'-P-C4' energy: -27.492 flat angles P-C4'-P energy: -17.849 tors. eta vs tors. theta energy: -35.638 Dist. restrs. and SS energy: 4.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -614.626084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.626084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.827130 (E_RNA) where: Base-Base interactions energy: -443.998 where: short stacking energy: -170.110 Base-Backbone interact. energy: -0.000 local terms energy: -170.829148 where: bonds (distance) C4'-P energy: -30.693 bonds (distance) P-C4' energy: -32.367 flat angles C4'-P-C4' energy: -32.264 flat angles P-C4'-P energy: -24.352 tors. eta vs tors. theta energy: -51.153 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: 3 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -600.476798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.476798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.650150 (E_RNA) where: Base-Base interactions energy: -434.777 where: short stacking energy: -170.832 Base-Backbone interact. energy: -0.043 local terms energy: -165.830694 where: bonds (distance) C4'-P energy: -23.409 bonds (distance) P-C4' energy: -32.327 flat angles C4'-P-C4' energy: -34.574 flat angles P-C4'-P energy: -26.312 tors. eta vs tors. theta energy: -49.208 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -595.437707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.437707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.661517 (E_RNA) where: Base-Base interactions energy: -437.484 where: short stacking energy: -162.975 Base-Backbone interact. energy: -0.000 local terms energy: -158.177148 where: bonds (distance) C4'-P energy: -27.265 bonds (distance) P-C4' energy: -24.496 flat angles C4'-P-C4' energy: -30.883 flat angles P-C4'-P energy: -25.676 tors. eta vs tors. theta energy: -49.857 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: 5 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -577.912038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.912038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.168902 (E_RNA) where: Base-Base interactions energy: -426.065 where: short stacking energy: -158.355 Base-Backbone interact. energy: -0.009 local terms energy: -152.094090 where: bonds (distance) C4'-P energy: -30.639 bonds (distance) P-C4' energy: -24.165 flat angles C4'-P-C4' energy: -30.134 flat angles P-C4'-P energy: -16.080 tors. eta vs tors. theta energy: -51.075 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -589.668250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.668250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.799660 (E_RNA) where: Base-Base interactions energy: -429.442 where: short stacking energy: -164.239 Base-Backbone interact. energy: -0.001 local terms energy: -160.356481 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -30.771 flat angles C4'-P-C4' energy: -28.047 flat angles P-C4'-P energy: -24.854 tors. eta vs tors. theta energy: -50.530 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -581.900699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.900699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.119884 (E_RNA) where: Base-Base interactions energy: -433.201 where: short stacking energy: -161.743 Base-Backbone interact. energy: 0.030 local terms energy: -148.948498 where: bonds (distance) C4'-P energy: -26.191 bonds (distance) P-C4' energy: -21.711 flat angles C4'-P-C4' energy: -28.667 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -51.587 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -528.734132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.734132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.614191 (E_RNA) where: Base-Base interactions energy: -392.522 where: short stacking energy: -139.806 Base-Backbone interact. energy: 0.637 local terms energy: -137.729215 where: bonds (distance) C4'-P energy: -21.553 bonds (distance) P-C4' energy: -27.907 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -18.485 tors. eta vs tors. theta energy: -39.875 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -505.953303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.953303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.779473 (E_RNA) where: Base-Base interactions energy: -385.067 where: short stacking energy: -139.486 Base-Backbone interact. energy: 1.588 local terms energy: -124.382202 where: bonds (distance) C4'-P energy: -16.860 bonds (distance) P-C4' energy: -22.558 flat angles C4'-P-C4' energy: -28.115 flat angles P-C4'-P energy: -22.976 tors. eta vs tors. theta energy: -33.873 Dist. restrs. and SS energy: 1.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -493.890878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.890878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.908052 (E_RNA) where: Base-Base interactions energy: -377.771 where: short stacking energy: -143.249 Base-Backbone interact. energy: -0.073 local terms energy: -119.063180 where: bonds (distance) C4'-P energy: -19.582 bonds (distance) P-C4' energy: -15.988 flat angles C4'-P-C4' energy: -29.760 flat angles P-C4'-P energy: -15.272 tors. eta vs tors. theta energy: -38.461 Dist. restrs. and SS energy: 3.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -495.232621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.232621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.454617 (E_RNA) where: Base-Base interactions energy: -362.665 where: short stacking energy: -131.742 Base-Backbone interact. energy: 0.299 local terms energy: -135.227188 where: bonds (distance) C4'-P energy: -25.500 bonds (distance) P-C4' energy: -24.369 flat angles C4'-P-C4' energy: -29.658 flat angles P-C4'-P energy: -17.297 tors. eta vs tors. theta energy: -38.403 Dist. restrs. and SS energy: 2.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -613.491234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.491234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.707121 (E_RNA) where: Base-Base interactions energy: -441.856 where: short stacking energy: -169.975 Base-Backbone interact. energy: -0.122 local terms energy: -171.728438 where: bonds (distance) C4'-P energy: -29.480 bonds (distance) P-C4' energy: -32.219 flat angles C4'-P-C4' energy: -33.006 flat angles P-C4'-P energy: -24.838 tors. eta vs tors. theta energy: -52.185 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: 3 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -595.482384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.482384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.607839 (E_RNA) where: Base-Base interactions energy: -440.221 where: short stacking energy: -169.931 Base-Backbone interact. energy: -0.001 local terms energy: -155.618914 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -27.569 flat angles C4'-P-C4' energy: -30.392 flat angles P-C4'-P energy: -23.545 tors. eta vs tors. theta energy: -49.740 Dist. restrs. and SS energy: 0.125 (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: 413 Temperature: 1.000000 Total energy: -590.760165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.760165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.930484 (E_RNA) where: Base-Base interactions energy: -434.980 where: short stacking energy: -162.441 Base-Backbone interact. energy: -0.002 local terms energy: -155.948569 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -30.806 flat angles C4'-P-C4' energy: -31.652 flat angles P-C4'-P energy: -20.339 tors. eta vs tors. theta energy: -51.012 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -578.306068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.306068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.464966 (E_RNA) where: Base-Base interactions energy: -428.692 where: short stacking energy: -163.020 Base-Backbone interact. energy: -0.002 local terms energy: -149.770780 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -26.089 flat angles C4'-P-C4' energy: -29.820 flat angles P-C4'-P energy: -23.846 tors. eta vs tors. theta energy: -47.664 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -577.818273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.818273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.307225 (E_RNA) where: Base-Base interactions energy: -422.585 where: short stacking energy: -159.229 Base-Backbone interact. energy: -0.309 local terms energy: -155.412720 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -26.202 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -49.994 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -525.159627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.159627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.101071 (E_RNA) where: Base-Base interactions energy: -384.436 where: short stacking energy: -136.952 Base-Backbone interact. energy: -0.560 local terms energy: -141.104879 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -25.640 flat angles C4'-P-C4' energy: -29.136 flat angles P-C4'-P energy: -19.907 tors. eta vs tors. theta energy: -40.687 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: 7, replica: 10 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -551.043101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.043101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.455467 (E_RNA) where: Base-Base interactions energy: -402.766 where: short stacking energy: -156.311 Base-Backbone interact. energy: -0.000 local terms energy: -149.535773 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -28.659 flat angles C4'-P-C4' energy: -26.799 flat angles P-C4'-P energy: -21.987 tors. eta vs tors. theta energy: -45.510 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.847 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -508.093092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.093092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.507036 (E_RNA) where: Base-Base interactions energy: -385.154 where: short stacking energy: -141.887 Base-Backbone interact. energy: 1.424 local terms energy: -124.777876 where: bonds (distance) C4'-P energy: -18.023 bonds (distance) P-C4' energy: -20.163 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: -37.068 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: 7 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -499.464996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.464996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.665791 (E_RNA) where: Base-Base interactions energy: -366.542 where: short stacking energy: -139.955 Base-Backbone interact. energy: -0.014 local terms energy: -135.110095 where: bonds (distance) C4'-P energy: -23.488 bonds (distance) P-C4' energy: -25.997 flat angles C4'-P-C4' energy: -22.864 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: -38.511 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: 10, replica: 6 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -487.439418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.439418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.665784 (E_RNA) where: Base-Base interactions energy: -363.743 where: short stacking energy: -134.462 Base-Backbone interact. energy: -0.618 local terms energy: -126.305111 where: bonds (distance) C4'-P energy: -23.595 bonds (distance) P-C4' energy: -23.242 flat angles C4'-P-C4' energy: -25.795 flat angles P-C4'-P energy: -18.482 tors. eta vs tors. theta energy: -35.192 Dist. restrs. and SS energy: 3.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -611.616061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.616061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.887320 (E_RNA) where: Base-Base interactions energy: -444.936 where: short stacking energy: -170.703 Base-Backbone interact. energy: -0.002 local terms energy: -166.949914 where: bonds (distance) C4'-P energy: -30.190 bonds (distance) P-C4' energy: -27.014 flat angles C4'-P-C4' energy: -31.485 flat angles P-C4'-P energy: -26.127 tors. eta vs tors. theta energy: -52.134 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: 3 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -601.090050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.090050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.308805 (E_RNA) where: Base-Base interactions energy: -435.437 where: short stacking energy: -164.301 Base-Backbone interact. energy: -0.001 local terms energy: -165.870866 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -29.643 flat angles C4'-P-C4' energy: -33.894 flat angles P-C4'-P energy: -23.360 tors. eta vs tors. theta energy: -51.838 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: 5 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -584.603148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.603148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.944318 (E_RNA) where: Base-Base interactions energy: -430.167 where: short stacking energy: -166.925 Base-Backbone interact. energy: -0.027 local terms energy: -154.750547 where: bonds (distance) C4'-P energy: -22.467 bonds (distance) P-C4' energy: -28.199 flat angles C4'-P-C4' energy: -28.004 flat angles P-C4'-P energy: -25.203 tors. eta vs tors. theta energy: -50.878 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -583.004573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.004573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.411608 (E_RNA) where: Base-Base interactions energy: -433.571 where: short stacking energy: -166.243 Base-Backbone interact. energy: -0.213 local terms energy: -149.627992 where: bonds (distance) C4'-P energy: -26.255 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -31.514 flat angles P-C4'-P energy: -19.238 tors. eta vs tors. theta energy: -48.104 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -569.936148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.936148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.564193 (E_RNA) where: Base-Base interactions energy: -415.644 where: short stacking energy: -161.950 Base-Backbone interact. energy: -0.281 local terms energy: -154.638868 where: bonds (distance) C4'-P energy: -25.602 bonds (distance) P-C4' energy: -25.445 flat angles C4'-P-C4' energy: -31.113 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -49.341 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: 6, replica: 1 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -539.951173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.951173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.683498 (E_RNA) where: Base-Base interactions energy: -399.452 where: short stacking energy: -146.683 Base-Backbone interact. energy: -1.209 local terms energy: -140.023242 where: bonds (distance) C4'-P energy: -26.071 bonds (distance) P-C4' energy: -19.668 flat angles C4'-P-C4' energy: -28.599 flat angles P-C4'-P energy: -24.263 tors. eta vs tors. theta energy: -41.422 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: 7, replica: 10 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -552.921510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.921510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.372349 (E_RNA) where: Base-Base interactions energy: -415.396 where: short stacking energy: -163.050 Base-Backbone interact. energy: 1.271 local terms energy: -139.247576 where: bonds (distance) C4'-P energy: -14.159 bonds (distance) P-C4' energy: -30.850 flat angles C4'-P-C4' energy: -24.782 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -47.215 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: 414 Temperature: 1.250000 Total energy: -510.892971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.892971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.873249 (E_RNA) where: Base-Base interactions energy: -386.416 where: short stacking energy: -141.046 Base-Backbone interact. energy: 1.846 local terms energy: -127.303517 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -19.617 flat angles C4'-P-C4' energy: -23.936 flat angles P-C4'-P energy: -18.985 tors. eta vs tors. theta energy: -40.203 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: 6 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -504.444249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.444249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.055029 (E_RNA) where: Base-Base interactions energy: -374.978 where: short stacking energy: -136.220 Base-Backbone interact. energy: 3.384 local terms energy: -136.350072 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -20.550 flat angles C4'-P-C4' energy: -31.931 flat angles P-C4'-P energy: -19.144 tors. eta vs tors. theta energy: -40.742 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.890 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -492.512689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.512689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.400906 (E_RNA) where: Base-Base interactions energy: -367.667 where: short stacking energy: -136.948 Base-Backbone interact. energy: 1.782 local terms energy: -131.579432 where: bonds (distance) C4'-P energy: -24.029 bonds (distance) P-C4' energy: -25.181 flat angles C4'-P-C4' energy: -23.996 flat angles P-C4'-P energy: -23.500 tors. eta vs tors. theta energy: -34.873 Dist. restrs. and SS energy: 4.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -603.887916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.887916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.996920 (E_RNA) where: Base-Base interactions energy: -438.213 where: short stacking energy: -168.043 Base-Backbone interact. energy: -0.000 local terms energy: -165.783640 where: bonds (distance) C4'-P energy: -27.720 bonds (distance) P-C4' energy: -29.956 flat angles C4'-P-C4' energy: -34.947 flat angles P-C4'-P energy: -25.126 tors. eta vs tors. theta energy: -48.035 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: 5 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -593.690040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.690040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.901470 (E_RNA) where: Base-Base interactions energy: -431.499 where: short stacking energy: -164.483 Base-Backbone interact. energy: -0.002 local terms energy: -162.703212 where: bonds (distance) C4'-P energy: -29.578 bonds (distance) P-C4' energy: -29.975 flat angles C4'-P-C4' energy: -30.627 flat angles P-C4'-P energy: -21.947 tors. eta vs tors. theta energy: -50.576 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -582.761865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.761865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.873535 (E_RNA) where: Base-Base interactions energy: -434.720 where: short stacking energy: -163.964 Base-Backbone interact. energy: -0.015 local terms energy: -148.139105 where: bonds (distance) C4'-P energy: -21.264 bonds (distance) P-C4' energy: -25.379 flat angles C4'-P-C4' energy: -31.238 flat angles P-C4'-P energy: -22.376 tors. eta vs tors. theta energy: -47.883 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: 4 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -587.593241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.593241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.967582 (E_RNA) where: Base-Base interactions energy: -433.304 where: short stacking energy: -166.153 Base-Backbone interact. energy: -0.048 local terms energy: -154.615759 where: bonds (distance) C4'-P energy: -22.808 bonds (distance) P-C4' energy: -25.334 flat angles C4'-P-C4' energy: -33.259 flat angles P-C4'-P energy: -22.992 tors. eta vs tors. theta energy: -50.223 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -570.064998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.064998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.714813 (E_RNA) where: Base-Base interactions energy: -421.654 where: short stacking energy: -160.112 Base-Backbone interact. energy: -0.123 local terms energy: -149.225638 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -24.275 flat angles C4'-P-C4' energy: -33.294 flat angles P-C4'-P energy: -20.061 tors. eta vs tors. theta energy: -50.603 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -571.639361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.639361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.800301 (E_RNA) where: Base-Base interactions energy: -416.132 where: short stacking energy: -163.316 Base-Backbone interact. energy: -0.011 local terms energy: -155.657511 where: bonds (distance) C4'-P energy: -26.939 bonds (distance) P-C4' energy: -29.225 flat angles C4'-P-C4' energy: -26.994 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -49.343 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -527.768447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.768447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.233776 (E_RNA) where: Base-Base interactions energy: -396.792 where: short stacking energy: -141.190 Base-Backbone interact. energy: -1.228 local terms energy: -130.213619 where: bonds (distance) C4'-P energy: -19.508 bonds (distance) P-C4' energy: -18.984 flat angles C4'-P-C4' energy: -32.192 flat angles P-C4'-P energy: -20.283 tors. eta vs tors. theta energy: -39.247 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -502.623216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.623216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.762847 (E_RNA) where: Base-Base interactions energy: -379.675 where: short stacking energy: -142.532 Base-Backbone interact. energy: 0.069 local terms energy: -126.156971 where: bonds (distance) C4'-P energy: -15.851 bonds (distance) P-C4' energy: -28.541 flat angles C4'-P-C4' energy: -22.671 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -36.873 Dist. restrs. and SS energy: 3.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -507.164515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.164515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.911895 (E_RNA) where: Base-Base interactions energy: -377.327 where: short stacking energy: -134.585 Base-Backbone interact. energy: -0.776 local terms energy: -129.809051 where: bonds (distance) C4'-P energy: -15.800 bonds (distance) P-C4' energy: -24.454 flat angles C4'-P-C4' energy: -29.924 flat angles P-C4'-P energy: -17.450 tors. eta vs tors. theta energy: -42.181 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: 7 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -485.699600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.699600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.141201 (E_RNA) where: Base-Base interactions energy: -368.878 where: short stacking energy: -134.351 Base-Backbone interact. energy: -0.027 local terms energy: -118.235794 where: bonds (distance) C4'-P energy: -17.848 bonds (distance) P-C4' energy: -23.588 flat angles C4'-P-C4' energy: -22.052 flat angles P-C4'-P energy: -16.992 tors. eta vs tors. theta energy: -37.756 Dist. restrs. and SS energy: 1.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -603.390213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.390213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.634914 (E_RNA) where: Base-Base interactions energy: -439.956 where: short stacking energy: -164.841 Base-Backbone interact. energy: -0.002 local terms energy: -163.677660 where: bonds (distance) C4'-P energy: -27.451 bonds (distance) P-C4' energy: -29.312 flat angles C4'-P-C4' energy: -34.416 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -50.890 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: 5 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -591.671895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.671895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.965827 (E_RNA) where: Base-Base interactions energy: -421.942 where: short stacking energy: -157.001 Base-Backbone interact. energy: -0.156 local terms energy: -169.867787 where: bonds (distance) C4'-P energy: -30.553 bonds (distance) P-C4' energy: -30.844 flat angles C4'-P-C4' energy: -33.963 flat angles P-C4'-P energy: -27.369 tors. eta vs tors. theta energy: -47.139 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: 4 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -599.684781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.684781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.715720 (E_RNA) where: Base-Base interactions energy: -435.159 where: short stacking energy: -161.382 Base-Backbone interact. energy: -0.001 local terms energy: -164.555608 where: bonds (distance) C4'-P energy: -29.825 bonds (distance) P-C4' energy: -29.723 flat angles C4'-P-C4' energy: -29.024 flat angles P-C4'-P energy: -26.845 tors. eta vs tors. theta energy: -49.138 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: 4, replica: 3 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -583.279165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.279165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.428986 (E_RNA) where: Base-Base interactions energy: -426.228 where: short stacking energy: -161.753 Base-Backbone interact. energy: -0.001 local terms energy: -157.200071 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -33.176 flat angles P-C4'-P energy: -26.883 tors. eta vs tors. theta energy: -47.693 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: 10 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -573.971862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.971862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.071050 (E_RNA) where: Base-Base interactions energy: -419.133 where: short stacking energy: -157.392 Base-Backbone interact. energy: -0.025 local terms energy: -155.005140 where: bonds (distance) C4'-P energy: -27.807 bonds (distance) P-C4' energy: -25.865 flat angles C4'-P-C4' energy: -33.194 flat angles P-C4'-P energy: -18.161 tors. eta vs tors. theta energy: -49.978 Dist. restrs. and SS energy: 0.099 (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: 2 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -568.658685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.658685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.948995 (E_RNA) where: Base-Base interactions energy: -417.555 where: short stacking energy: -157.299 Base-Backbone interact. energy: -0.009 local terms energy: -151.385435 where: bonds (distance) C4'-P energy: -27.344 bonds (distance) P-C4' energy: -19.533 flat angles C4'-P-C4' energy: -30.118 flat angles P-C4'-P energy: -25.013 tors. eta vs tors. theta energy: -49.378 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: 1 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -530.503055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.503055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.312997 (E_RNA) where: Base-Base interactions energy: -402.200 where: short stacking energy: -150.002 Base-Backbone interact. energy: -0.616 local terms energy: -128.497047 where: bonds (distance) C4'-P energy: -17.868 bonds (distance) P-C4' energy: -18.969 flat angles C4'-P-C4' energy: -29.488 flat angles P-C4'-P energy: -23.384 tors. eta vs tors. theta energy: -38.787 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: 8, replica: 6 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -498.686877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.686877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.278527 (E_RNA) where: Base-Base interactions energy: -383.540 where: short stacking energy: -137.377 Base-Backbone interact. energy: -1.355 local terms energy: -116.870774 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -17.087 flat angles C4'-P-C4' energy: -28.168 flat angles P-C4'-P energy: -13.875 tors. eta vs tors. theta energy: -36.707 Dist. restrs. and SS energy: 2.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -511.788844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.788844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.369915 (E_RNA) where: Base-Base interactions energy: -384.521 where: short stacking energy: -137.961 Base-Backbone interact. energy: -0.549 local terms energy: -127.299746 where: bonds (distance) C4'-P energy: -21.014 bonds (distance) P-C4' energy: -25.019 flat angles C4'-P-C4' energy: -27.615 flat angles P-C4'-P energy: -16.335 tors. eta vs tors. theta energy: -37.317 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -482.839609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.839609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.031007 (E_RNA) where: Base-Base interactions energy: -365.041 where: short stacking energy: -131.861 Base-Backbone interact. energy: -0.701 local terms energy: -121.288229 where: bonds (distance) C4'-P energy: -18.375 bonds (distance) P-C4' energy: -17.835 flat angles C4'-P-C4' energy: -26.668 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: -35.017 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: 8 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -611.950571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.950571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.006331 (E_RNA) where: Base-Base interactions energy: -444.729 where: short stacking energy: -165.077 Base-Backbone interact. energy: -0.000 local terms energy: -167.277169 where: bonds (distance) C4'-P energy: -29.958 bonds (distance) P-C4' energy: -22.634 flat angles C4'-P-C4' energy: -34.899 flat angles P-C4'-P energy: -27.576 tors. eta vs tors. theta energy: -52.209 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -600.514353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.514353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.768802 (E_RNA) where: Base-Base interactions energy: -432.613 where: short stacking energy: -163.404 Base-Backbone interact. energy: 1.681 local terms energy: -169.835937 where: bonds (distance) C4'-P energy: -30.595 bonds (distance) P-C4' energy: -26.671 flat angles C4'-P-C4' energy: -35.815 flat angles P-C4'-P energy: -25.076 tors. eta vs tors. theta energy: -51.680 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -590.557240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.557240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.861952 (E_RNA) where: Base-Base interactions energy: -431.928 where: short stacking energy: -165.841 Base-Backbone interact. energy: -0.729 local terms energy: -158.204597 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -29.945 flat angles C4'-P-C4' energy: -32.258 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: -51.003 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: 10 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -587.375593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.375593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.488919 (E_RNA) where: Base-Base interactions energy: -426.089 where: short stacking energy: -164.834 Base-Backbone interact. energy: -0.006 local terms energy: -163.518943 where: bonds (distance) C4'-P energy: -29.260 bonds (distance) P-C4' energy: -27.811 flat angles C4'-P-C4' energy: -34.320 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -50.837 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.125 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -570.629410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.629410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.709366 (E_RNA) where: Base-Base interactions energy: -414.937 where: short stacking energy: -154.302 Base-Backbone interact. energy: -0.000 local terms energy: -155.771616 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -27.051 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -23.048 tors. eta vs tors. theta energy: -48.471 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -563.102456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.102456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.020178 (E_RNA) where: Base-Base interactions energy: -422.315 where: short stacking energy: -159.725 Base-Backbone interact. energy: -0.004 local terms energy: -141.701171 where: bonds (distance) C4'-P energy: -20.373 bonds (distance) P-C4' energy: -21.061 flat angles C4'-P-C4' energy: -28.009 flat angles P-C4'-P energy: -24.412 tors. eta vs tors. theta energy: -47.846 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -518.296963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.296963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.126475 (E_RNA) where: Base-Base interactions energy: -383.393 where: short stacking energy: -133.680 Base-Backbone interact. energy: 1.089 local terms energy: -136.822170 where: bonds (distance) C4'-P energy: -17.401 bonds (distance) P-C4' energy: -27.201 flat angles C4'-P-C4' energy: -28.951 flat angles P-C4'-P energy: -24.159 tors. eta vs tors. theta energy: -39.112 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -520.022950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.022950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.422178 (E_RNA) where: Base-Base interactions energy: -379.892 where: short stacking energy: -141.798 Base-Backbone interact. energy: -0.483 local terms energy: -143.047935 where: bonds (distance) C4'-P energy: -25.196 bonds (distance) P-C4' energy: -28.061 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -19.164 tors. eta vs tors. theta energy: -40.140 Dist. restrs. and SS energy: 3.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -501.477662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.477662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.165615 (E_RNA) where: Base-Base interactions energy: -379.118 where: short stacking energy: -140.231 Base-Backbone interact. energy: -0.209 local terms energy: -124.838848 where: bonds (distance) C4'-P energy: -27.469 bonds (distance) P-C4' energy: -17.969 flat angles C4'-P-C4' energy: -26.927 flat angles P-C4'-P energy: -16.383 tors. eta vs tors. theta energy: -36.092 Dist. restrs. and SS energy: 2.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -488.158817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.158817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.527812 (E_RNA) where: Base-Base interactions energy: -367.018 where: short stacking energy: -136.465 Base-Backbone interact. energy: -0.372 local terms energy: -124.138503 where: bonds (distance) C4'-P energy: -20.134 bonds (distance) P-C4' energy: -19.821 flat angles C4'-P-C4' energy: -28.408 flat angles P-C4'-P energy: -15.622 tors. eta vs tors. theta energy: -40.154 Dist. restrs. and SS energy: 3.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -609.165380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.165380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.361208 (E_RNA) where: Base-Base interactions energy: -439.118 where: short stacking energy: -167.056 Base-Backbone interact. energy: -0.360 local terms energy: -169.882570 where: bonds (distance) C4'-P energy: -23.441 bonds (distance) P-C4' energy: -32.940 flat angles C4'-P-C4' energy: -36.750 flat angles P-C4'-P energy: -26.604 tors. eta vs tors. theta energy: -50.148 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: 8 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -602.055098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.055098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.200161 (E_RNA) where: Base-Base interactions energy: -434.389 where: short stacking energy: -166.436 Base-Backbone interact. energy: -0.004 local terms energy: -167.807575 where: bonds (distance) C4'-P energy: -31.063 bonds (distance) P-C4' energy: -30.865 flat angles C4'-P-C4' energy: -32.105 flat angles P-C4'-P energy: -25.805 tors. eta vs tors. theta energy: -47.969 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -595.492349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.492349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.000968 (E_RNA) where: Base-Base interactions energy: -430.638 where: short stacking energy: -169.846 Base-Backbone interact. energy: -0.167 local terms energy: -166.433919 where: bonds (distance) C4'-P energy: -25.207 bonds (distance) P-C4' energy: -28.495 flat angles C4'-P-C4' energy: -34.824 flat angles P-C4'-P energy: -26.783 tors. eta vs tors. theta energy: -51.125 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.237 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -582.437909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.437909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.799505 (E_RNA) where: Base-Base interactions energy: -426.416 where: short stacking energy: -160.772 Base-Backbone interact. energy: -0.001 local terms energy: -156.381959 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -23.482 flat angles C4'-P-C4' energy: -32.607 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: -52.029 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: 418 Temperature: 1.100000 Total energy: -575.328929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.328929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.677608 (E_RNA) where: Base-Base interactions energy: -418.755 where: short stacking energy: -160.997 Base-Backbone interact. energy: -0.006 local terms energy: -159.037618 where: bonds (distance) C4'-P energy: -24.952 bonds (distance) P-C4' energy: -25.233 flat angles C4'-P-C4' energy: -34.519 flat angles P-C4'-P energy: -23.688 tors. eta vs tors. theta energy: -50.646 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.121 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -566.702655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.702655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.946569 (E_RNA) where: Base-Base interactions energy: -424.983 where: short stacking energy: -157.128 Base-Backbone interact. energy: -0.002 local terms energy: -141.962004 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -23.652 flat angles C4'-P-C4' energy: -27.980 flat angles P-C4'-P energy: -19.102 tors. eta vs tors. theta energy: -47.428 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: 1 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -528.749076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.749076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.027991 (E_RNA) where: Base-Base interactions energy: -400.591 where: short stacking energy: -148.773 Base-Backbone interact. energy: -0.853 local terms energy: -128.584611 where: bonds (distance) C4'-P energy: -23.261 bonds (distance) P-C4' energy: -18.979 flat angles C4'-P-C4' energy: -26.180 flat angles P-C4'-P energy: -20.774 tors. eta vs tors. theta energy: -39.390 Dist. restrs. and SS energy: 1.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -501.595862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.595862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.500231 (E_RNA) where: Base-Base interactions energy: -371.001 where: short stacking energy: -132.308 Base-Backbone interact. energy: -0.442 local terms energy: -131.056607 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -29.476 flat angles C4'-P-C4' energy: -22.520 flat angles P-C4'-P energy: -13.899 tors. eta vs tors. theta energy: -39.784 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -491.513031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.513031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.682713 (E_RNA) where: Base-Base interactions energy: -368.671 where: short stacking energy: -131.907 Base-Backbone interact. energy: -0.007 local terms energy: -125.005220 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -27.650 flat angles C4'-P-C4' energy: -19.684 flat angles P-C4'-P energy: -17.395 tors. eta vs tors. theta energy: -36.402 Dist. restrs. and SS energy: 2.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -503.865424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.865424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.413452 (E_RNA) where: Base-Base interactions energy: -381.849 where: short stacking energy: -137.421 Base-Backbone interact. energy: 1.067 local terms energy: -125.631894 where: bonds (distance) C4'-P energy: -20.642 bonds (distance) P-C4' energy: -21.190 flat angles C4'-P-C4' energy: -26.311 flat angles P-C4'-P energy: -21.454 tors. eta vs tors. theta energy: -36.035 Dist. restrs. and SS energy: 2.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -604.510920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.510920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.926717 (E_RNA) where: Base-Base interactions energy: -433.495 where: short stacking energy: -166.683 Base-Backbone interact. energy: -0.001 local terms energy: -171.431004 where: bonds (distance) C4'-P energy: -28.325 bonds (distance) P-C4' energy: -31.502 flat angles C4'-P-C4' energy: -34.565 flat angles P-C4'-P energy: -24.883 tors. eta vs tors. theta energy: -52.155 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: 8 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -599.258967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.258967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.634255 (E_RNA) where: Base-Base interactions energy: -439.465 where: short stacking energy: -173.874 Base-Backbone interact. energy: -0.122 local terms energy: -160.046616 where: bonds (distance) C4'-P energy: -23.830 bonds (distance) P-C4' energy: -27.349 flat angles C4'-P-C4' energy: -33.489 flat angles P-C4'-P energy: -25.127 tors. eta vs tors. theta energy: -50.252 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: 3, replica: 10 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -586.814082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.814082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.204634 (E_RNA) where: Base-Base interactions energy: -426.246 where: short stacking energy: -160.833 Base-Backbone interact. energy: -0.002 local terms energy: -160.956623 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -30.922 flat angles C4'-P-C4' energy: -31.937 flat angles P-C4'-P energy: -22.929 tors. eta vs tors. theta energy: -49.075 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: 5 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -577.969927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.969927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.223111 (E_RNA) where: Base-Base interactions energy: -420.159 where: short stacking energy: -157.768 Base-Backbone interact. energy: -0.123 local terms energy: -157.941693 where: bonds (distance) C4'-P energy: -24.122 bonds (distance) P-C4' energy: -27.897 flat angles C4'-P-C4' energy: -31.247 flat angles P-C4'-P energy: -25.052 tors. eta vs tors. theta energy: -49.624 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: 2 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -578.313722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.313722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.541097 (E_RNA) where: Base-Base interactions energy: -426.129 where: short stacking energy: -162.992 Base-Backbone interact. energy: -0.003 local terms energy: -152.409348 where: bonds (distance) C4'-P energy: -28.494 bonds (distance) P-C4' energy: -23.081 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -19.372 tors. eta vs tors. theta energy: -50.090 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -569.410489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.410489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.581956 (E_RNA) where: Base-Base interactions energy: -424.720 where: short stacking energy: -162.746 Base-Backbone interact. energy: 0.021 local terms energy: -144.882964 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -23.546 flat angles C4'-P-C4' energy: -27.929 flat angles P-C4'-P energy: -19.044 tors. eta vs tors. theta energy: -49.740 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: 1 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -527.441193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.441193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.238323 (E_RNA) where: Base-Base interactions energy: -392.136 where: short stacking energy: -142.302 Base-Backbone interact. energy: 0.776 local terms energy: -136.878859 where: bonds (distance) C4'-P energy: -21.663 bonds (distance) P-C4' energy: -25.960 flat angles C4'-P-C4' energy: -31.445 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: -40.115 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -520.295618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.295618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.704849 (E_RNA) where: Base-Base interactions energy: -396.061 where: short stacking energy: -140.517 Base-Backbone interact. energy: 2.712 local terms energy: -127.355167 where: bonds (distance) C4'-P energy: -22.486 bonds (distance) P-C4' energy: -23.289 flat angles C4'-P-C4' energy: -27.098 flat angles P-C4'-P energy: -17.117 tors. eta vs tors. theta energy: -37.365 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -492.771690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.771690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.639088 (E_RNA) where: Base-Base interactions energy: -377.844 where: short stacking energy: -143.280 Base-Backbone interact. energy: -0.111 local terms energy: -116.683649 where: bonds (distance) C4'-P energy: -22.519 bonds (distance) P-C4' energy: -16.217 flat angles C4'-P-C4' energy: -22.329 flat angles P-C4'-P energy: -16.451 tors. eta vs tors. theta energy: -39.168 Dist. restrs. and SS energy: 1.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -496.177393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.177393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.520651 (E_RNA) where: Base-Base interactions energy: -374.500 where: short stacking energy: -140.607 Base-Backbone interact. energy: -0.039 local terms energy: -123.981113 where: bonds (distance) C4'-P energy: -14.080 bonds (distance) P-C4' energy: -25.367 flat angles C4'-P-C4' energy: -24.007 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -38.410 Dist. restrs. and SS energy: 2.343 (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: 8 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -605.266865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.266865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.686923 (E_RNA) where: Base-Base interactions energy: -436.756 where: short stacking energy: -168.069 Base-Backbone interact. energy: -0.164 local terms energy: -168.766462 where: bonds (distance) C4'-P energy: -29.344 bonds (distance) P-C4' energy: -29.407 flat angles C4'-P-C4' energy: -32.912 flat angles P-C4'-P energy: -27.218 tors. eta vs tors. theta energy: -49.885 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -604.321805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.321805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.560914 (E_RNA) where: Base-Base interactions energy: -437.417 where: short stacking energy: -168.086 Base-Backbone interact. energy: -0.001 local terms energy: -167.143328 where: bonds (distance) C4'-P energy: -28.574 bonds (distance) P-C4' energy: -29.772 flat angles C4'-P-C4' energy: -32.308 flat angles P-C4'-P energy: -25.164 tors. eta vs tors. theta energy: -51.325 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -584.492034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.492034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.716741 (E_RNA) where: Base-Base interactions energy: -434.386 where: short stacking energy: -167.062 Base-Backbone interact. energy: -0.004 local terms energy: -151.407925 where: bonds (distance) C4'-P energy: -22.592 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -32.782 flat angles P-C4'-P energy: -26.115 tors. eta vs tors. theta energy: -45.433 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.081 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -583.866478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.866478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.046236 (E_RNA) where: Base-Base interactions energy: -423.431 where: short stacking energy: -160.689 Base-Backbone interact. energy: 0.220 local terms energy: -161.486994 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -27.242 flat angles C4'-P-C4' energy: -33.301 flat angles P-C4'-P energy: -25.024 tors. eta vs tors. theta energy: -51.859 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.652 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -569.584138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.584138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.785911 (E_RNA) where: Base-Base interactions energy: -412.559 where: short stacking energy: -153.029 Base-Backbone interact. energy: -0.245 local terms energy: -158.206872 where: bonds (distance) C4'-P energy: -27.296 bonds (distance) P-C4' energy: -29.485 flat angles C4'-P-C4' energy: -29.603 flat angles P-C4'-P energy: -21.424 tors. eta vs tors. theta energy: -50.400 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.225 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -583.555145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.555145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.644134 (E_RNA) where: Base-Base interactions energy: -429.604 where: short stacking energy: -163.155 Base-Backbone interact. energy: -0.001 local terms energy: -154.039061 where: bonds (distance) C4'-P energy: -28.075 bonds (distance) P-C4' energy: -27.598 flat angles C4'-P-C4' energy: -26.204 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -48.994 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: 9 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -500.127121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.127121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.990702 (E_RNA) where: Base-Base interactions energy: -363.865 where: short stacking energy: -130.295 Base-Backbone interact. energy: 0.436 local terms energy: -140.561861 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -28.593 flat angles C4'-P-C4' energy: -27.754 flat angles P-C4'-P energy: -20.042 tors. eta vs tors. theta energy: -37.172 Dist. restrs. and SS energy: 3.864 (S_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: 420 Temperature: 1.250000 Total energy: -512.524542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.524542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.765734 (E_RNA) where: Base-Base interactions energy: -387.317 where: short stacking energy: -142.804 Base-Backbone interact. energy: -1.073 local terms energy: -125.375046 where: bonds (distance) C4'-P energy: -16.987 bonds (distance) P-C4' energy: -31.255 flat angles C4'-P-C4' energy: -29.150 flat angles P-C4'-P energy: -11.340 tors. eta vs tors. theta energy: -36.644 Dist. restrs. and SS energy: 1.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -486.910884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.910884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.246919 (E_RNA) where: Base-Base interactions energy: -373.167 where: short stacking energy: -142.614 Base-Backbone interact. energy: -0.720 local terms energy: -116.359712 where: bonds (distance) C4'-P energy: -13.413 bonds (distance) P-C4' energy: -28.253 flat angles C4'-P-C4' energy: -21.303 flat angles P-C4'-P energy: -18.269 tors. eta vs tors. theta energy: -35.122 Dist. restrs. and SS energy: 3.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -489.426999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.426999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.568758 (E_RNA) where: Base-Base interactions energy: -367.907 where: short stacking energy: -142.323 Base-Backbone interact. energy: 2.984 local terms energy: -126.645545 where: bonds (distance) C4'-P energy: -19.661 bonds (distance) P-C4' energy: -24.557 flat angles C4'-P-C4' energy: -25.971 flat angles P-C4'-P energy: -16.225 tors. eta vs tors. theta energy: -40.232 Dist. restrs. and SS energy: 2.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -609.376367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.376367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.611399 (E_RNA) where: Base-Base interactions energy: -444.859 where: short stacking energy: -171.586 Base-Backbone interact. energy: -0.002 local terms energy: -164.750360 where: bonds (distance) C4'-P energy: -29.742 bonds (distance) P-C4' energy: -28.479 flat angles C4'-P-C4' energy: -30.617 flat angles P-C4'-P energy: -25.567 tors. eta vs tors. theta energy: -50.346 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -598.409987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.409987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.035228 (E_RNA) where: Base-Base interactions energy: -439.088 where: short stacking energy: -166.596 Base-Backbone interact. energy: -0.290 local terms energy: -159.657656 where: bonds (distance) C4'-P energy: -26.298 bonds (distance) P-C4' energy: -26.031 flat angles C4'-P-C4' energy: -33.249 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -52.592 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -590.149777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.149777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.210559 (E_RNA) where: Base-Base interactions energy: -424.043 where: short stacking energy: -156.336 Base-Backbone interact. energy: -0.058 local terms energy: -166.775869 where: bonds (distance) C4'-P energy: -33.479 bonds (distance) P-C4' energy: -28.191 flat angles C4'-P-C4' energy: -32.020 flat angles P-C4'-P energy: -24.303 tors. eta vs tors. theta energy: -48.783 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.667 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -583.829002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.829002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.036732 (E_RNA) where: Base-Base interactions energy: -431.463 where: short stacking energy: -161.355 Base-Backbone interact. energy: -0.043 local terms energy: -152.678000 where: bonds (distance) C4'-P energy: -27.337 bonds (distance) P-C4' energy: -24.961 flat angles C4'-P-C4' energy: -26.844 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -51.316 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -575.249078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.249078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.570874 (E_RNA) where: Base-Base interactions energy: -419.844 where: short stacking energy: -162.282 Base-Backbone interact. energy: -0.001 local terms energy: -155.726153 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -25.593 flat angles C4'-P-C4' energy: -32.766 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -51.981 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: 421 Temperature: 1.150000 Total energy: -517.465689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.465689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.107803 (E_RNA) where: Base-Base interactions energy: -384.377 where: short stacking energy: -134.377 Base-Backbone interact. energy: -0.778 local terms energy: -132.953582 where: bonds (distance) C4'-P energy: -14.963 bonds (distance) P-C4' energy: -24.015 flat angles C4'-P-C4' energy: -33.801 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -37.324 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: 7, replica: 3 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -561.512951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.512951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.159408 (E_RNA) where: Base-Base interactions energy: -416.590 where: short stacking energy: -162.945 Base-Backbone interact. energy: -0.000 local terms energy: -145.569105 where: bonds (distance) C4'-P energy: -22.319 bonds (distance) P-C4' energy: -24.571 flat angles C4'-P-C4' energy: -28.955 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: -46.659 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -520.918346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.918346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.961591 (E_RNA) where: Base-Base interactions energy: -398.856 where: short stacking energy: -142.467 Base-Backbone interact. energy: -0.423 local terms energy: -124.682950 where: bonds (distance) C4'-P energy: -16.754 bonds (distance) P-C4' energy: -25.843 flat angles C4'-P-C4' energy: -27.142 flat angles P-C4'-P energy: -17.246 tors. eta vs tors. theta energy: -37.697 Dist. restrs. and SS energy: 3.043 (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: 6 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -495.049610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.049610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.613249 (E_RNA) where: Base-Base interactions energy: -369.595 where: short stacking energy: -141.265 Base-Backbone interact. energy: 1.674 local terms energy: -131.692530 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -22.904 flat angles C4'-P-C4' energy: -27.214 flat angles P-C4'-P energy: -17.756 tors. eta vs tors. theta energy: -38.117 Dist. restrs. and SS energy: 4.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -499.399044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.399044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.966540 (E_RNA) where: Base-Base interactions energy: -382.063 where: short stacking energy: -144.740 Base-Backbone interact. energy: 3.771 local terms energy: -122.674036 where: bonds (distance) C4'-P energy: -21.102 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -25.406 flat angles P-C4'-P energy: -9.680 tors. eta vs tors. theta energy: -37.639 Dist. restrs. and SS energy: 1.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -601.368893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.368893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.697178 (E_RNA) where: Base-Base interactions energy: -440.941 where: short stacking energy: -171.431 Base-Backbone interact. energy: -0.242 local terms energy: -160.513906 where: bonds (distance) C4'-P energy: -25.652 bonds (distance) P-C4' energy: -27.881 flat angles C4'-P-C4' energy: -33.014 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -49.086 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: 422 Temperature: 0.950000 Total energy: -601.105277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.105277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.309491 (E_RNA) where: Base-Base interactions energy: -434.610 where: short stacking energy: -164.274 Base-Backbone interact. energy: -0.000 local terms energy: -166.699466 where: bonds (distance) C4'-P energy: -28.379 bonds (distance) P-C4' energy: -31.076 flat angles C4'-P-C4' energy: -33.572 flat angles P-C4'-P energy: -24.240 tors. eta vs tors. theta energy: -49.433 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: 10 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -591.683983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.683983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.286178 (E_RNA) where: Base-Base interactions energy: -433.245 where: short stacking energy: -169.868 Base-Backbone interact. energy: -0.001 local terms energy: -159.438405 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -29.476 flat angles C4'-P-C4' energy: -31.489 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -50.526 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -569.547155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.547155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.892705 (E_RNA) where: Base-Base interactions energy: -425.385 where: short stacking energy: -153.415 Base-Backbone interact. energy: -0.017 local terms energy: -144.490289 where: bonds (distance) C4'-P energy: -19.521 bonds (distance) P-C4' energy: -20.755 flat angles C4'-P-C4' energy: -30.288 flat angles P-C4'-P energy: -23.084 tors. eta vs tors. theta energy: -50.842 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -577.314456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.314456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.459299 (E_RNA) where: Base-Base interactions energy: -430.937 where: short stacking energy: -158.492 Base-Backbone interact. energy: -0.002 local terms energy: -146.519850 where: bonds (distance) C4'-P energy: -27.415 bonds (distance) P-C4' energy: -21.292 flat angles C4'-P-C4' energy: -25.395 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -49.229 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -519.176085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.176085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.806245 (E_RNA) where: Base-Base interactions energy: -377.710 where: short stacking energy: -140.190 Base-Backbone interact. energy: -0.589 local terms energy: -143.507097 where: bonds (distance) C4'-P energy: -33.385 bonds (distance) P-C4' energy: -27.670 flat angles C4'-P-C4' energy: -30.348 flat angles P-C4'-P energy: -14.736 tors. eta vs tors. theta energy: -37.369 Dist. restrs. and SS energy: 2.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -525.476768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.476768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.917920 (E_RNA) where: Base-Base interactions energy: -396.260 where: short stacking energy: -142.706 Base-Backbone interact. energy: 0.567 local terms energy: -130.224580 where: bonds (distance) C4'-P energy: -18.899 bonds (distance) P-C4' energy: -24.521 flat angles C4'-P-C4' energy: -27.973 flat angles P-C4'-P energy: -19.322 tors. eta vs tors. theta energy: -39.509 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -556.496942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.496942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.085594 (E_RNA) where: Base-Base interactions energy: -416.158 where: short stacking energy: -159.760 Base-Backbone interact. energy: -0.003 local terms energy: -140.924376 where: bonds (distance) C4'-P energy: -20.473 bonds (distance) P-C4' energy: -28.639 flat angles C4'-P-C4' energy: -27.594 flat angles P-C4'-P energy: -14.541 tors. eta vs tors. theta energy: -49.678 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: 9, replica: 7 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -501.685070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.685070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.902178 (E_RNA) where: Base-Base interactions energy: -380.958 where: short stacking energy: -138.754 Base-Backbone interact. energy: -0.002 local terms energy: -121.942394 where: bonds (distance) C4'-P energy: -20.210 bonds (distance) P-C4' energy: -18.001 flat angles C4'-P-C4' energy: -27.882 flat angles P-C4'-P energy: -17.083 tors. eta vs tors. theta energy: -38.767 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: 10, replica: 6 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -471.697324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.697324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.780746 (E_RNA) where: Base-Base interactions energy: -347.609 where: short stacking energy: -133.605 Base-Backbone interact. energy: -0.370 local terms energy: -130.888125 where: bonds (distance) C4'-P energy: -29.549 bonds (distance) P-C4' energy: -23.086 flat angles C4'-P-C4' energy: -26.992 flat angles P-C4'-P energy: -12.672 tors. eta vs tors. theta energy: -38.589 Dist. restrs. and SS energy: 6.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.087 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -598.606782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.606782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.798031 (E_RNA) where: Base-Base interactions energy: -433.624 where: short stacking energy: -163.239 Base-Backbone interact. energy: -0.575 local terms energy: -164.599405 where: bonds (distance) C4'-P energy: -27.933 bonds (distance) P-C4' energy: -28.698 flat angles C4'-P-C4' energy: -29.940 flat angles P-C4'-P energy: -29.810 tors. eta vs tors. theta energy: -48.219 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: 2, replica: 10 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -596.030896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.030896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.194983 (E_RNA) where: Base-Base interactions energy: -433.814 where: short stacking energy: -165.935 Base-Backbone interact. energy: -0.003 local terms energy: -162.377950 where: bonds (distance) C4'-P energy: -28.446 bonds (distance) P-C4' energy: -28.336 flat angles C4'-P-C4' energy: -32.291 flat angles P-C4'-P energy: -23.674 tors. eta vs tors. theta energy: -49.631 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: 423 Temperature: 1.000000 Total energy: -596.459600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.459600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.660540 (E_RNA) where: Base-Base interactions energy: -429.748 where: short stacking energy: -164.623 Base-Backbone interact. energy: -0.216 local terms energy: -166.696328 where: bonds (distance) C4'-P energy: -29.064 bonds (distance) P-C4' energy: -31.868 flat angles C4'-P-C4' energy: -31.195 flat angles P-C4'-P energy: -24.572 tors. eta vs tors. theta energy: -49.998 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -578.120513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.120513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.322214 (E_RNA) where: Base-Base interactions energy: -426.932 where: short stacking energy: -160.776 Base-Backbone interact. energy: -0.038 local terms energy: -151.621737 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -24.427 flat angles C4'-P-C4' energy: -33.823 flat angles P-C4'-P energy: -21.542 tors. eta vs tors. theta energy: -49.635 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -569.261692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.261692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.602615 (E_RNA) where: Base-Base interactions energy: -413.705 where: short stacking energy: -157.071 Base-Backbone interact. energy: -0.071 local terms energy: -155.826612 where: bonds (distance) C4'-P energy: -29.119 bonds (distance) P-C4' energy: -28.180 flat angles C4'-P-C4' energy: -29.288 flat angles P-C4'-P energy: -21.390 tors. eta vs tors. theta energy: -47.850 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -531.631206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.631206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.915585 (E_RNA) where: Base-Base interactions energy: -390.264 where: short stacking energy: -140.330 Base-Backbone interact. energy: -0.548 local terms energy: -142.103140 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -28.270 flat angles C4'-P-C4' energy: -29.007 flat angles P-C4'-P energy: -24.743 tors. eta vs tors. theta energy: -38.767 Dist. restrs. and SS energy: 1.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -511.210318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.210318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.281264 (E_RNA) where: Base-Base interactions energy: -386.545 where: short stacking energy: -145.057 Base-Backbone interact. energy: -0.260 local terms energy: -125.476012 where: bonds (distance) C4'-P energy: -21.984 bonds (distance) P-C4' energy: -18.841 flat angles C4'-P-C4' energy: -28.517 flat angles P-C4'-P energy: -17.539 tors. eta vs tors. theta energy: -38.595 Dist. restrs. and SS energy: 1.071 (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: 3 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -568.448697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.448697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.712349 (E_RNA) where: Base-Base interactions energy: -421.287 where: short stacking energy: -156.811 Base-Backbone interact. energy: -0.148 local terms energy: -147.276746 where: bonds (distance) C4'-P energy: -21.407 bonds (distance) P-C4' energy: -26.281 flat angles C4'-P-C4' energy: -29.131 flat angles P-C4'-P energy: -20.132 tors. eta vs tors. theta energy: -50.325 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: 7 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -502.276862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.276862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.459044 (E_RNA) where: Base-Base interactions energy: -364.702 where: short stacking energy: -134.460 Base-Backbone interact. energy: -0.104 local terms energy: -138.653941 where: bonds (distance) C4'-P energy: -21.423 bonds (distance) P-C4' energy: -29.799 flat angles C4'-P-C4' energy: -28.366 flat angles P-C4'-P energy: -19.366 tors. eta vs tors. theta energy: -39.699 Dist. restrs. and SS energy: 1.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -479.949602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.949602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.502332 (E_RNA) where: Base-Base interactions energy: -369.605 where: short stacking energy: -137.541 Base-Backbone interact. energy: 1.413 local terms energy: -117.309877 where: bonds (distance) C4'-P energy: -17.145 bonds (distance) P-C4' energy: -18.986 flat angles C4'-P-C4' energy: -27.387 flat angles P-C4'-P energy: -15.613 tors. eta vs tors. theta energy: -38.179 Dist. restrs. and SS energy: 5.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -599.438631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.438631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.608733 (E_RNA) where: Base-Base interactions energy: -438.072 where: short stacking energy: -165.953 Base-Backbone interact. energy: -0.002 local terms energy: -161.534543 where: bonds (distance) C4'-P energy: -30.337 bonds (distance) P-C4' energy: -32.482 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -19.306 tors. eta vs tors. theta energy: -49.247 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: 424 Temperature: 0.950000 Total energy: -594.766513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.766513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.190990 (E_RNA) where: Base-Base interactions energy: -434.524 where: short stacking energy: -165.864 Base-Backbone interact. energy: -0.157 local terms energy: -160.579886 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -32.837 flat angles C4'-P-C4' energy: -32.824 flat angles P-C4'-P energy: -20.065 tors. eta vs tors. theta energy: -48.437 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -595.346463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.346463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.654120 (E_RNA) where: Base-Base interactions energy: -430.411 where: short stacking energy: -161.512 Base-Backbone interact. energy: -0.240 local terms energy: -165.002697 where: bonds (distance) C4'-P energy: -30.251 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -33.579 flat angles P-C4'-P energy: -23.956 tors. eta vs tors. theta energy: -51.008 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -584.268477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.268477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.438935 (E_RNA) where: Base-Base interactions energy: -430.140 where: short stacking energy: -162.216 Base-Backbone interact. energy: -0.165 local terms energy: -154.133621 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -27.253 flat angles C4'-P-C4' energy: -29.213 flat angles P-C4'-P energy: -22.082 tors. eta vs tors. theta energy: -49.060 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -540.718251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.718251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.478197 (E_RNA) where: Base-Base interactions energy: -394.656 where: short stacking energy: -143.297 Base-Backbone interact. energy: -0.550 local terms energy: -146.272420 where: bonds (distance) C4'-P energy: -18.155 bonds (distance) P-C4' energy: -28.943 flat angles C4'-P-C4' energy: -34.669 flat angles P-C4'-P energy: -24.649 tors. eta vs tors. theta energy: -39.857 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -568.015610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.015610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.590754 (E_RNA) where: Base-Base interactions energy: -421.274 where: short stacking energy: -162.425 Base-Backbone interact. energy: -0.575 local terms energy: -146.741685 where: bonds (distance) C4'-P energy: -19.005 bonds (distance) P-C4' energy: -20.996 flat angles C4'-P-C4' energy: -33.180 flat angles P-C4'-P energy: -24.684 tors. eta vs tors. theta energy: -48.876 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -555.497431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.497431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.673414 (E_RNA) where: Base-Base interactions energy: -416.654 where: short stacking energy: -157.191 Base-Backbone interact. energy: -0.008 local terms energy: -139.011728 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -16.975 flat angles C4'-P-C4' energy: -29.405 flat angles P-C4'-P energy: -22.021 tors. eta vs tors. theta energy: -48.405 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -505.445377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.445377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.695913 (E_RNA) where: Base-Base interactions energy: -372.845 where: short stacking energy: -139.178 Base-Backbone interact. energy: -0.677 local terms energy: -134.174217 where: bonds (distance) C4'-P energy: -19.502 bonds (distance) P-C4' energy: -29.083 flat angles C4'-P-C4' energy: -27.995 flat angles P-C4'-P energy: -18.432 tors. eta vs tors. theta energy: -39.163 Dist. restrs. and SS energy: 2.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -477.204010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.204010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.106615 (E_RNA) where: Base-Base interactions energy: -345.387 where: short stacking energy: -129.154 Base-Backbone interact. energy: -0.652 local terms energy: -137.032215 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -26.022 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -17.593 tors. eta vs tors. theta energy: -37.787 Dist. restrs. and SS energy: 4.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.965 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -500.083903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.083903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.945227 (E_RNA) where: Base-Base interactions energy: -379.451 where: short stacking energy: -140.273 Base-Backbone interact. energy: -0.037 local terms energy: -124.457345 where: bonds (distance) C4'-P energy: -21.542 bonds (distance) P-C4' energy: -19.302 flat angles C4'-P-C4' energy: -29.060 flat angles P-C4'-P energy: -18.081 tors. eta vs tors. theta energy: -36.472 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: 1, replica: 8 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -602.920921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.920921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.998864 (E_RNA) where: Base-Base interactions energy: -441.240 where: short stacking energy: -166.386 Base-Backbone interact. energy: -0.123 local terms energy: -161.635739 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -28.779 flat angles C4'-P-C4' energy: -31.109 flat angles P-C4'-P energy: -24.780 tors. eta vs tors. theta energy: -49.266 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -592.290058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.290058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.521927 (E_RNA) where: Base-Base interactions energy: -424.422 where: short stacking energy: -166.616 Base-Backbone interact. energy: -0.575 local terms energy: -167.524584 where: bonds (distance) C4'-P energy: -27.541 bonds (distance) P-C4' energy: -32.293 flat angles C4'-P-C4' energy: -32.837 flat angles P-C4'-P energy: -24.973 tors. eta vs tors. theta energy: -49.882 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: 10 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -591.324277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.324277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.542326 (E_RNA) where: Base-Base interactions energy: -422.598 where: short stacking energy: -163.836 Base-Backbone interact. energy: -0.018 local terms energy: -168.927023 where: bonds (distance) C4'-P energy: -29.869 bonds (distance) P-C4' energy: -31.892 flat angles C4'-P-C4' energy: -34.346 flat angles P-C4'-P energy: -23.513 tors. eta vs tors. theta energy: -49.308 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: 5 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -575.061587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.061587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.167089 (E_RNA) where: Base-Base interactions energy: -429.616 where: short stacking energy: -158.515 Base-Backbone interact. energy: -0.003 local terms energy: -145.548345 where: bonds (distance) C4'-P energy: -17.187 bonds (distance) P-C4' energy: -33.453 flat angles C4'-P-C4' energy: -30.001 flat angles P-C4'-P energy: -16.946 tors. eta vs tors. theta energy: -47.961 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -544.856079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.856079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.299951 (E_RNA) where: Base-Base interactions energy: -410.109 where: short stacking energy: -148.560 Base-Backbone interact. energy: -0.731 local terms energy: -134.460174 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -20.033 flat angles C4'-P-C4' energy: -31.231 flat angles P-C4'-P energy: -19.224 tors. eta vs tors. theta energy: -38.607 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -569.324948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.324948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.764216 (E_RNA) where: Base-Base interactions energy: -419.996 where: short stacking energy: -156.126 Base-Backbone interact. energy: -0.211 local terms energy: -149.557544 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -25.443 flat angles C4'-P-C4' energy: -29.823 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -45.766 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -542.303103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.303103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.572883 (E_RNA) where: Base-Base interactions energy: -403.540 where: short stacking energy: -145.304 Base-Backbone interact. energy: -0.001 local terms energy: -139.032303 where: bonds (distance) C4'-P energy: -17.685 bonds (distance) P-C4' energy: -26.199 flat angles C4'-P-C4' energy: -29.010 flat angles P-C4'-P energy: -20.974 tors. eta vs tors. theta energy: -45.164 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: 6 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -487.786331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.786331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.057542 (E_RNA) where: Base-Base interactions energy: -359.306 where: short stacking energy: -135.275 Base-Backbone interact. energy: -0.096 local terms energy: -135.655334 where: bonds (distance) C4'-P energy: -24.583 bonds (distance) P-C4' energy: -27.622 flat angles C4'-P-C4' energy: -28.593 flat angles P-C4'-P energy: -19.572 tors. eta vs tors. theta energy: -35.284 Dist. restrs. and SS energy: 7.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -485.488314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.488314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.440884 (E_RNA) where: Base-Base interactions energy: -344.162 where: short stacking energy: -135.947 Base-Backbone interact. energy: -0.007 local terms energy: -144.271837 where: bonds (distance) C4'-P energy: -32.891 bonds (distance) P-C4' energy: -27.455 flat angles C4'-P-C4' energy: -31.179 flat angles P-C4'-P energy: -17.064 tors. eta vs tors. theta energy: -35.682 Dist. restrs. and SS energy: 2.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -486.238576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.238576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.573028 (E_RNA) where: Base-Base interactions energy: -358.227 where: short stacking energy: -129.909 Base-Backbone interact. energy: -0.103 local terms energy: -129.243304 where: bonds (distance) C4'-P energy: -21.828 bonds (distance) P-C4' energy: -24.430 flat angles C4'-P-C4' energy: -29.265 flat angles P-C4'-P energy: -15.917 tors. eta vs tors. theta energy: -37.804 Dist. restrs. and SS energy: 1.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -607.544662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.544662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.887620 (E_RNA) where: Base-Base interactions energy: -439.102 where: short stacking energy: -171.225 Base-Backbone interact. energy: -0.000 local terms energy: -168.785602 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -30.478 flat angles C4'-P-C4' energy: -34.263 flat angles P-C4'-P energy: -25.692 tors. eta vs tors. theta energy: -51.402 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -600.715029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.715029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.935085 (E_RNA) where: Base-Base interactions energy: -424.867 where: short stacking energy: -159.399 Base-Backbone interact. energy: -0.010 local terms energy: -176.057664 where: bonds (distance) C4'-P energy: -32.275 bonds (distance) P-C4' energy: -33.234 flat angles C4'-P-C4' energy: -35.688 flat angles P-C4'-P energy: -25.784 tors. eta vs tors. theta energy: -49.077 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -586.480632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.480632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.765940 (E_RNA) where: Base-Base interactions energy: -429.668 where: short stacking energy: -160.622 Base-Backbone interact. energy: 0.462 local terms energy: -157.559656 where: bonds (distance) C4'-P energy: -30.360 bonds (distance) P-C4' energy: -25.146 flat angles C4'-P-C4' energy: -31.385 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: -49.305 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: 426 Temperature: 1.050000 Total energy: -581.192917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.192917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.319903 (E_RNA) where: Base-Base interactions energy: -429.243 where: short stacking energy: -159.724 Base-Backbone interact. energy: -0.005 local terms energy: -153.723052 where: bonds (distance) C4'-P energy: -27.068 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -30.008 flat angles P-C4'-P energy: -22.931 tors. eta vs tors. theta energy: -48.892 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.651 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -588.651857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.651857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.997609 (E_RNA) where: Base-Base interactions energy: -421.850 where: short stacking energy: -155.960 Base-Backbone interact. energy: -0.001 local terms energy: -167.146705 where: bonds (distance) C4'-P energy: -32.096 bonds (distance) P-C4' energy: -30.526 flat angles C4'-P-C4' energy: -32.003 flat angles P-C4'-P energy: -22.373 tors. eta vs tors. theta energy: -50.150 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -525.295355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.295355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.929654 (E_RNA) where: Base-Base interactions energy: -393.027 where: short stacking energy: -141.004 Base-Backbone interact. energy: 0.198 local terms energy: -133.100441 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -20.650 flat angles C4'-P-C4' energy: -29.294 flat angles P-C4'-P energy: -18.968 tors. eta vs tors. theta energy: -38.512 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -552.806943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.806943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.665523 (E_RNA) where: Base-Base interactions energy: -411.427 where: short stacking energy: -156.050 Base-Backbone interact. energy: -0.001 local terms energy: -142.237100 where: bonds (distance) C4'-P energy: -19.559 bonds (distance) P-C4' energy: -23.343 flat angles C4'-P-C4' energy: -30.640 flat angles P-C4'-P energy: -23.460 tors. eta vs tors. theta energy: -45.234 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -477.270246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.270246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.015879 (E_RNA) where: Base-Base interactions energy: -364.012 where: short stacking energy: -126.116 Base-Backbone interact. energy: 1.056 local terms energy: -123.763008 where: bonds (distance) C4'-P energy: -14.320 bonds (distance) P-C4' energy: -30.627 flat angles C4'-P-C4' energy: -25.894 flat angles P-C4'-P energy: -17.600 tors. eta vs tors. theta energy: -35.322 Dist. restrs. and SS energy: 7.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.703 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -476.039051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.039051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.886440 (E_RNA) where: Base-Base interactions energy: -357.509 where: short stacking energy: -135.059 Base-Backbone interact. energy: 2.031 local terms energy: -124.408949 where: bonds (distance) C4'-P energy: -27.641 bonds (distance) P-C4' energy: -26.132 flat angles C4'-P-C4' energy: -20.498 flat angles P-C4'-P energy: -13.893 tors. eta vs tors. theta energy: -36.245 Dist. restrs. and SS energy: 3.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -476.173876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.173876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.914659 (E_RNA) where: Base-Base interactions energy: -353.980 where: short stacking energy: -132.544 Base-Backbone interact. energy: -0.012 local terms energy: -124.922816 where: bonds (distance) C4'-P energy: -16.617 bonds (distance) P-C4' energy: -24.028 flat angles C4'-P-C4' energy: -29.713 flat angles P-C4'-P energy: -17.978 tors. eta vs tors. theta energy: -36.586 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: 1, replica: 8 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -606.533025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.533025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.699602 (E_RNA) where: Base-Base interactions energy: -441.729 where: short stacking energy: -174.009 Base-Backbone interact. energy: -0.043 local terms energy: -164.927341 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -30.679 flat angles C4'-P-C4' energy: -32.990 flat angles P-C4'-P energy: -27.876 tors. eta vs tors. theta energy: -48.617 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: 5 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -587.134366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.134366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.424298 (E_RNA) where: Base-Base interactions energy: -430.513 where: short stacking energy: -160.487 Base-Backbone interact. energy: -0.004 local terms energy: -157.730611 where: bonds (distance) C4'-P energy: -23.540 bonds (distance) P-C4' energy: -31.779 flat angles C4'-P-C4' energy: -31.353 flat angles P-C4'-P energy: -21.167 tors. eta vs tors. theta energy: -49.891 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.823 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -594.452093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.452093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.773180 (E_RNA) where: Base-Base interactions energy: -427.642 where: short stacking energy: -164.090 Base-Backbone interact. energy: -0.002 local terms energy: -167.129361 where: bonds (distance) C4'-P energy: -27.304 bonds (distance) P-C4' energy: -28.647 flat angles C4'-P-C4' energy: -30.953 flat angles P-C4'-P energy: -28.242 tors. eta vs tors. theta energy: -51.984 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -588.416163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.416163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.697926 (E_RNA) where: Base-Base interactions energy: -432.098 where: short stacking energy: -166.948 Base-Backbone interact. energy: -0.000 local terms energy: -156.599687 where: bonds (distance) C4'-P energy: -29.529 bonds (distance) P-C4' energy: -29.044 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -19.268 tors. eta vs tors. theta energy: -48.460 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: 427 Temperature: 1.100000 Total energy: -575.205480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.205480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.379463 (E_RNA) where: Base-Base interactions energy: -412.454 where: short stacking energy: -163.063 Base-Backbone interact. energy: -0.019 local terms energy: -162.906223 where: bonds (distance) C4'-P energy: -25.708 bonds (distance) P-C4' energy: -30.814 flat angles C4'-P-C4' energy: -33.022 flat angles P-C4'-P energy: -24.855 tors. eta vs tors. theta energy: -48.507 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -569.543860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.543860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.915388 (E_RNA) where: Base-Base interactions energy: -421.540 where: short stacking energy: -156.445 Base-Backbone interact. energy: -0.002 local terms energy: -148.373079 where: bonds (distance) C4'-P energy: -21.700 bonds (distance) P-C4' energy: -29.375 flat angles C4'-P-C4' energy: -31.672 flat angles P-C4'-P energy: -15.445 tors. eta vs tors. theta energy: -50.181 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: 1 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -516.668588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.668588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.798758 (E_RNA) where: Base-Base interactions energy: -384.345 where: short stacking energy: -140.912 Base-Backbone interact. energy: -0.995 local terms energy: -135.458712 where: bonds (distance) C4'-P energy: -22.567 bonds (distance) P-C4' energy: -28.604 flat angles C4'-P-C4' energy: -28.720 flat angles P-C4'-P energy: -16.173 tors. eta vs tors. theta energy: -39.395 Dist. restrs. and SS energy: 4.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -508.660637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.660637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.800828 (E_RNA) where: Base-Base interactions energy: -383.687 where: short stacking energy: -144.337 Base-Backbone interact. energy: 0.743 local terms energy: -126.856889 where: bonds (distance) C4'-P energy: -17.665 bonds (distance) P-C4' energy: -27.231 flat angles C4'-P-C4' energy: -26.987 flat angles P-C4'-P energy: -16.059 tors. eta vs tors. theta energy: -38.915 Dist. restrs. and SS energy: 1.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -478.121726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.121726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.204417 (E_RNA) where: Base-Base interactions energy: -360.706 where: short stacking energy: -135.771 Base-Backbone interact. energy: -0.039 local terms energy: -123.459486 where: bonds (distance) C4'-P energy: -18.982 bonds (distance) P-C4' energy: -18.871 flat angles C4'-P-C4' energy: -31.523 flat angles P-C4'-P energy: -15.203 tors. eta vs tors. theta energy: -38.881 Dist. restrs. and SS energy: 6.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -454.570016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.570016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.292197 (E_RNA) where: Base-Base interactions energy: -334.229 where: short stacking energy: -124.517 Base-Backbone interact. energy: -1.688 local terms energy: -123.375169 where: bonds (distance) C4'-P energy: -21.379 bonds (distance) P-C4' energy: -18.706 flat angles C4'-P-C4' energy: -29.135 flat angles P-C4'-P energy: -18.035 tors. eta vs tors. theta energy: -36.120 Dist. restrs. and SS energy: 4.722 (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: 428 Temperature: 0.900000 Total energy: -605.289246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.289246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.540441 (E_RNA) where: Base-Base interactions energy: -449.305 where: short stacking energy: -173.159 Base-Backbone interact. energy: -0.001 local terms energy: -156.600739 where: bonds (distance) C4'-P energy: -26.917 bonds (distance) P-C4' energy: -23.776 flat angles C4'-P-C4' energy: -32.895 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: -48.400 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -590.267768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.267768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.373597 (E_RNA) where: Base-Base interactions energy: -430.243 where: short stacking energy: -161.382 Base-Backbone interact. energy: -0.010 local terms energy: -160.120739 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -30.605 flat angles C4'-P-C4' energy: -31.877 flat angles P-C4'-P energy: -24.569 tors. eta vs tors. theta energy: -47.014 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: 4 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -580.758650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.758650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.348451 (E_RNA) where: Base-Base interactions energy: -427.458 where: short stacking energy: -159.210 Base-Backbone interact. energy: -0.000 local terms energy: -153.890047 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -27.051 flat angles C4'-P-C4' energy: -31.716 flat angles P-C4'-P energy: -24.289 tors. eta vs tors. theta energy: -48.479 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: 2 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -580.605819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.605819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.889620 (E_RNA) where: Base-Base interactions energy: -424.527 where: short stacking energy: -163.399 Base-Backbone interact. energy: -0.004 local terms energy: -156.358530 where: bonds (distance) C4'-P energy: -24.114 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -33.418 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: -48.410 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: 3 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -574.115978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.115978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.426696 (E_RNA) where: Base-Base interactions energy: -428.967 where: short stacking energy: -162.428 Base-Backbone interact. energy: 2.726 local terms energy: -148.186371 where: bonds (distance) C4'-P energy: -20.356 bonds (distance) P-C4' energy: -33.313 flat angles C4'-P-C4' energy: -26.133 flat angles P-C4'-P energy: -19.876 tors. eta vs tors. theta energy: -48.509 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -563.428329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.428329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.012378 (E_RNA) where: Base-Base interactions energy: -417.047 where: short stacking energy: -160.518 Base-Backbone interact. energy: -0.013 local terms energy: -146.953216 where: bonds (distance) C4'-P energy: -17.887 bonds (distance) P-C4' energy: -26.261 flat angles C4'-P-C4' energy: -30.363 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -50.012 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -537.180709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.180709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.478924 (E_RNA) where: Base-Base interactions energy: -403.621 where: short stacking energy: -148.514 Base-Backbone interact. energy: 0.006 local terms energy: -136.863614 where: bonds (distance) C4'-P energy: -23.076 bonds (distance) P-C4' energy: -21.733 flat angles C4'-P-C4' energy: -34.347 flat angles P-C4'-P energy: -17.282 tors. eta vs tors. theta energy: -40.427 Dist. restrs. and SS energy: 3.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -477.283372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.283372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.576399 (E_RNA) where: Base-Base interactions energy: -365.754 where: short stacking energy: -135.524 Base-Backbone interact. energy: 0.219 local terms energy: -117.042041 where: bonds (distance) C4'-P energy: -20.223 bonds (distance) P-C4' energy: -21.590 flat angles C4'-P-C4' energy: -23.072 flat angles P-C4'-P energy: -16.412 tors. eta vs tors. theta energy: -35.745 Dist. restrs. and SS energy: 5.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -469.468300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.468300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.314105 (E_RNA) where: Base-Base interactions energy: -350.789 where: short stacking energy: -123.494 Base-Backbone interact. energy: -0.816 local terms energy: -126.709723 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -29.311 flat angles C4'-P-C4' energy: -22.924 flat angles P-C4'-P energy: -11.135 tors. eta vs tors. theta energy: -37.639 Dist. restrs. and SS energy: 8.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -470.417208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.417208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.737667 (E_RNA) where: Base-Base interactions energy: -350.486 where: short stacking energy: -134.417 Base-Backbone interact. energy: 0.415 local terms energy: -125.666654 where: bonds (distance) C4'-P energy: -17.950 bonds (distance) P-C4' energy: -30.962 flat angles C4'-P-C4' energy: -21.704 flat angles P-C4'-P energy: -14.542 tors. eta vs tors. theta energy: -40.509 Dist. restrs. and SS energy: 5.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -600.189687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.189687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.244880 (E_RNA) where: Base-Base interactions energy: -440.048 where: short stacking energy: -166.886 Base-Backbone interact. energy: -0.293 local terms energy: -159.903789 where: bonds (distance) C4'-P energy: -22.560 bonds (distance) P-C4' energy: -28.001 flat angles C4'-P-C4' energy: -32.915 flat angles P-C4'-P energy: -25.269 tors. eta vs tors. theta energy: -51.159 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: 4 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -599.924247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.924247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.365026 (E_RNA) where: Base-Base interactions energy: -432.786 where: short stacking energy: -167.217 Base-Backbone interact. energy: -0.001 local terms energy: -167.577504 where: bonds (distance) C4'-P energy: -28.892 bonds (distance) P-C4' energy: -33.191 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -24.908 tors. eta vs tors. theta energy: -48.980 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: 3, replica: 5 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -589.196355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.196355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.353746 (E_RNA) where: Base-Base interactions energy: -432.723 where: short stacking energy: -161.715 Base-Backbone interact. energy: -0.022 local terms energy: -156.608443 where: bonds (distance) C4'-P energy: -25.885 bonds (distance) P-C4' energy: -30.859 flat angles C4'-P-C4' energy: -28.926 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -48.785 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -584.427654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.427654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.486043 (E_RNA) where: Base-Base interactions energy: -430.304 where: short stacking energy: -163.871 Base-Backbone interact. energy: -0.000 local terms energy: -154.182093 where: bonds (distance) C4'-P energy: -22.425 bonds (distance) P-C4' energy: -29.162 flat angles C4'-P-C4' energy: -29.361 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -50.440 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: 5, replica: 2 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -579.986379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.986379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.218587 (E_RNA) where: Base-Base interactions energy: -421.626 where: short stacking energy: -160.442 Base-Backbone interact. energy: -0.004 local terms energy: -158.589206 where: bonds (distance) C4'-P energy: -27.564 bonds (distance) P-C4' energy: -25.621 flat angles C4'-P-C4' energy: -29.592 flat angles P-C4'-P energy: -25.626 tors. eta vs tors. theta energy: -50.187 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: 10 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -567.928986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.928986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.082080 (E_RNA) where: Base-Base interactions energy: -421.344 where: short stacking energy: -157.975 Base-Backbone interact. energy: -0.016 local terms energy: -146.722260 where: bonds (distance) C4'-P energy: -21.418 bonds (distance) P-C4' energy: -25.936 flat angles C4'-P-C4' energy: -31.067 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -47.753 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: 1 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -506.799682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.799682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.600990 (E_RNA) where: Base-Base interactions energy: -375.815 where: short stacking energy: -140.080 Base-Backbone interact. energy: -0.068 local terms energy: -131.718160 where: bonds (distance) C4'-P energy: -24.025 bonds (distance) P-C4' energy: -26.234 flat angles C4'-P-C4' energy: -29.207 flat angles P-C4'-P energy: -18.819 tors. eta vs tors. theta energy: -33.433 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -493.088092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.088092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.046713 (E_RNA) where: Base-Base interactions energy: -367.204 where: short stacking energy: -142.610 Base-Backbone interact. energy: 0.389 local terms energy: -131.231854 where: bonds (distance) C4'-P energy: -24.270 bonds (distance) P-C4' energy: -26.080 flat angles C4'-P-C4' energy: -26.323 flat angles P-C4'-P energy: -18.323 tors. eta vs tors. theta energy: -36.236 Dist. restrs. and SS energy: 4.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -461.527462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.527462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.305311 (E_RNA) where: Base-Base interactions energy: -344.753 where: short stacking energy: -131.653 Base-Backbone interact. energy: -0.505 local terms energy: -124.047385 where: bonds (distance) C4'-P energy: -22.771 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -28.152 flat angles P-C4'-P energy: -10.238 tors. eta vs tors. theta energy: -36.876 Dist. restrs. and SS energy: 7.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -465.643861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.643861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.370496 (E_RNA) where: Base-Base interactions energy: -348.769 where: short stacking energy: -130.290 Base-Backbone interact. energy: -0.069 local terms energy: -118.532476 where: bonds (distance) C4'-P energy: -20.746 bonds (distance) P-C4' energy: -16.283 flat angles C4'-P-C4' energy: -26.534 flat angles P-C4'-P energy: -19.539 tors. eta vs tors. theta energy: -35.431 Dist. restrs. and SS energy: 1.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -606.699159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.699159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.043942 (E_RNA) where: Base-Base interactions energy: -443.659 where: short stacking energy: -169.321 Base-Backbone interact. energy: -0.001 local terms energy: -163.383650 where: bonds (distance) C4'-P energy: -30.117 bonds (distance) P-C4' energy: -24.369 flat angles C4'-P-C4' energy: -35.045 flat angles P-C4'-P energy: -24.210 tors. eta vs tors. theta energy: -49.643 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -592.050470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.050470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.321270 (E_RNA) where: Base-Base interactions energy: -429.864 where: short stacking energy: -162.589 Base-Backbone interact. energy: -0.001 local terms energy: -162.455890 where: bonds (distance) C4'-P energy: -29.210 bonds (distance) P-C4' energy: -26.111 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -25.688 tors. eta vs tors. theta energy: -50.376 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: 3 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -606.423590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.423590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.828769 (E_RNA) where: Base-Base interactions energy: -436.578 where: short stacking energy: -167.750 Base-Backbone interact. energy: -0.819 local terms energy: -169.431437 where: bonds (distance) C4'-P energy: -30.843 bonds (distance) P-C4' energy: -27.433 flat angles C4'-P-C4' energy: -32.101 flat angles P-C4'-P energy: -27.514 tors. eta vs tors. theta energy: -51.542 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -572.172699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.172699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.441798 (E_RNA) where: Base-Base interactions energy: -422.224 where: short stacking energy: -159.364 Base-Backbone interact. energy: -0.009 local terms energy: -150.209258 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -30.868 flat angles C4'-P-C4' energy: -28.808 flat angles P-C4'-P energy: -19.190 tors. eta vs tors. theta energy: -46.438 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -577.576708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.576708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.901312 (E_RNA) where: Base-Base interactions energy: -421.664 where: short stacking energy: -156.123 Base-Backbone interact. energy: 1.163 local terms energy: -157.399841 where: bonds (distance) C4'-P energy: -29.195 bonds (distance) P-C4' energy: -26.909 flat angles C4'-P-C4' energy: -28.497 flat angles P-C4'-P energy: -24.147 tors. eta vs tors. theta energy: -48.652 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -555.950734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.950734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.581934 (E_RNA) where: Base-Base interactions energy: -399.796 where: short stacking energy: -154.207 Base-Backbone interact. energy: -0.062 local terms energy: -156.723764 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -27.008 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -49.749 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -516.285802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.285802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.111733 (E_RNA) where: Base-Base interactions energy: -386.818 where: short stacking energy: -144.201 Base-Backbone interact. energy: 1.908 local terms energy: -134.201507 where: bonds (distance) C4'-P energy: -27.853 bonds (distance) P-C4' energy: -18.357 flat angles C4'-P-C4' energy: -28.029 flat angles P-C4'-P energy: -18.746 tors. eta vs tors. theta energy: -41.216 Dist. restrs. and SS energy: 2.826 (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: 1 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -510.073343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.073343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.421048 (E_RNA) where: Base-Base interactions energy: -372.718 where: short stacking energy: -146.034 Base-Backbone interact. energy: 2.782 local terms energy: -141.484222 where: bonds (distance) C4'-P energy: -20.515 bonds (distance) P-C4' energy: -24.755 flat angles C4'-P-C4' energy: -32.217 flat angles P-C4'-P energy: -23.114 tors. eta vs tors. theta energy: -40.883 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: 9 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -470.646632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.646632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.015739 (E_RNA) where: Base-Base interactions energy: -352.119 where: short stacking energy: -119.698 Base-Backbone interact. energy: -0.553 local terms energy: -119.343915 where: bonds (distance) C4'-P energy: -22.046 bonds (distance) P-C4' energy: -21.723 flat angles C4'-P-C4' energy: -23.749 flat angles P-C4'-P energy: -18.259 tors. eta vs tors. theta energy: -33.567 Dist. restrs. and SS energy: 1.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -430.680960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.680960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.142435 (E_RNA) where: Base-Base interactions energy: -336.461 where: short stacking energy: -123.950 Base-Backbone interact. energy: -0.024 local terms energy: -99.657038 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -19.013 flat angles C4'-P-C4' energy: -16.654 flat angles P-C4'-P energy: -10.623 tors. eta vs tors. theta energy: -31.724 Dist. restrs. and SS energy: 5.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -603.186385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.186385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.263693 (E_RNA) where: Base-Base interactions energy: -443.280 where: short stacking energy: -168.685 Base-Backbone interact. energy: -0.001 local terms energy: -159.982132 where: bonds (distance) C4'-P energy: -28.826 bonds (distance) P-C4' energy: -26.796 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -22.628 tors. eta vs tors. theta energy: -50.632 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: 4 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -592.340229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.340229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.649424 (E_RNA) where: Base-Base interactions energy: -428.777 where: short stacking energy: -163.560 Base-Backbone interact. energy: -0.002 local terms energy: -163.870836 where: bonds (distance) C4'-P energy: -27.168 bonds (distance) P-C4' energy: -32.445 flat angles C4'-P-C4' energy: -32.049 flat angles P-C4'-P energy: -20.739 tors. eta vs tors. theta energy: -51.470 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: 3 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -594.774886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.774886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.944404 (E_RNA) where: Base-Base interactions energy: -435.014 where: short stacking energy: -166.708 Base-Backbone interact. energy: -0.004 local terms energy: -159.925888 where: bonds (distance) C4'-P energy: -27.436 bonds (distance) P-C4' energy: -25.971 flat angles C4'-P-C4' energy: -34.756 flat angles P-C4'-P energy: -22.592 tors. eta vs tors. theta energy: -49.171 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -584.791872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.791872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.098404 (E_RNA) where: Base-Base interactions energy: -423.539 where: short stacking energy: -159.530 Base-Backbone interact. energy: -0.041 local terms energy: -161.517769 where: bonds (distance) C4'-P energy: -28.569 bonds (distance) P-C4' energy: -29.818 flat angles C4'-P-C4' energy: -30.429 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: -50.742 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: 5 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -575.959928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.959928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.375275 (E_RNA) where: Base-Base interactions energy: -423.519 where: short stacking energy: -161.025 Base-Backbone interact. energy: -0.124 local terms energy: -152.732127 where: bonds (distance) C4'-P energy: -20.842 bonds (distance) P-C4' energy: -27.488 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -24.944 tors. eta vs tors. theta energy: -48.416 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: 6, replica: 10 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -574.691774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.691774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.046316 (E_RNA) where: Base-Base interactions energy: -415.737 where: short stacking energy: -154.218 Base-Backbone interact. energy: -0.047 local terms energy: -160.037843 where: bonds (distance) C4'-P energy: -28.372 bonds (distance) P-C4' energy: -26.936 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -23.722 tors. eta vs tors. theta energy: -50.433 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.776 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -497.145270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.145270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.111861 (E_RNA) where: Base-Base interactions energy: -374.331 where: short stacking energy: -138.902 Base-Backbone interact. energy: 3.424 local terms energy: -133.205108 where: bonds (distance) C4'-P energy: -21.764 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -32.036 flat angles P-C4'-P energy: -18.236 tors. eta vs tors. theta energy: -34.371 Dist. restrs. and SS energy: 6.967 (S_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: 431 Temperature: 1.250000 Total energy: -529.468841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.468841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.866729 (E_RNA) where: Base-Base interactions energy: -390.690 where: short stacking energy: -138.321 Base-Backbone interact. energy: -0.773 local terms energy: -139.403997 where: bonds (distance) C4'-P energy: -23.988 bonds (distance) P-C4' energy: -24.551 flat angles C4'-P-C4' energy: -29.063 flat angles P-C4'-P energy: -21.405 tors. eta vs tors. theta energy: -40.397 Dist. restrs. and SS energy: 1.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -470.219104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.219104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.600451 (E_RNA) where: Base-Base interactions energy: -354.194 where: short stacking energy: -126.047 Base-Backbone interact. energy: 3.562 local terms energy: -120.967852 where: bonds (distance) C4'-P energy: -27.165 bonds (distance) P-C4' energy: -21.144 flat angles C4'-P-C4' energy: -21.007 flat angles P-C4'-P energy: -20.427 tors. eta vs tors. theta energy: -31.225 Dist. restrs. and SS energy: 1.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -454.384488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.384488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.276764 (E_RNA) where: Base-Base interactions energy: -344.769 where: short stacking energy: -120.259 Base-Backbone interact. energy: -0.245 local terms energy: -114.263029 where: bonds (distance) C4'-P energy: -23.319 bonds (distance) P-C4' energy: -19.805 flat angles C4'-P-C4' energy: -24.476 flat angles P-C4'-P energy: -16.573 tors. eta vs tors. theta energy: -30.090 Dist. restrs. and SS energy: 4.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -602.486721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.486721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.736208 (E_RNA) where: Base-Base interactions energy: -431.355 where: short stacking energy: -165.144 Base-Backbone interact. energy: -0.001 local terms energy: -171.380041 where: bonds (distance) C4'-P energy: -31.234 bonds (distance) P-C4' energy: -29.866 flat angles C4'-P-C4' energy: -33.008 flat angles P-C4'-P energy: -26.418 tors. eta vs tors. theta energy: -50.854 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -603.523034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.523034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.641404 (E_RNA) where: Base-Base interactions energy: -447.988 where: short stacking energy: -171.246 Base-Backbone interact. energy: -0.000 local terms energy: -155.653100 where: bonds (distance) C4'-P energy: -25.808 bonds (distance) P-C4' energy: -23.154 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -26.946 tors. eta vs tors. theta energy: -49.350 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: 2 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -593.319574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.319574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.400775 (E_RNA) where: Base-Base interactions energy: -436.391 where: short stacking energy: -163.149 Base-Backbone interact. energy: -0.002 local terms energy: -157.008423 where: bonds (distance) C4'-P energy: -28.864 bonds (distance) P-C4' energy: -23.004 flat angles C4'-P-C4' energy: -31.571 flat angles P-C4'-P energy: -23.942 tors. eta vs tors. theta energy: -49.628 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: 3 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -592.345565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.345565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.691645 (E_RNA) where: Base-Base interactions energy: -428.425 where: short stacking energy: -165.430 Base-Backbone interact. energy: -0.000 local terms energy: -165.294891 where: bonds (distance) C4'-P energy: -26.228 bonds (distance) P-C4' energy: -31.863 flat angles C4'-P-C4' energy: -32.330 flat angles P-C4'-P energy: -24.266 tors. eta vs tors. theta energy: -50.608 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.028 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -576.478609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.478609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.639383 (E_RNA) where: Base-Base interactions energy: -426.237 where: short stacking energy: -159.816 Base-Backbone interact. energy: -0.047 local terms energy: -150.355486 where: bonds (distance) C4'-P energy: -22.197 bonds (distance) P-C4' energy: -26.270 flat angles C4'-P-C4' energy: -28.412 flat angles P-C4'-P energy: -24.414 tors. eta vs tors. theta energy: -49.063 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -559.847265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.847265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.139296 (E_RNA) where: Base-Base interactions energy: -420.175 where: short stacking energy: -158.529 Base-Backbone interact. energy: -0.495 local terms energy: -139.469924 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -21.206 flat angles C4'-P-C4' energy: -27.017 flat angles P-C4'-P energy: -20.482 tors. eta vs tors. theta energy: -44.816 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: 1 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -528.941786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.941786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.012481 (E_RNA) where: Base-Base interactions energy: -391.953 where: short stacking energy: -146.008 Base-Backbone interact. energy: 2.366 local terms energy: -140.425819 where: bonds (distance) C4'-P energy: -22.610 bonds (distance) P-C4' energy: -27.632 flat angles C4'-P-C4' energy: -29.318 flat angles P-C4'-P energy: -22.589 tors. eta vs tors. theta energy: -38.277 Dist. restrs. and SS energy: 1.071 (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: 7 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -499.100981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.100981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.920568 (E_RNA) where: Base-Base interactions energy: -368.796 where: short stacking energy: -133.936 Base-Backbone interact. energy: 0.366 local terms energy: -133.490132 where: bonds (distance) C4'-P energy: -18.684 bonds (distance) P-C4' energy: -23.291 flat angles C4'-P-C4' energy: -33.576 flat angles P-C4'-P energy: -19.513 tors. eta vs tors. theta energy: -38.427 Dist. restrs. and SS energy: 2.820 (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: 432 Temperature: 1.300000 Total energy: -477.109616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.109616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.226799 (E_RNA) where: Base-Base interactions energy: -355.978 where: short stacking energy: -137.659 Base-Backbone interact. energy: 0.032 local terms energy: -127.280960 where: bonds (distance) C4'-P energy: -21.029 bonds (distance) P-C4' energy: -28.009 flat angles C4'-P-C4' energy: -28.272 flat angles P-C4'-P energy: -12.905 tors. eta vs tors. theta energy: -37.066 Dist. restrs. and SS energy: 6.117 (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: 432 Temperature: 1.350000 Total energy: -437.375419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.375419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.221113 (E_RNA) where: Base-Base interactions energy: -338.536 where: short stacking energy: -128.138 Base-Backbone interact. energy: -0.403 local terms energy: -100.282393 where: bonds (distance) C4'-P energy: -17.959 bonds (distance) P-C4' energy: -14.252 flat angles C4'-P-C4' energy: -20.929 flat angles P-C4'-P energy: -12.545 tors. eta vs tors. theta energy: -34.597 Dist. restrs. and SS energy: 1.846 (S_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: 433 Temperature: 0.900000 Total energy: -601.955135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.955135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.207625 (E_RNA) where: Base-Base interactions energy: -436.729 where: short stacking energy: -167.782 Base-Backbone interact. energy: -0.001 local terms energy: -165.477528 where: bonds (distance) C4'-P energy: -28.311 bonds (distance) P-C4' energy: -30.177 flat angles C4'-P-C4' energy: -32.583 flat angles P-C4'-P energy: -24.891 tors. eta vs tors. theta energy: -49.515 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -598.197909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.197909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.523071 (E_RNA) where: Base-Base interactions energy: -435.903 where: short stacking energy: -172.713 Base-Backbone interact. energy: -0.004 local terms energy: -163.119793 where: bonds (distance) C4'-P energy: -31.107 bonds (distance) P-C4' energy: -27.616 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -24.788 tors. eta vs tors. theta energy: -47.952 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.503 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -585.646745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.646745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.965774 (E_RNA) where: Base-Base interactions energy: -434.120 where: short stacking energy: -168.149 Base-Backbone interact. energy: -0.001 local terms energy: -151.845124 where: bonds (distance) C4'-P energy: -20.684 bonds (distance) P-C4' energy: -29.401 flat angles C4'-P-C4' energy: -29.233 flat angles P-C4'-P energy: -24.673 tors. eta vs tors. theta energy: -47.855 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: 3 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -587.285230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.285230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.584414 (E_RNA) where: Base-Base interactions energy: -417.690 where: short stacking energy: -161.101 Base-Backbone interact. energy: -0.000 local terms energy: -169.921891 where: bonds (distance) C4'-P energy: -31.696 bonds (distance) P-C4' energy: -28.791 flat angles C4'-P-C4' energy: -34.404 flat angles P-C4'-P energy: -27.055 tors. eta vs tors. theta energy: -47.975 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -571.291561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.291561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.597135 (E_RNA) where: Base-Base interactions energy: -419.322 where: short stacking energy: -157.540 Base-Backbone interact. energy: -0.010 local terms energy: -152.265026 where: bonds (distance) C4'-P energy: -20.365 bonds (distance) P-C4' energy: -29.433 flat angles C4'-P-C4' energy: -31.003 flat angles P-C4'-P energy: -24.115 tors. eta vs tors. theta energy: -47.350 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: 5 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -572.047833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.047833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.218765 (E_RNA) where: Base-Base interactions energy: -424.393 where: short stacking energy: -160.687 Base-Backbone interact. energy: -0.001 local terms energy: -147.825269 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -17.934 flat angles C4'-P-C4' energy: -31.713 flat angles P-C4'-P energy: -22.780 tors. eta vs tors. theta energy: -48.484 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: 1 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -519.240901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.240901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.485555 (E_RNA) where: Base-Base interactions energy: -383.311 where: short stacking energy: -137.983 Base-Backbone interact. energy: 0.450 local terms energy: -136.624246 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -26.018 flat angles C4'-P-C4' energy: -24.380 flat angles P-C4'-P energy: -20.626 tors. eta vs tors. theta energy: -41.348 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: 7 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -494.258463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.258463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.144459 (E_RNA) where: Base-Base interactions energy: -363.388 where: short stacking energy: -131.037 Base-Backbone interact. energy: -0.157 local terms energy: -133.599500 where: bonds (distance) C4'-P energy: -22.419 bonds (distance) P-C4' energy: -25.433 flat angles C4'-P-C4' energy: -25.664 flat angles P-C4'-P energy: -20.858 tors. eta vs tors. theta energy: -39.226 Dist. restrs. and SS energy: 2.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -462.073157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.073157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.645686 (E_RNA) where: Base-Base interactions energy: -346.343 where: short stacking energy: -128.461 Base-Backbone interact. energy: -0.747 local terms energy: -124.507525 where: bonds (distance) C4'-P energy: -18.541 bonds (distance) P-C4' energy: -25.582 flat angles C4'-P-C4' energy: -25.767 flat angles P-C4'-P energy: -20.955 tors. eta vs tors. theta energy: -33.663 Dist. restrs. and SS energy: 7.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.952 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -428.635383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.635383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.710195 (E_RNA) where: Base-Base interactions energy: -330.669 where: short stacking energy: -114.972 Base-Backbone interact. energy: -0.252 local terms energy: -105.788865 where: bonds (distance) C4'-P energy: -19.359 bonds (distance) P-C4' energy: -19.492 flat angles C4'-P-C4' energy: -24.070 flat angles P-C4'-P energy: -14.270 tors. eta vs tors. theta energy: -28.599 Dist. restrs. and SS energy: 8.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -603.270951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.270951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.470318 (E_RNA) where: Base-Base interactions energy: -436.781 where: short stacking energy: -170.205 Base-Backbone interact. energy: -0.123 local terms energy: -166.566423 where: bonds (distance) C4'-P energy: -28.077 bonds (distance) P-C4' energy: -30.742 flat angles C4'-P-C4' energy: -31.177 flat angles P-C4'-P energy: -25.849 tors. eta vs tors. theta energy: -50.722 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: 4 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -600.686827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.686827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.924601 (E_RNA) where: Base-Base interactions energy: -436.213 where: short stacking energy: -165.531 Base-Backbone interact. energy: -0.003 local terms energy: -164.708450 where: bonds (distance) C4'-P energy: -28.545 bonds (distance) P-C4' energy: -33.282 flat angles C4'-P-C4' energy: -29.606 flat angles P-C4'-P energy: -24.206 tors. eta vs tors. theta energy: -49.070 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: 3 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -593.866064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.866064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.068017 (E_RNA) where: Base-Base interactions energy: -429.152 where: short stacking energy: -160.882 Base-Backbone interact. energy: -0.142 local terms energy: -166.576317 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -30.720 flat angles C4'-P-C4' energy: -34.276 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -51.385 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.802 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -591.630536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.630536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.056430 (E_RNA) where: Base-Base interactions energy: -425.922 where: short stacking energy: -161.645 Base-Backbone interact. energy: -0.122 local terms energy: -166.012397 where: bonds (distance) C4'-P energy: -25.528 bonds (distance) P-C4' energy: -32.285 flat angles C4'-P-C4' energy: -35.601 flat angles P-C4'-P energy: -22.954 tors. eta vs tors. theta energy: -49.644 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: 10 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -574.249159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.249159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.464656 (E_RNA) where: Base-Base interactions energy: -427.833 where: short stacking energy: -163.324 Base-Backbone interact. energy: -0.228 local terms energy: -146.413004 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -22.328 flat angles C4'-P-C4' energy: -29.136 flat angles P-C4'-P energy: -20.532 tors. eta vs tors. theta energy: -49.462 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -559.764988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.764988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.113993 (E_RNA) where: Base-Base interactions energy: -412.007 where: short stacking energy: -156.610 Base-Backbone interact. energy: -0.007 local terms energy: -148.100066 where: bonds (distance) C4'-P energy: -17.348 bonds (distance) P-C4' energy: -27.839 flat angles C4'-P-C4' energy: -29.142 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: -49.759 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -528.681402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.681402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.564176 (E_RNA) where: Base-Base interactions energy: -384.674 where: short stacking energy: -142.586 Base-Backbone interact. energy: -0.536 local terms energy: -148.354384 where: bonds (distance) C4'-P energy: -25.331 bonds (distance) P-C4' energy: -29.667 flat angles C4'-P-C4' energy: -32.019 flat angles P-C4'-P energy: -19.124 tors. eta vs tors. theta energy: -42.212 Dist. restrs. and SS energy: 4.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -482.166451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.166451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.269650 (E_RNA) where: Base-Base interactions energy: -359.337 where: short stacking energy: -132.442 Base-Backbone interact. energy: -0.963 local terms energy: -125.969642 where: bonds (distance) C4'-P energy: -21.019 bonds (distance) P-C4' energy: -21.887 flat angles C4'-P-C4' energy: -29.994 flat angles P-C4'-P energy: -18.007 tors. eta vs tors. theta energy: -35.062 Dist. restrs. and SS energy: 4.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -477.823478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.823478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.096519 (E_RNA) where: Base-Base interactions energy: -357.096 where: short stacking energy: -135.995 Base-Backbone interact. energy: -0.267 local terms energy: -127.783215 where: bonds (distance) C4'-P energy: -20.216 bonds (distance) P-C4' energy: -26.120 flat angles C4'-P-C4' energy: -28.492 flat angles P-C4'-P energy: -16.232 tors. eta vs tors. theta energy: -36.723 Dist. restrs. and SS energy: 5.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.051 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -433.241789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.241789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.780708 (E_RNA) where: Base-Base interactions energy: -320.585 where: short stacking energy: -112.582 Base-Backbone interact. energy: -0.375 local terms energy: -119.820932 where: bonds (distance) C4'-P energy: -22.527 bonds (distance) P-C4' energy: -27.176 flat angles C4'-P-C4' energy: -26.034 flat angles P-C4'-P energy: -12.565 tors. eta vs tors. theta energy: -31.519 Dist. restrs. and SS energy: 7.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -612.292786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.292786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.403181 (E_RNA) where: Base-Base interactions energy: -444.702 where: short stacking energy: -164.789 Base-Backbone interact. energy: -0.000 local terms energy: -167.701244 where: bonds (distance) C4'-P energy: -26.454 bonds (distance) P-C4' energy: -29.290 flat angles C4'-P-C4' energy: -34.353 flat angles P-C4'-P energy: -26.967 tors. eta vs tors. theta energy: -50.637 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: 3 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -593.375325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.375325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.691987 (E_RNA) where: Base-Base interactions energy: -432.858 where: short stacking energy: -161.819 Base-Backbone interact. energy: -0.003 local terms energy: -160.831263 where: bonds (distance) C4'-P energy: -27.800 bonds (distance) P-C4' energy: -30.237 flat angles C4'-P-C4' energy: -32.565 flat angles P-C4'-P energy: -20.942 tors. eta vs tors. theta energy: -49.286 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: 435 Temperature: 1.000000 Total energy: -593.845862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.845862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.262137 (E_RNA) where: Base-Base interactions energy: -435.574 where: short stacking energy: -167.919 Base-Backbone interact. energy: -0.001 local terms energy: -158.686703 where: bonds (distance) C4'-P energy: -28.776 bonds (distance) P-C4' energy: -27.083 flat angles C4'-P-C4' energy: -27.433 flat angles P-C4'-P energy: -27.576 tors. eta vs tors. theta energy: -47.818 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: 435 Temperature: 1.050000 Total energy: -586.598783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.598783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.091726 (E_RNA) where: Base-Base interactions energy: -425.786 where: short stacking energy: -161.526 Base-Backbone interact. energy: -0.001 local terms energy: -161.305395 where: bonds (distance) C4'-P energy: -29.750 bonds (distance) P-C4' energy: -28.356 flat angles C4'-P-C4' energy: -31.968 flat angles P-C4'-P energy: -21.657 tors. eta vs tors. theta energy: -49.575 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: 10 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -577.148114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.148114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.450444 (E_RNA) where: Base-Base interactions energy: -422.413 where: short stacking energy: -159.844 Base-Backbone interact. energy: -0.080 local terms energy: -154.957684 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -28.786 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -50.462 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -532.293965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.293965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.822386 (E_RNA) where: Base-Base interactions energy: -399.820 where: short stacking energy: -147.979 Base-Backbone interact. energy: 0.072 local terms energy: -133.074019 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -19.376 flat angles C4'-P-C4' energy: -30.002 flat angles P-C4'-P energy: -19.611 tors. eta vs tors. theta energy: -38.011 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -548.706059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.706059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.000075 (E_RNA) where: Base-Base interactions energy: -412.154 where: short stacking energy: -155.468 Base-Backbone interact. energy: -0.004 local terms energy: -138.567348 where: bonds (distance) C4'-P energy: -24.583 bonds (distance) P-C4' energy: -22.600 flat angles C4'-P-C4' energy: -24.943 flat angles P-C4'-P energy: -17.309 tors. eta vs tors. theta energy: -49.133 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.725 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -443.987051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.987051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.199920 (E_RNA) where: Base-Base interactions energy: -320.415 where: short stacking energy: -125.652 Base-Backbone interact. energy: -0.136 local terms energy: -134.963919 where: bonds (distance) C4'-P energy: -23.144 bonds (distance) P-C4' energy: -27.973 flat angles C4'-P-C4' energy: -23.227 flat angles P-C4'-P energy: -24.397 tors. eta vs tors. theta energy: -36.222 Dist. restrs. and SS energy: 11.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -486.917395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.917395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.515612 (E_RNA) where: Base-Base interactions energy: -348.989 where: short stacking energy: -127.341 Base-Backbone interact. energy: -0.323 local terms energy: -141.202998 where: bonds (distance) C4'-P energy: -22.257 bonds (distance) P-C4' energy: -27.589 flat angles C4'-P-C4' energy: -32.166 flat angles P-C4'-P energy: -22.865 tors. eta vs tors. theta energy: -36.325 Dist. restrs. and SS energy: 3.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -443.812387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.812387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.136191 (E_RNA) where: Base-Base interactions energy: -327.956 where: short stacking energy: -128.504 Base-Backbone interact. energy: -0.156 local terms energy: -122.024308 where: bonds (distance) C4'-P energy: -21.512 bonds (distance) P-C4' energy: -18.985 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -17.954 tors. eta vs tors. theta energy: -33.599 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: 3 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -601.465919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.465919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.485559 (E_RNA) where: Base-Base interactions energy: -446.710 where: short stacking energy: -172.594 Base-Backbone interact. energy: -0.003 local terms energy: -155.017006 where: bonds (distance) C4'-P energy: -21.490 bonds (distance) P-C4' energy: -28.224 flat angles C4'-P-C4' energy: -29.971 flat angles P-C4'-P energy: -24.520 tors. eta vs tors. theta energy: -50.812 Dist. restrs. and SS energy: 0.020 (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: 2 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -597.489300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.489300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.682526 (E_RNA) where: Base-Base interactions energy: -434.364 where: short stacking energy: -160.394 Base-Backbone interact. energy: -0.001 local terms energy: -163.317777 where: bonds (distance) C4'-P energy: -25.131 bonds (distance) P-C4' energy: -30.304 flat angles C4'-P-C4' energy: -32.594 flat angles P-C4'-P energy: -24.369 tors. eta vs tors. theta energy: -50.920 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -600.834256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.834256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.096041 (E_RNA) where: Base-Base interactions energy: -433.041 where: short stacking energy: -166.017 Base-Backbone interact. energy: -0.123 local terms energy: -167.931780 where: bonds (distance) C4'-P energy: -25.443 bonds (distance) P-C4' energy: -32.081 flat angles C4'-P-C4' energy: -33.267 flat angles P-C4'-P energy: -25.230 tors. eta vs tors. theta energy: -51.912 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: -593.956974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.956974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.035023 (E_RNA) where: Base-Base interactions energy: -428.196 where: short stacking energy: -157.895 Base-Backbone interact. energy: -0.042 local terms energy: -165.796888 where: bonds (distance) C4'-P energy: -28.096 bonds (distance) P-C4' energy: -30.369 flat angles C4'-P-C4' energy: -32.104 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: -50.451 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: 5, replica: 10 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -578.549670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.549670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.777539 (E_RNA) where: Base-Base interactions energy: -428.583 where: short stacking energy: -165.430 Base-Backbone interact. energy: -0.002 local terms energy: -152.594164 where: bonds (distance) C4'-P energy: -29.968 bonds (distance) P-C4' energy: -19.750 flat angles C4'-P-C4' energy: -33.187 flat angles P-C4'-P energy: -19.561 tors. eta vs tors. theta energy: -50.128 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.401 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -542.465570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.465570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.458973 (E_RNA) where: Base-Base interactions energy: -403.632 where: short stacking energy: -141.023 Base-Backbone interact. energy: 0.212 local terms energy: -140.038225 where: bonds (distance) C4'-P energy: -21.690 bonds (distance) P-C4' energy: -24.636 flat angles C4'-P-C4' energy: -29.248 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: -42.521 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -547.661201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.661201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.062712 (E_RNA) where: Base-Base interactions energy: -409.696 where: short stacking energy: -159.005 Base-Backbone interact. energy: -0.015 local terms energy: -138.352065 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -21.510 flat angles C4'-P-C4' energy: -26.298 flat angles P-C4'-P energy: -17.554 tors. eta vs tors. theta energy: -47.894 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -464.237880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.237880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.920910 (E_RNA) where: Base-Base interactions energy: -337.818 where: short stacking energy: -128.733 Base-Backbone interact. energy: -0.506 local terms energy: -133.596808 where: bonds (distance) C4'-P energy: -22.410 bonds (distance) P-C4' energy: -30.911 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -16.311 tors. eta vs tors. theta energy: -33.192 Dist. restrs. and SS energy: 7.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -472.772933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.772933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.469045 (E_RNA) where: Base-Base interactions energy: -346.792 where: short stacking energy: -135.007 Base-Backbone interact. energy: -0.891 local terms energy: -130.785899 where: bonds (distance) C4'-P energy: -19.831 bonds (distance) P-C4' energy: -30.078 flat angles C4'-P-C4' energy: -29.668 flat angles P-C4'-P energy: -10.953 tors. eta vs tors. theta energy: -40.256 Dist. restrs. and SS energy: 5.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -441.582396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.582396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.829758 (E_RNA) where: Base-Base interactions energy: -330.287 where: short stacking energy: -111.891 Base-Backbone interact. energy: 3.085 local terms energy: -117.628481 where: bonds (distance) C4'-P energy: -19.457 bonds (distance) P-C4' energy: -24.777 flat angles C4'-P-C4' energy: -28.370 flat angles P-C4'-P energy: -16.628 tors. eta vs tors. theta energy: -28.396 Dist. restrs. and SS energy: 3.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -601.290684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.290684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.484900 (E_RNA) where: Base-Base interactions energy: -433.948 where: short stacking energy: -167.112 Base-Backbone interact. energy: -0.001 local terms energy: -168.643925 where: bonds (distance) C4'-P energy: -29.378 bonds (distance) P-C4' energy: -30.170 flat angles C4'-P-C4' energy: -32.884 flat angles P-C4'-P energy: -23.984 tors. eta vs tors. theta energy: -52.227 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.109 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -602.099353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.099353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.265310 (E_RNA) where: Base-Base interactions energy: -435.382 where: short stacking energy: -166.097 Base-Backbone interact. energy: -0.037 local terms energy: -166.846724 where: bonds (distance) C4'-P energy: -29.688 bonds (distance) P-C4' energy: -28.945 flat angles C4'-P-C4' energy: -35.229 flat angles P-C4'-P energy: -23.048 tors. eta vs tors. theta energy: -49.937 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: 2 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -589.610532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.610532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.904504 (E_RNA) where: Base-Base interactions energy: -419.140 where: short stacking energy: -165.355 Base-Backbone interact. energy: -0.003 local terms energy: -170.760675 where: bonds (distance) C4'-P energy: -28.959 bonds (distance) P-C4' energy: -30.456 flat angles C4'-P-C4' energy: -34.602 flat angles P-C4'-P energy: -27.142 tors. eta vs tors. theta energy: -49.603 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -585.708101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.708101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.802343 (E_RNA) where: Base-Base interactions energy: -432.545 where: short stacking energy: -166.177 Base-Backbone interact. energy: -0.053 local terms energy: -153.411212 where: bonds (distance) C4'-P energy: -20.263 bonds (distance) P-C4' energy: -29.328 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -23.410 tors. eta vs tors. theta energy: -49.239 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -579.120018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.120018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.390570 (E_RNA) where: Base-Base interactions energy: -420.980 where: short stacking energy: -163.097 Base-Backbone interact. energy: -0.412 local terms energy: -157.997792 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -29.445 flat angles C4'-P-C4' energy: -29.515 flat angles P-C4'-P energy: -24.524 tors. eta vs tors. theta energy: -51.048 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -560.043426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.043426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.121217 (E_RNA) where: Base-Base interactions energy: -420.260 where: short stacking energy: -154.933 Base-Backbone interact. energy: -0.015 local terms energy: -140.030340 where: bonds (distance) C4'-P energy: -25.078 bonds (distance) P-C4' energy: -23.302 flat angles C4'-P-C4' energy: -27.422 flat angles P-C4'-P energy: -15.756 tors. eta vs tors. theta energy: -48.472 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -535.527870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.527870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.045332 (E_RNA) where: Base-Base interactions energy: -395.974 where: short stacking energy: -139.629 Base-Backbone interact. energy: -0.517 local terms energy: -140.554638 where: bonds (distance) C4'-P energy: -28.322 bonds (distance) P-C4' energy: -24.274 flat angles C4'-P-C4' energy: -30.356 flat angles P-C4'-P energy: -19.051 tors. eta vs tors. theta energy: -38.553 Dist. restrs. and SS energy: 1.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -482.875519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.875519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.723092 (E_RNA) where: Base-Base interactions energy: -354.122 where: short stacking energy: -138.311 Base-Backbone interact. energy: -2.077 local terms energy: -133.523862 where: bonds (distance) C4'-P energy: -17.601 bonds (distance) P-C4' energy: -31.757 flat angles C4'-P-C4' energy: -30.593 flat angles P-C4'-P energy: -21.146 tors. eta vs tors. theta energy: -32.427 Dist. restrs. and SS energy: 6.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -478.873880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.873880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.304887 (E_RNA) where: Base-Base interactions energy: -372.061 where: short stacking energy: -140.664 Base-Backbone interact. energy: -1.064 local terms energy: -107.179353 where: bonds (distance) C4'-P energy: -22.102 bonds (distance) P-C4' energy: -17.300 flat angles C4'-P-C4' energy: -19.011 flat angles P-C4'-P energy: -12.267 tors. eta vs tors. theta energy: -36.499 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: 10, replica: 9 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -447.444531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.444531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.889379 (E_RNA) where: Base-Base interactions energy: -336.731 where: short stacking energy: -126.764 Base-Backbone interact. energy: -1.095 local terms energy: -115.064072 where: bonds (distance) C4'-P energy: -16.849 bonds (distance) P-C4' energy: -27.932 flat angles C4'-P-C4' energy: -28.562 flat angles P-C4'-P energy: -11.065 tors. eta vs tors. theta energy: -30.656 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: 1, replica: 8 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -606.792294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.792294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.109460 (E_RNA) where: Base-Base interactions energy: -442.140 where: short stacking energy: -168.820 Base-Backbone interact. energy: -0.001 local terms energy: -164.968674 where: bonds (distance) C4'-P energy: -31.336 bonds (distance) P-C4' energy: -25.383 flat angles C4'-P-C4' energy: -32.220 flat angles P-C4'-P energy: -26.822 tors. eta vs tors. theta energy: -49.207 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: 3 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -590.046462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.046462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.384533 (E_RNA) where: Base-Base interactions energy: -436.835 where: short stacking energy: -167.632 Base-Backbone interact. energy: -0.000 local terms energy: -153.548878 where: bonds (distance) C4'-P energy: -30.221 bonds (distance) P-C4' energy: -22.135 flat angles C4'-P-C4' energy: -34.077 flat angles P-C4'-P energy: -18.079 tors. eta vs tors. theta energy: -49.037 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -588.685875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.685875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.993747 (E_RNA) where: Base-Base interactions energy: -429.033 where: short stacking energy: -168.769 Base-Backbone interact. energy: -0.006 local terms energy: -159.955045 where: bonds (distance) C4'-P energy: -29.753 bonds (distance) P-C4' energy: -24.109 flat angles C4'-P-C4' energy: -30.050 flat angles P-C4'-P energy: -25.957 tors. eta vs tors. theta energy: -50.086 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -580.419719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.419719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.747323 (E_RNA) where: Base-Base interactions energy: -425.403 where: short stacking energy: -160.669 Base-Backbone interact. energy: -0.001 local terms energy: -155.343384 where: bonds (distance) C4'-P energy: -28.770 bonds (distance) P-C4' energy: -22.918 flat angles C4'-P-C4' energy: -32.815 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -47.940 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -574.333521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.333521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.477704 (E_RNA) where: Base-Base interactions energy: -413.704 where: short stacking energy: -158.317 Base-Backbone interact. energy: -0.010 local terms energy: -160.872631 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -35.443 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -23.831 tors. eta vs tors. theta energy: -47.254 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -575.239544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.239544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.789964 (E_RNA) where: Base-Base interactions energy: -421.160 where: short stacking energy: -156.341 Base-Backbone interact. energy: -0.001 local terms energy: -154.629259 where: bonds (distance) C4'-P energy: -24.711 bonds (distance) P-C4' energy: -25.560 flat angles C4'-P-C4' energy: -32.428 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -48.673 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -513.301201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.301201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.491599 (E_RNA) where: Base-Base interactions energy: -380.640 where: short stacking energy: -140.951 Base-Backbone interact. energy: -0.863 local terms energy: -134.988271 where: bonds (distance) C4'-P energy: -21.943 bonds (distance) P-C4' energy: -24.869 flat angles C4'-P-C4' energy: -26.513 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -40.373 Dist. restrs. and SS energy: 3.190 (S_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: 438 Temperature: 1.250000 Total energy: -467.859611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.859611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.035849 (E_RNA) where: Base-Base interactions energy: -345.553 where: short stacking energy: -132.927 Base-Backbone interact. energy: -0.015 local terms energy: -125.468205 where: bonds (distance) C4'-P energy: -21.702 bonds (distance) P-C4' energy: -20.934 flat angles C4'-P-C4' energy: -30.194 flat angles P-C4'-P energy: -20.640 tors. eta vs tors. theta energy: -31.998 Dist. restrs. and SS energy: 3.176 (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: 7 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -477.433927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.433927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.723737 (E_RNA) where: Base-Base interactions energy: -364.677 where: short stacking energy: -136.754 Base-Backbone interact. energy: -0.016 local terms energy: -114.030725 where: bonds (distance) C4'-P energy: -18.692 bonds (distance) P-C4' energy: -21.016 flat angles C4'-P-C4' energy: -25.924 flat angles P-C4'-P energy: -16.625 tors. eta vs tors. theta energy: -31.774 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: 10, replica: 9 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -451.097354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.097354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.669971 (E_RNA) where: Base-Base interactions energy: -326.128 where: short stacking energy: -116.364 Base-Backbone interact. energy: -0.954 local terms energy: -131.588057 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -35.952 flat angles C4'-P-C4' energy: -21.141 flat angles P-C4'-P energy: -13.786 tors. eta vs tors. theta energy: -33.940 Dist. restrs. and SS energy: 7.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -605.971956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.971956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.338528 (E_RNA) where: Base-Base interactions energy: -436.123 where: short stacking energy: -169.361 Base-Backbone interact. energy: -0.163 local terms energy: -170.051721 where: bonds (distance) C4'-P energy: -28.931 bonds (distance) P-C4' energy: -29.474 flat angles C4'-P-C4' energy: -34.649 flat angles P-C4'-P energy: -26.177 tors. eta vs tors. theta energy: -50.820 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -597.401284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.401284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.635743 (E_RNA) where: Base-Base interactions energy: -435.235 where: short stacking energy: -166.044 Base-Backbone interact. energy: -0.001 local terms energy: -162.399805 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -30.771 flat angles C4'-P-C4' energy: -33.543 flat angles P-C4'-P energy: -24.405 tors. eta vs tors. theta energy: -47.909 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -585.208134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.208134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.654427 (E_RNA) where: Base-Base interactions energy: -433.496 where: short stacking energy: -168.174 Base-Backbone interact. energy: -0.002 local terms energy: -152.301786 where: bonds (distance) C4'-P energy: -27.709 bonds (distance) P-C4' energy: -20.956 flat angles C4'-P-C4' energy: -28.210 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -50.931 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -569.922339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.922339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.597155 (E_RNA) where: Base-Base interactions energy: -419.216 where: short stacking energy: -161.752 Base-Backbone interact. energy: -0.415 local terms energy: -150.966002 where: bonds (distance) C4'-P energy: -22.638 bonds (distance) P-C4' energy: -24.577 flat angles C4'-P-C4' energy: -31.117 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: -49.686 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -577.260542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.260542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.368185 (E_RNA) where: Base-Base interactions energy: -429.321 where: short stacking energy: -163.674 Base-Backbone interact. energy: -0.236 local terms energy: -148.869714 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -25.485 flat angles C4'-P-C4' energy: -30.610 flat angles P-C4'-P energy: -24.350 tors. eta vs tors. theta energy: -46.753 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.058 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -582.406914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.406914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.890226 (E_RNA) where: Base-Base interactions energy: -426.832 where: short stacking energy: -160.214 Base-Backbone interact. energy: -0.025 local terms energy: -156.033133 where: bonds (distance) C4'-P energy: -26.770 bonds (distance) P-C4' energy: -29.940 flat angles C4'-P-C4' energy: -32.433 flat angles P-C4'-P energy: -20.111 tors. eta vs tors. theta energy: -46.778 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -514.887982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.887982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.079706 (E_RNA) where: Base-Base interactions energy: -381.122 where: short stacking energy: -139.626 Base-Backbone interact. energy: 2.039 local terms energy: -136.996157 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -23.078 flat angles C4'-P-C4' energy: -30.015 flat angles P-C4'-P energy: -17.371 tors. eta vs tors. theta energy: -40.501 Dist. restrs. and SS energy: 1.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -477.402118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.402118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.276402 (E_RNA) where: Base-Base interactions energy: -365.822 where: short stacking energy: -133.829 Base-Backbone interact. energy: -0.092 local terms energy: -114.362716 where: bonds (distance) C4'-P energy: -23.841 bonds (distance) P-C4' energy: -20.998 flat angles C4'-P-C4' energy: -28.247 flat angles P-C4'-P energy: -7.349 tors. eta vs tors. theta energy: -33.928 Dist. restrs. and SS energy: 2.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -467.290424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.290424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.469149 (E_RNA) where: Base-Base interactions energy: -360.611 where: short stacking energy: -129.359 Base-Backbone interact. energy: 0.461 local terms energy: -112.319185 where: bonds (distance) C4'-P energy: -25.761 bonds (distance) P-C4' energy: -21.966 flat angles C4'-P-C4' energy: -20.242 flat angles P-C4'-P energy: -11.041 tors. eta vs tors. theta energy: -33.309 Dist. restrs. and SS energy: 5.179 (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: 9 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -456.374168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.374168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.843567 (E_RNA) where: Base-Base interactions energy: -338.636 where: short stacking energy: -121.724 Base-Backbone interact. energy: -0.173 local terms energy: -124.034122 where: bonds (distance) C4'-P energy: -29.807 bonds (distance) P-C4' energy: -22.642 flat angles C4'-P-C4' energy: -16.353 flat angles P-C4'-P energy: -19.916 tors. eta vs tors. theta energy: -35.315 Dist. restrs. and SS energy: 6.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -606.211954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.211954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.329239 (E_RNA) where: Base-Base interactions energy: -439.955 where: short stacking energy: -169.673 Base-Backbone interact. energy: -0.002 local terms energy: -166.372320 where: bonds (distance) C4'-P energy: -33.247 bonds (distance) P-C4' energy: -27.531 flat angles C4'-P-C4' energy: -31.698 flat angles P-C4'-P energy: -23.147 tors. eta vs tors. theta energy: -50.750 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: 8 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -601.715385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.715385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.920674 (E_RNA) where: Base-Base interactions energy: -437.507 where: short stacking energy: -167.323 Base-Backbone interact. energy: -0.002 local terms energy: -164.411593 where: bonds (distance) C4'-P energy: -24.141 bonds (distance) P-C4' energy: -30.181 flat angles C4'-P-C4' energy: -33.375 flat angles P-C4'-P energy: -26.144 tors. eta vs tors. theta energy: -50.570 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: 3 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -599.228826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.228826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.403477 (E_RNA) where: Base-Base interactions energy: -446.498 where: short stacking energy: -169.563 Base-Backbone interact. energy: -0.001 local terms energy: -153.286272 where: bonds (distance) C4'-P energy: -27.302 bonds (distance) P-C4' energy: -25.312 flat angles C4'-P-C4' energy: -27.627 flat angles P-C4'-P energy: -23.485 tors. eta vs tors. theta energy: -49.561 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -575.447837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.447837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.888430 (E_RNA) where: Base-Base interactions energy: -423.458 where: short stacking energy: -160.867 Base-Backbone interact. energy: -0.021 local terms energy: -152.646691 where: bonds (distance) C4'-P energy: -22.576 bonds (distance) P-C4' energy: -23.460 flat angles C4'-P-C4' energy: -31.313 flat angles P-C4'-P energy: -25.429 tors. eta vs tors. theta energy: -49.868 Dist. restrs. and SS energy: 0.441 (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: 2 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -589.591085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.591085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.039554 (E_RNA) where: Base-Base interactions energy: -425.945 where: short stacking energy: -157.338 Base-Backbone interact. energy: -0.244 local terms energy: -163.850889 where: bonds (distance) C4'-P energy: -23.969 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -32.238 flat angles P-C4'-P energy: -26.534 tors. eta vs tors. theta energy: -52.650 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -578.040035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.040035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.226509 (E_RNA) where: Base-Base interactions energy: -429.832 where: short stacking energy: -163.707 Base-Backbone interact. energy: -0.001 local terms energy: -148.394160 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -17.052 flat angles C4'-P-C4' energy: -32.872 flat angles P-C4'-P energy: -22.584 tors. eta vs tors. theta energy: -50.886 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: 1 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -525.461854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.461854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.926181 (E_RNA) where: Base-Base interactions energy: -387.145 where: short stacking energy: -144.741 Base-Backbone interact. energy: 0.322 local terms energy: -139.103438 where: bonds (distance) C4'-P energy: -19.017 bonds (distance) P-C4' energy: -29.082 flat angles C4'-P-C4' energy: -31.165 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -36.387 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -478.544315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.544315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.800946 (E_RNA) where: Base-Base interactions energy: -365.504 where: short stacking energy: -132.905 Base-Backbone interact. energy: 2.058 local terms energy: -117.354677 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -19.796 flat angles C4'-P-C4' energy: -23.875 flat angles P-C4'-P energy: -12.824 tors. eta vs tors. theta energy: -38.230 Dist. restrs. and SS energy: 2.257 (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: 9 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -477.703313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.703313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.883774 (E_RNA) where: Base-Base interactions energy: -361.432 where: short stacking energy: -139.267 Base-Backbone interact. energy: -0.358 local terms energy: -122.094228 where: bonds (distance) C4'-P energy: -18.521 bonds (distance) P-C4' energy: -21.910 flat angles C4'-P-C4' energy: -29.282 flat angles P-C4'-P energy: -15.567 tors. eta vs tors. theta energy: -36.815 Dist. restrs. and SS energy: 6.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -438.658106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.658106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.140925 (E_RNA) where: Base-Base interactions energy: -338.007 where: short stacking energy: -123.085 Base-Backbone interact. energy: 1.213 local terms energy: -111.202704 where: bonds (distance) C4'-P energy: -21.026 bonds (distance) P-C4' energy: -24.659 flat angles C4'-P-C4' energy: -21.440 flat angles P-C4'-P energy: -16.071 tors. eta vs tors. theta energy: -28.007 Dist. restrs. and SS energy: 7.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.856 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -598.456752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.456752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.649956 (E_RNA) where: Base-Base interactions energy: -437.726 where: short stacking energy: -164.761 Base-Backbone interact. energy: -0.001 local terms energy: -160.922730 where: bonds (distance) C4'-P energy: -25.198 bonds (distance) P-C4' energy: -29.131 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -24.815 tors. eta vs tors. theta energy: -49.723 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -593.722172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.722172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.733700 (E_RNA) where: Base-Base interactions energy: -434.005 where: short stacking energy: -161.034 Base-Backbone interact. energy: -0.001 local terms energy: -159.802870 where: bonds (distance) C4'-P energy: -28.150 bonds (distance) P-C4' energy: -29.880 flat angles C4'-P-C4' energy: -27.788 flat angles P-C4'-P energy: -24.725 tors. eta vs tors. theta energy: -49.260 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -596.214882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.214882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.392741 (E_RNA) where: Base-Base interactions energy: -431.456 where: short stacking energy: -160.729 Base-Backbone interact. energy: -0.000 local terms energy: -164.936261 where: bonds (distance) C4'-P energy: -23.180 bonds (distance) P-C4' energy: -32.404 flat angles C4'-P-C4' energy: -33.342 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -52.467 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -585.501861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.501861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.672477 (E_RNA) where: Base-Base interactions energy: -421.971 where: short stacking energy: -160.188 Base-Backbone interact. energy: -0.003 local terms energy: -163.698743 where: bonds (distance) C4'-P energy: -28.722 bonds (distance) P-C4' energy: -30.086 flat angles C4'-P-C4' energy: -30.443 flat angles P-C4'-P energy: -25.469 tors. eta vs tors. theta energy: -48.978 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: 5 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -565.388174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.388174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.751326 (E_RNA) where: Base-Base interactions energy: -419.369 where: short stacking energy: -155.186 Base-Backbone interact. energy: -0.016 local terms energy: -148.296533 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -22.543 flat angles C4'-P-C4' energy: -31.728 flat angles P-C4'-P energy: -20.114 tors. eta vs tors. theta energy: -48.311 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.931 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -576.990520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.990520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.431596 (E_RNA) where: Base-Base interactions energy: -427.055 where: short stacking energy: -160.766 Base-Backbone interact. energy: 0.570 local terms energy: -150.946520 where: bonds (distance) C4'-P energy: -18.561 bonds (distance) P-C4' energy: -24.763 flat angles C4'-P-C4' energy: -32.869 flat angles P-C4'-P energy: -24.396 tors. eta vs tors. theta energy: -50.358 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -533.073918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.073918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.079327 (E_RNA) where: Base-Base interactions energy: -401.498 where: short stacking energy: -145.281 Base-Backbone interact. energy: -2.602 local terms energy: -132.979784 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -24.197 flat angles C4'-P-C4' energy: -26.263 flat angles P-C4'-P energy: -20.451 tors. eta vs tors. theta energy: -38.372 Dist. restrs. and SS energy: 4.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -487.689363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.689363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.229623 (E_RNA) where: Base-Base interactions energy: -370.505 where: short stacking energy: -136.556 Base-Backbone interact. energy: 0.842 local terms energy: -118.566962 where: bonds (distance) C4'-P energy: -23.280 bonds (distance) P-C4' energy: -14.490 flat angles C4'-P-C4' energy: -28.350 flat angles P-C4'-P energy: -18.845 tors. eta vs tors. theta energy: -33.602 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: 7 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -470.410032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.410032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.827066 (E_RNA) where: Base-Base interactions energy: -347.342 where: short stacking energy: -121.017 Base-Backbone interact. energy: 2.157 local terms energy: -128.641690 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -22.967 flat angles C4'-P-C4' energy: -26.647 flat angles P-C4'-P energy: -17.870 tors. eta vs tors. theta energy: -37.233 Dist. restrs. and SS energy: 3.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -456.054432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.054432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.663638 (E_RNA) where: Base-Base interactions energy: -338.277 where: short stacking energy: -125.612 Base-Backbone interact. energy: 1.205 local terms energy: -122.591054 where: bonds (distance) C4'-P energy: -14.333 bonds (distance) P-C4' energy: -20.908 flat angles C4'-P-C4' energy: -29.244 flat angles P-C4'-P energy: -20.288 tors. eta vs tors. theta energy: -37.819 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: 1, replica: 10 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -601.657746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.657746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.793195 (E_RNA) where: Base-Base interactions energy: -433.970 where: short stacking energy: -164.957 Base-Backbone interact. energy: -0.002 local terms energy: -168.752786 where: bonds (distance) C4'-P energy: -32.719 bonds (distance) P-C4' energy: -25.517 flat angles C4'-P-C4' energy: -34.886 flat angles P-C4'-P energy: -25.571 tors. eta vs tors. theta energy: -50.061 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.931 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -600.104346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.104346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.339206 (E_RNA) where: Base-Base interactions energy: -441.316 where: short stacking energy: -170.457 Base-Backbone interact. energy: -0.001 local terms energy: -159.022632 where: bonds (distance) C4'-P energy: -20.071 bonds (distance) P-C4' energy: -29.327 flat angles C4'-P-C4' energy: -30.060 flat angles P-C4'-P energy: -28.209 tors. eta vs tors. theta energy: -51.355 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: 2 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -583.896295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.896295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.997788 (E_RNA) where: Base-Base interactions energy: -434.313 where: short stacking energy: -163.998 Base-Backbone interact. energy: -0.000 local terms energy: -151.320519 where: bonds (distance) C4'-P energy: -28.106 bonds (distance) P-C4' energy: -17.628 flat angles C4'-P-C4' energy: -31.669 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -50.255 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.636 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -589.370296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.370296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.596296 (E_RNA) where: Base-Base interactions energy: -425.461 where: short stacking energy: -162.609 Base-Backbone interact. energy: -0.001 local terms energy: -164.134831 where: bonds (distance) C4'-P energy: -27.995 bonds (distance) P-C4' energy: -28.481 flat angles C4'-P-C4' energy: -34.989 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: -50.514 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: 442 Temperature: 1.100000 Total energy: -579.636842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.636842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.784257 (E_RNA) where: Base-Base interactions energy: -427.844 where: short stacking energy: -158.907 Base-Backbone interact. energy: -0.001 local terms energy: -151.939554 where: bonds (distance) C4'-P energy: -20.174 bonds (distance) P-C4' energy: -22.501 flat angles C4'-P-C4' energy: -31.409 flat angles P-C4'-P energy: -26.822 tors. eta vs tors. theta energy: -51.033 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: 6, replica: 5 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -567.388200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.388200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.806408 (E_RNA) where: Base-Base interactions energy: -420.869 where: short stacking energy: -159.579 Base-Backbone interact. energy: -0.115 local terms energy: -146.823112 where: bonds (distance) C4'-P energy: -22.034 bonds (distance) P-C4' energy: -21.137 flat angles C4'-P-C4' energy: -31.883 flat angles P-C4'-P energy: -24.207 tors. eta vs tors. theta energy: -47.562 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: 1 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -523.192140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.192140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.097154 (E_RNA) where: Base-Base interactions energy: -388.866 where: short stacking energy: -140.676 Base-Backbone interact. energy: -0.927 local terms energy: -135.303640 where: bonds (distance) C4'-P energy: -19.233 bonds (distance) P-C4' energy: -29.579 flat angles C4'-P-C4' energy: -27.434 flat angles P-C4'-P energy: -19.220 tors. eta vs tors. theta energy: -39.838 Dist. restrs. and SS energy: 1.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -487.788555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.788555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.263903 (E_RNA) where: Base-Base interactions energy: -354.071 where: short stacking energy: -137.621 Base-Backbone interact. energy: 0.294 local terms energy: -137.486818 where: bonds (distance) C4'-P energy: -23.909 bonds (distance) P-C4' energy: -26.363 flat angles C4'-P-C4' energy: -32.550 flat angles P-C4'-P energy: -15.773 tors. eta vs tors. theta energy: -38.891 Dist. restrs. and SS energy: 3.475 (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: 6 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -456.404686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.404686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.976943 (E_RNA) where: Base-Base interactions energy: -334.773 where: short stacking energy: -124.638 Base-Backbone interact. energy: -0.524 local terms energy: -124.680012 where: bonds (distance) C4'-P energy: -18.550 bonds (distance) P-C4' energy: -22.228 flat angles C4'-P-C4' energy: -28.431 flat angles P-C4'-P energy: -22.567 tors. eta vs tors. theta energy: -32.903 Dist. restrs. and SS energy: 3.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -465.019068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.019068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.296364 (E_RNA) where: Base-Base interactions energy: -342.638 where: short stacking energy: -132.611 Base-Backbone interact. energy: -0.006 local terms energy: -128.653255 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -27.322 flat angles C4'-P-C4' energy: -24.608 flat angles P-C4'-P energy: -13.945 tors. eta vs tors. theta energy: -38.617 Dist. restrs. and SS energy: 6.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -597.082524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.082524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.220529 (E_RNA) where: Base-Base interactions energy: -435.807 where: short stacking energy: -162.363 Base-Backbone interact. energy: -0.002 local terms energy: -162.343316 where: bonds (distance) C4'-P energy: -32.159 bonds (distance) P-C4' energy: -22.275 flat angles C4'-P-C4' energy: -32.705 flat angles P-C4'-P energy: -24.317 tors. eta vs tors. theta energy: -50.887 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.931 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -600.496924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.496924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.584883 (E_RNA) where: Base-Base interactions energy: -441.310 where: short stacking energy: -169.460 Base-Backbone interact. energy: -0.047 local terms energy: -159.227671 where: bonds (distance) C4'-P energy: -27.196 bonds (distance) P-C4' energy: -28.076 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -23.647 tors. eta vs tors. theta energy: -50.015 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: 2 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -591.250631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.250631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.587252 (E_RNA) where: Base-Base interactions energy: -427.605 where: short stacking energy: -164.242 Base-Backbone interact. energy: -0.042 local terms energy: -164.873847 where: bonds (distance) C4'-P energy: -28.747 bonds (distance) P-C4' energy: -31.882 flat angles C4'-P-C4' energy: -32.243 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -48.922 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.933 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -594.627195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.627195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.814516 (E_RNA) where: Base-Base interactions energy: -435.382 where: short stacking energy: -165.064 Base-Backbone interact. energy: -0.001 local terms energy: -159.431364 where: bonds (distance) C4'-P energy: -25.235 bonds (distance) P-C4' energy: -27.804 flat angles C4'-P-C4' energy: -32.726 flat angles P-C4'-P energy: -25.652 tors. eta vs tors. theta energy: -48.015 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -581.033691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.033691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.194458 (E_RNA) where: Base-Base interactions energy: -409.763 where: short stacking energy: -149.176 Base-Backbone interact. energy: -0.000 local terms energy: -171.430971 where: bonds (distance) C4'-P energy: -32.681 bonds (distance) P-C4' energy: -30.246 flat angles C4'-P-C4' energy: -32.011 flat angles P-C4'-P energy: -27.750 tors. eta vs tors. theta energy: -48.744 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -571.333970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.333970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.511293 (E_RNA) where: Base-Base interactions energy: -420.831 where: short stacking energy: -157.446 Base-Backbone interact. energy: -0.027 local terms energy: -150.653475 where: bonds (distance) C4'-P energy: -19.963 bonds (distance) P-C4' energy: -24.752 flat angles C4'-P-C4' energy: -31.158 flat angles P-C4'-P energy: -25.516 tors. eta vs tors. theta energy: -49.264 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: 1 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -529.567076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.567076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.579603 (E_RNA) where: Base-Base interactions energy: -393.585 where: short stacking energy: -142.148 Base-Backbone interact. energy: -0.544 local terms energy: -139.450239 where: bonds (distance) C4'-P energy: -26.067 bonds (distance) P-C4' energy: -28.647 flat angles C4'-P-C4' energy: -23.523 flat angles P-C4'-P energy: -19.532 tors. eta vs tors. theta energy: -41.681 Dist. restrs. and SS energy: 4.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -504.048023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.048023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.038729 (E_RNA) where: Base-Base interactions energy: -378.414 where: short stacking energy: -135.134 Base-Backbone interact. energy: -0.161 local terms energy: -127.463644 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -22.300 flat angles C4'-P-C4' energy: -26.336 flat angles P-C4'-P energy: -20.881 tors. eta vs tors. theta energy: -31.865 Dist. restrs. and SS energy: 1.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -469.451578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.451578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.828745 (E_RNA) where: Base-Base interactions energy: -349.524 where: short stacking energy: -142.680 Base-Backbone interact. energy: -0.486 local terms energy: -125.817956 where: bonds (distance) C4'-P energy: -27.742 bonds (distance) P-C4' energy: -20.310 flat angles C4'-P-C4' energy: -24.467 flat angles P-C4'-P energy: -12.328 tors. eta vs tors. theta energy: -40.971 Dist. restrs. and SS energy: 6.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -485.478271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.478271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.566984 (E_RNA) where: Base-Base interactions energy: -373.611 where: short stacking energy: -135.766 Base-Backbone interact. energy: -0.006 local terms energy: -112.949538 where: bonds (distance) C4'-P energy: -17.578 bonds (distance) P-C4' energy: -19.943 flat angles C4'-P-C4' energy: -28.514 flat angles P-C4'-P energy: -13.805 tors. eta vs tors. theta energy: -33.110 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -609.785986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.785986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.850363 (E_RNA) where: Base-Base interactions energy: -442.489 where: short stacking energy: -166.199 Base-Backbone interact. energy: -0.041 local terms energy: -167.642707 where: bonds (distance) C4'-P energy: -29.100 bonds (distance) P-C4' energy: -26.316 flat angles C4'-P-C4' energy: -34.922 flat angles P-C4'-P energy: -28.030 tors. eta vs tors. theta energy: -49.275 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -599.443442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.443442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.512060 (E_RNA) where: Base-Base interactions energy: -436.073 where: short stacking energy: -165.373 Base-Backbone interact. energy: -0.001 local terms energy: -163.576337 where: bonds (distance) C4'-P energy: -21.757 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -36.575 flat angles P-C4'-P energy: -26.220 tors. eta vs tors. theta energy: -52.220 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -596.025661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.025661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.113145 (E_RNA) where: Base-Base interactions energy: -435.213 where: short stacking energy: -163.777 Base-Backbone interact. energy: -0.001 local terms energy: -160.899259 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -25.908 flat angles C4'-P-C4' energy: -32.908 flat angles P-C4'-P energy: -26.513 tors. eta vs tors. theta energy: -51.103 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: 2 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -576.090679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.090679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.513693 (E_RNA) where: Base-Base interactions energy: -423.706 where: short stacking energy: -162.604 Base-Backbone interact. energy: -0.002 local terms energy: -153.062753 where: bonds (distance) C4'-P energy: -18.830 bonds (distance) P-C4' energy: -31.622 flat angles C4'-P-C4' energy: -31.484 flat angles P-C4'-P energy: -22.330 tors. eta vs tors. theta energy: -48.797 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -572.651940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.651940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.130964 (E_RNA) where: Base-Base interactions energy: -424.659 where: short stacking energy: -163.964 Base-Backbone interact. energy: -0.002 local terms energy: -148.469534 where: bonds (distance) C4'-P energy: -20.824 bonds (distance) P-C4' energy: -28.892 flat angles C4'-P-C4' energy: -30.392 flat angles P-C4'-P energy: -21.963 tors. eta vs tors. theta energy: -46.399 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -567.699914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.699914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.171391 (E_RNA) where: Base-Base interactions energy: -420.002 where: short stacking energy: -162.868 Base-Backbone interact. energy: -0.003 local terms energy: -148.166918 where: bonds (distance) C4'-P energy: -29.428 bonds (distance) P-C4' energy: -23.564 flat angles C4'-P-C4' energy: -29.610 flat angles P-C4'-P energy: -18.071 tors. eta vs tors. theta energy: -47.493 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -499.463774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.463774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.060860 (E_RNA) where: Base-Base interactions energy: -366.304 where: short stacking energy: -134.173 Base-Backbone interact. energy: -0.626 local terms energy: -136.130421 where: bonds (distance) C4'-P energy: -17.640 bonds (distance) P-C4' energy: -32.743 flat angles C4'-P-C4' energy: -29.324 flat angles P-C4'-P energy: -22.729 tors. eta vs tors. theta energy: -33.695 Dist. restrs. and SS energy: 3.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -506.039078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.039078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.452187 (E_RNA) where: Base-Base interactions energy: -367.997 where: short stacking energy: -132.965 Base-Backbone interact. energy: -0.502 local terms energy: -139.953283 where: bonds (distance) C4'-P energy: -21.698 bonds (distance) P-C4' energy: -30.123 flat angles C4'-P-C4' energy: -29.424 flat angles P-C4'-P energy: -20.926 tors. eta vs tors. theta energy: -37.782 Dist. restrs. and SS energy: 2.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -475.175808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.175808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.491428 (E_RNA) where: Base-Base interactions energy: -358.251 where: short stacking energy: -139.551 Base-Backbone interact. energy: 3.218 local terms energy: -123.458120 where: bonds (distance) C4'-P energy: -17.263 bonds (distance) P-C4' energy: -24.260 flat angles C4'-P-C4' energy: -23.991 flat angles P-C4'-P energy: -20.055 tors. eta vs tors. theta energy: -37.890 Dist. restrs. and SS energy: 3.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -473.894820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.894820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.349830 (E_RNA) where: Base-Base interactions energy: -365.956 where: short stacking energy: -141.524 Base-Backbone interact. energy: 0.409 local terms energy: -114.802417 where: bonds (distance) C4'-P energy: -15.844 bonds (distance) P-C4' energy: -14.739 flat angles C4'-P-C4' energy: -24.450 flat angles P-C4'-P energy: -25.162 tors. eta vs tors. theta energy: -34.608 Dist. restrs. and SS energy: 6.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -608.023942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.023942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.171520 (E_RNA) where: Base-Base interactions energy: -437.969 where: short stacking energy: -167.922 Base-Backbone interact. energy: -0.042 local terms energy: -170.160217 where: bonds (distance) C4'-P energy: -28.961 bonds (distance) P-C4' energy: -30.829 flat angles C4'-P-C4' energy: -34.933 flat angles P-C4'-P energy: -26.317 tors. eta vs tors. theta energy: -49.121 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -595.770891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.770891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.974556 (E_RNA) where: Base-Base interactions energy: -424.749 where: short stacking energy: -161.582 Base-Backbone interact. energy: -0.002 local terms energy: -171.224092 where: bonds (distance) C4'-P energy: -29.694 bonds (distance) P-C4' energy: -30.315 flat angles C4'-P-C4' energy: -35.705 flat angles P-C4'-P energy: -24.127 tors. eta vs tors. theta energy: -51.384 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: 4 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -590.482906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.482906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.624236 (E_RNA) where: Base-Base interactions energy: -430.720 where: short stacking energy: -164.345 Base-Backbone interact. energy: -0.156 local terms energy: -159.748094 where: bonds (distance) C4'-P energy: -25.956 bonds (distance) P-C4' energy: -25.115 flat angles C4'-P-C4' energy: -32.933 flat angles P-C4'-P energy: -26.666 tors. eta vs tors. theta energy: -49.078 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -581.451957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.451957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.525204 (E_RNA) where: Base-Base interactions energy: -429.566 where: short stacking energy: -166.317 Base-Backbone interact. energy: -0.001 local terms energy: -152.445839 where: bonds (distance) C4'-P energy: -22.404 bonds (distance) P-C4' energy: -24.994 flat angles C4'-P-C4' energy: -33.757 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -49.321 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.488 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -575.689556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.689556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.952005 (E_RNA) where: Base-Base interactions energy: -429.156 where: short stacking energy: -164.015 Base-Backbone interact. energy: -0.000 local terms energy: -147.941300 where: bonds (distance) C4'-P energy: -21.454 bonds (distance) P-C4' energy: -21.705 flat angles C4'-P-C4' energy: -31.384 flat angles P-C4'-P energy: -24.699 tors. eta vs tors. theta energy: -48.699 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.145 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -577.323121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.323121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.568659 (E_RNA) where: Base-Base interactions energy: -426.920 where: short stacking energy: -159.563 Base-Backbone interact. energy: -0.000 local terms energy: -150.648423 where: bonds (distance) C4'-P energy: -19.576 bonds (distance) P-C4' energy: -24.124 flat angles C4'-P-C4' energy: -35.976 flat angles P-C4'-P energy: -19.339 tors. eta vs tors. theta energy: -51.633 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: 9 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -502.231507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.231507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.266062 (E_RNA) where: Base-Base interactions energy: -375.232 where: short stacking energy: -132.730 Base-Backbone interact. energy: -0.597 local terms energy: -128.436896 where: bonds (distance) C4'-P energy: -19.083 bonds (distance) P-C4' energy: -28.636 flat angles C4'-P-C4' energy: -22.873 flat angles P-C4'-P energy: -19.783 tors. eta vs tors. theta energy: -38.062 Dist. restrs. and SS energy: 2.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -521.711909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.711909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.104279 (E_RNA) where: Base-Base interactions energy: -388.614 where: short stacking energy: -148.166 Base-Backbone interact. energy: 4.876 local terms energy: -141.366899 where: bonds (distance) C4'-P energy: -21.561 bonds (distance) P-C4' energy: -25.033 flat angles C4'-P-C4' energy: -35.117 flat angles P-C4'-P energy: -21.178 tors. eta vs tors. theta energy: -38.477 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: 6 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -480.250749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.250749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.441498 (E_RNA) where: Base-Base interactions energy: -351.101 where: short stacking energy: -128.486 Base-Backbone interact. energy: -1.032 local terms energy: -132.308712 where: bonds (distance) C4'-P energy: -23.505 bonds (distance) P-C4' energy: -29.698 flat angles C4'-P-C4' energy: -22.212 flat angles P-C4'-P energy: -17.267 tors. eta vs tors. theta energy: -39.626 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: 10, replica: 7 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -473.456668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.456668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.581554 (E_RNA) where: Base-Base interactions energy: -349.922 where: short stacking energy: -132.943 Base-Backbone interact. energy: -0.513 local terms energy: -126.146860 where: bonds (distance) C4'-P energy: -23.649 bonds (distance) P-C4' energy: -27.003 flat angles C4'-P-C4' energy: -27.925 flat angles P-C4'-P energy: -9.466 tors. eta vs tors. theta energy: -38.104 Dist. restrs. and SS energy: 3.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -605.203050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.203050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.657162 (E_RNA) where: Base-Base interactions energy: -438.448 where: short stacking energy: -171.695 Base-Backbone interact. energy: -0.003 local terms energy: -167.567826 where: bonds (distance) C4'-P energy: -23.089 bonds (distance) P-C4' energy: -31.489 flat angles C4'-P-C4' energy: -36.665 flat angles P-C4'-P energy: -25.894 tors. eta vs tors. theta energy: -50.430 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -596.253576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.253576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.460342 (E_RNA) where: Base-Base interactions energy: -430.896 where: short stacking energy: -164.468 Base-Backbone interact. energy: -0.003 local terms energy: -165.561224 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -29.780 flat angles C4'-P-C4' energy: -32.569 flat angles P-C4'-P energy: -27.542 tors. eta vs tors. theta energy: -51.026 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: 5 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -588.185589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.185589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.533671 (E_RNA) where: Base-Base interactions energy: -427.952 where: short stacking energy: -162.594 Base-Backbone interact. energy: -0.008 local terms energy: -160.915517 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -31.067 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -22.257 tors. eta vs tors. theta energy: -50.060 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -590.515105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.515105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.771623 (E_RNA) where: Base-Base interactions energy: -425.341 where: short stacking energy: -158.822 Base-Backbone interact. energy: -0.001 local terms energy: -165.429721 where: bonds (distance) C4'-P energy: -27.256 bonds (distance) P-C4' energy: -28.554 flat angles C4'-P-C4' energy: -34.205 flat angles P-C4'-P energy: -26.469 tors. eta vs tors. theta energy: -48.947 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -582.924421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.924421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.344385 (E_RNA) where: Base-Base interactions energy: -419.471 where: short stacking energy: -157.976 Base-Backbone interact. energy: -0.002 local terms energy: -163.871566 where: bonds (distance) C4'-P energy: -26.306 bonds (distance) P-C4' energy: -31.164 flat angles C4'-P-C4' energy: -34.615 flat angles P-C4'-P energy: -24.031 tors. eta vs tors. theta energy: -47.756 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -572.957102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.957102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.278634 (E_RNA) where: Base-Base interactions energy: -421.925 where: short stacking energy: -160.057 Base-Backbone interact. energy: -0.001 local terms energy: -152.149273 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -21.782 flat angles C4'-P-C4' energy: -34.706 flat angles P-C4'-P energy: -23.144 tors. eta vs tors. theta energy: -49.124 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.796 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -522.064805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.064805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.441185 (E_RNA) where: Base-Base interactions energy: -379.830 where: short stacking energy: -140.509 Base-Backbone interact. energy: -0.040 local terms energy: -143.571784 where: bonds (distance) C4'-P energy: -24.631 bonds (distance) P-C4' energy: -27.412 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -19.760 tors. eta vs tors. theta energy: -40.292 Dist. restrs. and SS energy: 1.376 (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: 9 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -501.621491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.621491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.398480 (E_RNA) where: Base-Base interactions energy: -390.719 where: short stacking energy: -140.147 Base-Backbone interact. energy: -0.024 local terms energy: -112.655687 where: bonds (distance) C4'-P energy: -17.562 bonds (distance) P-C4' energy: -23.583 flat angles C4'-P-C4' energy: -23.132 flat angles P-C4'-P energy: -12.959 tors. eta vs tors. theta energy: -35.419 Dist. restrs. and SS energy: 1.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -475.159235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.159235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.316697 (E_RNA) where: Base-Base interactions energy: -343.907 where: short stacking energy: -140.931 Base-Backbone interact. energy: -0.097 local terms energy: -136.311890 where: bonds (distance) C4'-P energy: -30.744 bonds (distance) P-C4' energy: -23.666 flat angles C4'-P-C4' energy: -20.879 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -38.289 Dist. restrs. and SS energy: 5.157 (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: 6 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -470.041785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.041785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.652855 (E_RNA) where: Base-Base interactions energy: -353.926 where: short stacking energy: -123.809 Base-Backbone interact. energy: 2.711 local terms energy: -122.437949 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -30.676 flat angles C4'-P-C4' energy: -23.903 flat angles P-C4'-P energy: -10.031 tors. eta vs tors. theta energy: -36.612 Dist. restrs. and SS energy: 3.611 (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: 3 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -608.501849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.501849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.702621 (E_RNA) where: Base-Base interactions energy: -443.517 where: short stacking energy: -171.210 Base-Backbone interact. energy: -0.004 local terms energy: -165.181789 where: bonds (distance) C4'-P energy: -26.499 bonds (distance) P-C4' energy: -30.470 flat angles C4'-P-C4' energy: -32.422 flat angles P-C4'-P energy: -25.763 tors. eta vs tors. theta energy: -50.028 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: 447 Temperature: 0.950000 Total energy: -596.738492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.738492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.894369 (E_RNA) where: Base-Base interactions energy: -438.170 where: short stacking energy: -165.806 Base-Backbone interact. energy: -0.001 local terms energy: -158.767878 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -23.074 flat angles C4'-P-C4' energy: -35.823 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -49.926 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -601.669126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.669126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.811612 (E_RNA) where: Base-Base interactions energy: -440.138 where: short stacking energy: -168.177 Base-Backbone interact. energy: -0.041 local terms energy: -161.632834 where: bonds (distance) C4'-P energy: -20.859 bonds (distance) P-C4' energy: -28.189 flat angles C4'-P-C4' energy: -33.050 flat angles P-C4'-P energy: -29.273 tors. eta vs tors. theta energy: -50.262 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: 447 Temperature: 1.050000 Total energy: -583.219246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.219246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.301019 (E_RNA) where: Base-Base interactions energy: -430.827 where: short stacking energy: -163.460 Base-Backbone interact. energy: -0.005 local terms energy: -152.469265 where: bonds (distance) C4'-P energy: -27.585 bonds (distance) P-C4' energy: -19.237 flat angles C4'-P-C4' energy: -32.715 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: -49.235 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: 8 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -582.737150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.737150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.353531 (E_RNA) where: Base-Base interactions energy: -421.778 where: short stacking energy: -161.247 Base-Backbone interact. energy: -0.009 local terms energy: -161.566827 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -28.963 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -49.905 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -534.673685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.673685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.631454 (E_RNA) where: Base-Base interactions energy: -402.249 where: short stacking energy: -150.160 Base-Backbone interact. energy: -0.401 local terms energy: -132.981034 where: bonds (distance) C4'-P energy: -18.556 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -29.371 flat angles P-C4'-P energy: -18.796 tors. eta vs tors. theta energy: -41.447 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -567.418269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.418269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.937878 (E_RNA) where: Base-Base interactions energy: -420.544 where: short stacking energy: -160.887 Base-Backbone interact. energy: -0.212 local terms energy: -147.283581 where: bonds (distance) C4'-P energy: -21.710 bonds (distance) P-C4' energy: -24.844 flat angles C4'-P-C4' energy: -30.113 flat angles P-C4'-P energy: -22.735 tors. eta vs tors. theta energy: -47.880 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -499.906011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.906011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.012771 (E_RNA) where: Base-Base interactions energy: -376.144 where: short stacking energy: -143.913 Base-Backbone interact. energy: -0.754 local terms energy: -126.114618 where: bonds (distance) C4'-P energy: -21.138 bonds (distance) P-C4' energy: -23.991 flat angles C4'-P-C4' energy: -22.452 flat angles P-C4'-P energy: -21.717 tors. eta vs tors. theta energy: -36.817 Dist. restrs. and SS energy: 3.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -481.397847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.397847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.289186 (E_RNA) where: Base-Base interactions energy: -374.481 where: short stacking energy: -132.746 Base-Backbone interact. energy: -0.359 local terms energy: -107.450045 where: bonds (distance) C4'-P energy: -16.922 bonds (distance) P-C4' energy: -22.239 flat angles C4'-P-C4' energy: -24.643 flat angles P-C4'-P energy: -10.119 tors. eta vs tors. theta energy: -33.527 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: 10, replica: 6 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -464.295416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.295416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.606869 (E_RNA) where: Base-Base interactions energy: -345.600 where: short stacking energy: -130.870 Base-Backbone interact. energy: -0.376 local terms energy: -124.630261 where: bonds (distance) C4'-P energy: -28.479 bonds (distance) P-C4' energy: -20.173 flat angles C4'-P-C4' energy: -24.661 flat angles P-C4'-P energy: -16.175 tors. eta vs tors. theta energy: -35.142 Dist. restrs. and SS energy: 6.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -612.893281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.893281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.999466 (E_RNA) where: Base-Base interactions energy: -452.104 where: short stacking energy: -172.436 Base-Backbone interact. energy: -0.000 local terms energy: -160.895244 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -25.184 flat angles C4'-P-C4' energy: -32.210 flat angles P-C4'-P energy: -26.053 tors. eta vs tors. theta energy: -51.789 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: 5 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -592.785782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.785782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.197723 (E_RNA) where: Base-Base interactions energy: -427.085 where: short stacking energy: -159.776 Base-Backbone interact. energy: -0.006 local terms energy: -166.106361 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -31.158 flat angles C4'-P-C4' energy: -31.713 flat angles P-C4'-P energy: -25.619 tors. eta vs tors. theta energy: -51.589 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -600.510307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.510307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.737699 (E_RNA) where: Base-Base interactions energy: -442.686 where: short stacking energy: -166.968 Base-Backbone interact. energy: -0.000 local terms energy: -158.227398 where: bonds (distance) C4'-P energy: -26.577 bonds (distance) P-C4' energy: -27.294 flat angles C4'-P-C4' energy: -30.032 flat angles P-C4'-P energy: -24.810 tors. eta vs tors. theta energy: -49.515 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -581.523524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.523524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.736192 (E_RNA) where: Base-Base interactions energy: -423.839 where: short stacking energy: -164.381 Base-Backbone interact. energy: -0.011 local terms energy: -157.886554 where: bonds (distance) C4'-P energy: -26.381 bonds (distance) P-C4' energy: -26.134 flat angles C4'-P-C4' energy: -30.666 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -50.772 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -579.968697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.968697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.136173 (E_RNA) where: Base-Base interactions energy: -431.554 where: short stacking energy: -164.448 Base-Backbone interact. energy: -0.011 local terms energy: -148.570925 where: bonds (distance) C4'-P energy: -24.365 bonds (distance) P-C4' energy: -24.748 flat angles C4'-P-C4' energy: -32.191 flat angles P-C4'-P energy: -18.763 tors. eta vs tors. theta energy: -48.504 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -548.180732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.180732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.397841 (E_RNA) where: Base-Base interactions energy: -403.948 where: short stacking energy: -147.054 Base-Backbone interact. energy: 1.586 local terms energy: -146.036155 where: bonds (distance) C4'-P energy: -30.733 bonds (distance) P-C4' energy: -22.005 flat angles C4'-P-C4' energy: -30.730 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: -39.502 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -555.972850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.972850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.457002 (E_RNA) where: Base-Base interactions energy: -413.334 where: short stacking energy: -160.469 Base-Backbone interact. energy: -0.016 local terms energy: -144.117828 where: bonds (distance) C4'-P energy: -26.743 bonds (distance) P-C4' energy: -24.669 flat angles C4'-P-C4' energy: -26.008 flat angles P-C4'-P energy: -15.502 tors. eta vs tors. theta energy: -51.195 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.011 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -494.010610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.010610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.660696 (E_RNA) where: Base-Base interactions energy: -358.125 where: short stacking energy: -127.935 Base-Backbone interact. energy: 0.074 local terms energy: -139.609585 where: bonds (distance) C4'-P energy: -25.857 bonds (distance) P-C4' energy: -26.293 flat angles C4'-P-C4' energy: -34.573 flat angles P-C4'-P energy: -15.794 tors. eta vs tors. theta energy: -37.093 Dist. restrs. and SS energy: 3.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -473.957213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.957213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.200423 (E_RNA) where: Base-Base interactions energy: -361.696 where: short stacking energy: -138.021 Base-Backbone interact. energy: -0.902 local terms energy: -113.602496 where: bonds (distance) C4'-P energy: -19.077 bonds (distance) P-C4' energy: -21.078 flat angles C4'-P-C4' energy: -23.189 flat angles P-C4'-P energy: -13.119 tors. eta vs tors. theta energy: -37.139 Dist. restrs. and SS energy: 2.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -462.477398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.477398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.372201 (E_RNA) where: Base-Base interactions energy: -364.178 where: short stacking energy: -129.229 Base-Backbone interact. energy: -0.212 local terms energy: -101.981559 where: bonds (distance) C4'-P energy: -15.078 bonds (distance) P-C4' energy: -15.884 flat angles C4'-P-C4' energy: -23.897 flat angles P-C4'-P energy: -13.991 tors. eta vs tors. theta energy: -33.131 Dist. restrs. and SS energy: 3.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -602.192936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.192936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.272250 (E_RNA) where: Base-Base interactions energy: -429.594 where: short stacking energy: -164.490 Base-Backbone interact. energy: -0.000 local terms energy: -172.678108 where: bonds (distance) C4'-P energy: -29.530 bonds (distance) P-C4' energy: -34.528 flat angles C4'-P-C4' energy: -34.506 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -51.071 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -609.173650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.173650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.301669 (E_RNA) where: Base-Base interactions energy: -443.088 where: short stacking energy: -162.799 Base-Backbone interact. energy: -0.002 local terms energy: -166.300062 where: bonds (distance) C4'-P energy: -27.118 bonds (distance) P-C4' energy: -30.308 flat angles C4'-P-C4' energy: -34.702 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -50.061 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -587.708761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.708761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.992088 (E_RNA) where: Base-Base interactions energy: -425.531 where: short stacking energy: -164.143 Base-Backbone interact. energy: -0.280 local terms energy: -162.180360 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -28.204 flat angles C4'-P-C4' energy: -34.692 flat angles P-C4'-P energy: -22.733 tors. eta vs tors. theta energy: -49.284 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: 8 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -590.321447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.321447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.581151 (E_RNA) where: Base-Base interactions energy: -430.151 where: short stacking energy: -165.017 Base-Backbone interact. energy: -0.002 local terms energy: -160.428422 where: bonds (distance) C4'-P energy: -26.221 bonds (distance) P-C4' energy: -24.438 flat angles C4'-P-C4' energy: -35.085 flat angles P-C4'-P energy: -25.028 tors. eta vs tors. theta energy: -49.658 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -580.192971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.192971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.357649 (E_RNA) where: Base-Base interactions energy: -435.120 where: short stacking energy: -168.287 Base-Backbone interact. energy: -0.002 local terms energy: -145.235238 where: bonds (distance) C4'-P energy: -19.623 bonds (distance) P-C4' energy: -18.370 flat angles C4'-P-C4' energy: -34.817 flat angles P-C4'-P energy: -23.810 tors. eta vs tors. theta energy: -48.615 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: 2 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -566.046563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.046563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.271710 (E_RNA) where: Base-Base interactions energy: -416.196 where: short stacking energy: -157.942 Base-Backbone interact. energy: -0.004 local terms energy: -150.071656 where: bonds (distance) C4'-P energy: -26.888 bonds (distance) P-C4' energy: -20.690 flat angles C4'-P-C4' energy: -31.803 flat angles P-C4'-P energy: -19.995 tors. eta vs tors. theta energy: -50.696 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: 1 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -546.303354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.303354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.665163 (E_RNA) where: Base-Base interactions energy: -405.541 where: short stacking energy: -149.104 Base-Backbone interact. energy: 1.180 local terms energy: -142.304153 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -24.199 flat angles C4'-P-C4' energy: -34.950 flat angles P-C4'-P energy: -21.377 tors. eta vs tors. theta energy: -40.144 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -511.603611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.603611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.194618 (E_RNA) where: Base-Base interactions energy: -379.247 where: short stacking energy: -144.489 Base-Backbone interact. energy: 0.977 local terms energy: -134.924569 where: bonds (distance) C4'-P energy: -21.827 bonds (distance) P-C4' energy: -25.946 flat angles C4'-P-C4' energy: -23.822 flat angles P-C4'-P energy: -23.374 tors. eta vs tors. theta energy: -39.955 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: 9, replica: 7 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -495.970289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.970289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.319401 (E_RNA) where: Base-Base interactions energy: -371.288 where: short stacking energy: -135.534 Base-Backbone interact. energy: 0.143 local terms energy: -127.174732 where: bonds (distance) C4'-P energy: -17.590 bonds (distance) P-C4' energy: -29.488 flat angles C4'-P-C4' energy: -25.761 flat angles P-C4'-P energy: -14.432 tors. eta vs tors. theta energy: -39.904 Dist. restrs. and SS energy: 2.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -460.311657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.311657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.820388 (E_RNA) where: Base-Base interactions energy: -342.601 where: short stacking energy: -127.972 Base-Backbone interact. energy: -0.037 local terms energy: -124.182877 where: bonds (distance) C4'-P energy: -20.618 bonds (distance) P-C4' energy: -21.671 flat angles C4'-P-C4' energy: -25.974 flat angles P-C4'-P energy: -18.655 tors. eta vs tors. theta energy: -37.265 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: 5 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -603.778929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.778929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.184870 (E_RNA) where: Base-Base interactions energy: -439.181 where: short stacking energy: -166.381 Base-Backbone interact. energy: -0.131 local terms energy: -164.872894 where: bonds (distance) C4'-P energy: -30.214 bonds (distance) P-C4' energy: -28.800 flat angles C4'-P-C4' energy: -31.328 flat angles P-C4'-P energy: -22.684 tors. eta vs tors. theta energy: -51.848 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -598.574408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.574408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.652728 (E_RNA) where: Base-Base interactions energy: -439.753 where: short stacking energy: -164.771 Base-Backbone interact. energy: -0.001 local terms energy: -158.898691 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -28.537 flat angles C4'-P-C4' energy: -34.971 flat angles P-C4'-P energy: -24.981 tors. eta vs tors. theta energy: -49.126 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: 8 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -588.423872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.423872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.444387 (E_RNA) where: Base-Base interactions energy: -430.093 where: short stacking energy: -164.778 Base-Backbone interact. energy: -0.160 local terms energy: -158.190697 where: bonds (distance) C4'-P energy: -24.849 bonds (distance) P-C4' energy: -28.340 flat angles C4'-P-C4' energy: -32.768 flat angles P-C4'-P energy: -22.467 tors. eta vs tors. theta energy: -49.767 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -582.922511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.922511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.266468 (E_RNA) where: Base-Base interactions energy: -426.177 where: short stacking energy: -167.542 Base-Backbone interact. energy: -0.000 local terms energy: -157.088575 where: bonds (distance) C4'-P energy: -24.407 bonds (distance) P-C4' energy: -29.446 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -24.178 tors. eta vs tors. theta energy: -47.707 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: 2 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -574.626537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.626537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.913514 (E_RNA) where: Base-Base interactions energy: -421.567 where: short stacking energy: -163.125 Base-Backbone interact. energy: -0.243 local terms energy: -153.102994 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -30.022 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -19.597 tors. eta vs tors. theta energy: -48.727 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: 450 Temperature: 1.150000 Total energy: -565.759864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.759864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.989056 (E_RNA) where: Base-Base interactions energy: -413.729 where: short stacking energy: -154.740 Base-Backbone interact. energy: -0.018 local terms energy: -152.242045 where: bonds (distance) C4'-P energy: -26.049 bonds (distance) P-C4' energy: -23.868 flat angles C4'-P-C4' energy: -30.153 flat angles P-C4'-P energy: -25.260 tors. eta vs tors. theta energy: -46.912 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -528.508274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.508274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.166235 (E_RNA) where: Base-Base interactions energy: -389.937 where: short stacking energy: -141.484 Base-Backbone interact. energy: -0.470 local terms energy: -139.759018 where: bonds (distance) C4'-P energy: -26.631 bonds (distance) P-C4' energy: -21.743 flat angles C4'-P-C4' energy: -31.361 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -39.079 Dist. restrs. and SS energy: 1.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -513.902897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.902897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.831796 (E_RNA) where: Base-Base interactions energy: -383.111 where: short stacking energy: -142.980 Base-Backbone interact. energy: -0.137 local terms energy: -131.584269 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -22.608 flat angles C4'-P-C4' energy: -27.784 flat angles P-C4'-P energy: -20.707 tors. eta vs tors. theta energy: -37.223 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: 6 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -474.639298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.639298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.930221 (E_RNA) where: Base-Base interactions energy: -356.974 where: short stacking energy: -134.289 Base-Backbone interact. energy: -0.129 local terms energy: -122.827486 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -20.373 flat angles C4'-P-C4' energy: -31.734 flat angles P-C4'-P energy: -13.788 tors. eta vs tors. theta energy: -33.121 Dist. restrs. and SS energy: 5.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -485.497689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.497689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.281220 (E_RNA) where: Base-Base interactions energy: -354.097 where: short stacking energy: -128.093 Base-Backbone interact. energy: -0.241 local terms energy: -132.943336 where: bonds (distance) C4'-P energy: -28.871 bonds (distance) P-C4' energy: -27.203 flat angles C4'-P-C4' energy: -22.960 flat angles P-C4'-P energy: -15.908 tors. eta vs tors. theta energy: -38.001 Dist. restrs. and SS energy: 1.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -591.661852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.661852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.836640 (E_RNA) where: Base-Base interactions energy: -435.308 where: short stacking energy: -164.013 Base-Backbone interact. energy: -0.010 local terms energy: -156.518050 where: bonds (distance) C4'-P energy: -24.998 bonds (distance) P-C4' energy: -24.721 flat angles C4'-P-C4' energy: -34.752 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: -47.603 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: 3 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -608.986470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.986470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.503353 (E_RNA) where: Base-Base interactions energy: -442.550 where: short stacking energy: -167.524 Base-Backbone interact. energy: -0.001 local terms energy: -166.952415 where: bonds (distance) C4'-P energy: -29.609 bonds (distance) P-C4' energy: -28.753 flat angles C4'-P-C4' energy: -35.693 flat angles P-C4'-P energy: -23.353 tors. eta vs tors. theta energy: -49.545 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -595.282760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.282760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.520782 (E_RNA) where: Base-Base interactions energy: -434.747 where: short stacking energy: -165.403 Base-Backbone interact. energy: -0.131 local terms energy: -160.642387 where: bonds (distance) C4'-P energy: -29.626 bonds (distance) P-C4' energy: -23.057 flat angles C4'-P-C4' energy: -33.115 flat angles P-C4'-P energy: -23.534 tors. eta vs tors. theta energy: -51.311 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -572.047139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.047139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.340678 (E_RNA) where: Base-Base interactions energy: -427.318 where: short stacking energy: -158.082 Base-Backbone interact. energy: -0.010 local terms energy: -145.074104 where: bonds (distance) C4'-P energy: -15.785 bonds (distance) P-C4' energy: -21.543 flat angles C4'-P-C4' energy: -33.873 flat angles P-C4'-P energy: -25.228 tors. eta vs tors. theta energy: -48.645 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -571.514398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.514398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.709180 (E_RNA) where: Base-Base interactions energy: -428.890 where: short stacking energy: -165.122 Base-Backbone interact. energy: -0.022 local terms energy: -142.806354 where: bonds (distance) C4'-P energy: -25.178 bonds (distance) P-C4' energy: -18.660 flat angles C4'-P-C4' energy: -30.397 flat angles P-C4'-P energy: -22.038 tors. eta vs tors. theta energy: -46.534 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -527.210114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.210114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.472481 (E_RNA) where: Base-Base interactions energy: -386.796 where: short stacking energy: -145.276 Base-Backbone interact. energy: -0.121 local terms energy: -141.555522 where: bonds (distance) C4'-P energy: -27.622 bonds (distance) P-C4' energy: -30.921 flat angles C4'-P-C4' energy: -25.857 flat angles P-C4'-P energy: -17.176 tors. eta vs tors. theta energy: -39.979 Dist. restrs. and SS energy: 1.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -574.212794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.212794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.482138 (E_RNA) where: Base-Base interactions energy: -414.180 where: short stacking energy: -159.151 Base-Backbone interact. energy: -0.217 local terms energy: -160.085316 where: bonds (distance) C4'-P energy: -24.778 bonds (distance) P-C4' energy: -26.006 flat angles C4'-P-C4' energy: -33.534 flat angles P-C4'-P energy: -23.708 tors. eta vs tors. theta energy: -52.060 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -478.239837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.239837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.975246 (E_RNA) where: Base-Base interactions energy: -362.625 where: short stacking energy: -142.071 Base-Backbone interact. energy: -0.076 local terms energy: -120.274339 where: bonds (distance) C4'-P energy: -23.717 bonds (distance) P-C4' energy: -22.922 flat angles C4'-P-C4' energy: -26.235 flat angles P-C4'-P energy: -10.319 tors. eta vs tors. theta energy: -37.081 Dist. restrs. and SS energy: 4.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -501.450073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.450073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.315730 (E_RNA) where: Base-Base interactions energy: -370.596 where: short stacking energy: -138.109 Base-Backbone interact. energy: 0.112 local terms energy: -132.831839 where: bonds (distance) C4'-P energy: -19.290 bonds (distance) P-C4' energy: -28.914 flat angles C4'-P-C4' energy: -26.505 flat angles P-C4'-P energy: -19.487 tors. eta vs tors. theta energy: -38.635 Dist. restrs. and SS energy: 1.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -458.008155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.008155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.854548 (E_RNA) where: Base-Base interactions energy: -338.623 where: short stacking energy: -120.421 Base-Backbone interact. energy: 1.039 local terms energy: -122.270580 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -24.850 flat angles P-C4'-P energy: -14.793 tors. eta vs tors. theta energy: -33.826 Dist. restrs. and SS energy: 1.846 (S_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: 452 Temperature: 0.900000 Total energy: -603.522650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.522650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.702635 (E_RNA) where: Base-Base interactions energy: -442.489 where: short stacking energy: -170.859 Base-Backbone interact. energy: -0.213 local terms energy: -161.675716 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -28.009 flat angles C4'-P-C4' energy: -32.234 flat angles P-C4'-P energy: -27.262 tors. eta vs tors. theta energy: -50.681 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.675 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -594.988309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.988309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.175833 (E_RNA) where: Base-Base interactions energy: -438.234 where: short stacking energy: -167.098 Base-Backbone interact. energy: -0.001 local terms energy: -156.941178 where: bonds (distance) C4'-P energy: -26.382 bonds (distance) P-C4' energy: -25.642 flat angles C4'-P-C4' energy: -31.567 flat angles P-C4'-P energy: -23.491 tors. eta vs tors. theta energy: -49.860 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -577.030458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.030458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.184037 (E_RNA) where: Base-Base interactions energy: -426.310 where: short stacking energy: -160.172 Base-Backbone interact. energy: -0.001 local terms energy: -150.895409 where: bonds (distance) C4'-P energy: -28.030 bonds (distance) P-C4' energy: -25.781 flat angles C4'-P-C4' energy: -28.799 flat angles P-C4'-P energy: -19.815 tors. eta vs tors. theta energy: -48.471 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -579.371952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.371952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.736089 (E_RNA) where: Base-Base interactions energy: -427.526 where: short stacking energy: -167.084 Base-Backbone interact. energy: -0.001 local terms energy: -152.668471 where: bonds (distance) C4'-P energy: -18.126 bonds (distance) P-C4' energy: -29.200 flat angles C4'-P-C4' energy: -34.502 flat angles P-C4'-P energy: -22.735 tors. eta vs tors. theta energy: -48.106 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -534.049210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.049210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.609081 (E_RNA) where: Base-Base interactions energy: -400.463 where: short stacking energy: -147.359 Base-Backbone interact. energy: -0.121 local terms energy: -135.024457 where: bonds (distance) C4'-P energy: -28.733 bonds (distance) P-C4' energy: -23.155 flat angles C4'-P-C4' energy: -24.543 flat angles P-C4'-P energy: -20.706 tors. eta vs tors. theta energy: -37.888 Dist. restrs. and SS energy: 1.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -562.293954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.293954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.504052 (E_RNA) where: Base-Base interactions energy: -412.234 where: short stacking energy: -159.995 Base-Backbone interact. energy: -0.262 local terms energy: -150.017374 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -24.304 flat angles C4'-P-C4' energy: -30.361 flat angles P-C4'-P energy: -25.517 tors. eta vs tors. theta energy: -46.652 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -572.740020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.740020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.082636 (E_RNA) where: Base-Base interactions energy: -421.075 where: short stacking energy: -155.585 Base-Backbone interact. energy: -0.866 local terms energy: -151.141658 where: bonds (distance) C4'-P energy: -22.671 bonds (distance) P-C4' energy: -28.005 flat angles C4'-P-C4' energy: -28.653 flat angles P-C4'-P energy: -24.780 tors. eta vs tors. theta energy: -47.034 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: 6 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -478.365868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.365868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.788564 (E_RNA) where: Base-Base interactions energy: -361.053 where: short stacking energy: -133.991 Base-Backbone interact. energy: 0.309 local terms energy: -125.043763 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -25.997 flat angles C4'-P-C4' energy: -29.521 flat angles P-C4'-P energy: -7.929 tors. eta vs tors. theta energy: -35.651 Dist. restrs. and SS energy: 7.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -493.637668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.637668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.320337 (E_RNA) where: Base-Base interactions energy: -373.399 where: short stacking energy: -132.715 Base-Backbone interact. energy: -0.129 local terms energy: -120.791882 where: bonds (distance) C4'-P energy: -23.819 bonds (distance) P-C4' energy: -26.658 flat angles C4'-P-C4' energy: -16.433 flat angles P-C4'-P energy: -16.629 tors. eta vs tors. theta energy: -37.252 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -468.790509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.790509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.197213 (E_RNA) where: Base-Base interactions energy: -346.582 where: short stacking energy: -128.690 Base-Backbone interact. energy: -0.482 local terms energy: -126.133213 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -24.130 flat angles C4'-P-C4' energy: -26.652 flat angles P-C4'-P energy: -18.626 tors. eta vs tors. theta energy: -34.180 Dist. restrs. and SS energy: 4.407 (S_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: 453 Temperature: 0.900000 Total energy: -613.568620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.568620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.823756 (E_RNA) where: Base-Base interactions energy: -444.736 where: short stacking energy: -168.842 Base-Backbone interact. energy: -0.001 local terms energy: -169.306234 where: bonds (distance) C4'-P energy: -25.940 bonds (distance) P-C4' energy: -30.852 flat angles C4'-P-C4' energy: -34.067 flat angles P-C4'-P energy: -27.180 tors. eta vs tors. theta energy: -51.267 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -591.157368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.157368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.550969 (E_RNA) where: Base-Base interactions energy: -428.178 where: short stacking energy: -162.019 Base-Backbone interact. energy: -0.813 local terms energy: -162.559446 where: bonds (distance) C4'-P energy: -27.800 bonds (distance) P-C4' energy: -32.390 flat angles C4'-P-C4' energy: -30.627 flat angles P-C4'-P energy: -21.898 tors. eta vs tors. theta energy: -49.845 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -598.531298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.531298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.879922 (E_RNA) where: Base-Base interactions energy: -427.557 where: short stacking energy: -159.295 Base-Backbone interact. energy: -0.004 local terms energy: -171.318806 where: bonds (distance) C4'-P energy: -29.873 bonds (distance) P-C4' energy: -31.933 flat angles C4'-P-C4' energy: -33.517 flat angles P-C4'-P energy: -24.192 tors. eta vs tors. theta energy: -51.803 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -544.398558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.398558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.582591 (E_RNA) where: Base-Base interactions energy: -410.698 where: short stacking energy: -146.437 Base-Backbone interact. energy: -0.158 local terms energy: -135.805435 where: bonds (distance) C4'-P energy: -20.059 bonds (distance) P-C4' energy: -29.283 flat angles C4'-P-C4' energy: -24.664 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -38.407 Dist. restrs. and SS energy: 1.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.079 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -577.285422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.285422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.364116 (E_RNA) where: Base-Base interactions energy: -423.204 where: short stacking energy: -155.470 Base-Backbone interact. energy: -0.003 local terms energy: -154.167967 where: bonds (distance) C4'-P energy: -30.974 bonds (distance) P-C4' energy: -20.440 flat angles C4'-P-C4' energy: -27.507 flat angles P-C4'-P energy: -25.286 tors. eta vs tors. theta energy: -49.961 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -576.493274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.493274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.575794 (E_RNA) where: Base-Base interactions energy: -423.521 where: short stacking energy: -163.334 Base-Backbone interact. energy: -0.001 local terms energy: -153.054038 where: bonds (distance) C4'-P energy: -22.500 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -50.532 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -574.990922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.990922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.418281 (E_RNA) where: Base-Base interactions energy: -423.751 where: short stacking energy: -159.421 Base-Backbone interact. energy: -0.344 local terms energy: -151.323259 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -23.374 flat angles C4'-P-C4' energy: -30.388 flat angles P-C4'-P energy: -23.995 tors. eta vs tors. theta energy: -49.124 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: 453 Temperature: 1.250000 Total energy: -518.332173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.332173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.798215 (E_RNA) where: Base-Base interactions energy: -384.641 where: short stacking energy: -144.786 Base-Backbone interact. energy: 0.349 local terms energy: -134.674428 where: bonds (distance) C4'-P energy: -24.023 bonds (distance) P-C4' energy: -20.272 flat angles C4'-P-C4' energy: -31.311 flat angles P-C4'-P energy: -20.652 tors. eta vs tors. theta energy: -38.416 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -469.417801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.417801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.193945 (E_RNA) where: Base-Base interactions energy: -351.085 where: short stacking energy: -125.746 Base-Backbone interact. energy: -0.040 local terms energy: -121.068918 where: bonds (distance) C4'-P energy: -29.082 bonds (distance) P-C4' energy: -21.933 flat angles C4'-P-C4' energy: -25.581 flat angles P-C4'-P energy: -12.049 tors. eta vs tors. theta energy: -32.423 Dist. restrs. and SS energy: 2.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -489.046280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.046280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.897213 (E_RNA) where: Base-Base interactions energy: -356.946 where: short stacking energy: -133.748 Base-Backbone interact. energy: 4.858 local terms energy: -138.809838 where: bonds (distance) C4'-P energy: -26.461 bonds (distance) P-C4' energy: -19.565 flat angles C4'-P-C4' energy: -32.536 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -38.362 Dist. restrs. and SS energy: 1.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -606.002519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.002519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.063658 (E_RNA) where: Base-Base interactions energy: -440.685 where: short stacking energy: -165.829 Base-Backbone interact. energy: -0.006 local terms energy: -165.372123 where: bonds (distance) C4'-P energy: -26.054 bonds (distance) P-C4' energy: -32.116 flat angles C4'-P-C4' energy: -32.780 flat angles P-C4'-P energy: -24.587 tors. eta vs tors. theta energy: -49.835 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: 3 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -602.440582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.440582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.659706 (E_RNA) where: Base-Base interactions energy: -430.890 where: short stacking energy: -161.637 Base-Backbone interact. energy: -0.003 local terms energy: -171.766723 where: bonds (distance) C4'-P energy: -30.189 bonds (distance) P-C4' energy: -31.450 flat angles C4'-P-C4' energy: -34.405 flat angles P-C4'-P energy: -26.814 tors. eta vs tors. theta energy: -48.909 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: 5 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -583.867944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.867944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.070027 (E_RNA) where: Base-Base interactions energy: -431.138 where: short stacking energy: -162.576 Base-Backbone interact. energy: 0.150 local terms energy: -153.082245 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -22.878 flat angles C4'-P-C4' energy: -30.051 flat angles P-C4'-P energy: -26.927 tors. eta vs tors. theta energy: -47.926 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -539.383646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.383646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.955363 (E_RNA) where: Base-Base interactions energy: -405.446 where: short stacking energy: -148.033 Base-Backbone interact. energy: 0.690 local terms energy: -135.200113 where: bonds (distance) C4'-P energy: -20.654 bonds (distance) P-C4' energy: -25.758 flat angles C4'-P-C4' energy: -24.710 flat angles P-C4'-P energy: -22.765 tors. eta vs tors. theta energy: -41.314 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -567.253406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.253406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.747860 (E_RNA) where: Base-Base interactions energy: -420.759 where: short stacking energy: -159.072 Base-Backbone interact. energy: -0.005 local terms energy: -146.983674 where: bonds (distance) C4'-P energy: -27.911 bonds (distance) P-C4' energy: -28.279 flat angles C4'-P-C4' energy: -23.747 flat angles P-C4'-P energy: -19.766 tors. eta vs tors. theta energy: -47.281 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -573.060373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.060373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.416291 (E_RNA) where: Base-Base interactions energy: -416.233 where: short stacking energy: -156.199 Base-Backbone interact. energy: -0.001 local terms energy: -157.182164 where: bonds (distance) C4'-P energy: -26.383 bonds (distance) P-C4' energy: -27.057 flat angles C4'-P-C4' energy: -30.596 flat angles P-C4'-P energy: -24.507 tors. eta vs tors. theta energy: -48.639 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: 7, replica: 9 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -518.372190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.372190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.871611 (E_RNA) where: Base-Base interactions energy: -388.837 where: short stacking energy: -142.449 Base-Backbone interact. energy: 2.852 local terms energy: -135.886286 where: bonds (distance) C4'-P energy: -13.337 bonds (distance) P-C4' energy: -30.279 flat angles C4'-P-C4' energy: -32.118 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -38.248 Dist. restrs. and SS energy: 3.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -555.563016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.563016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.127524 (E_RNA) where: Base-Base interactions energy: -421.635 where: short stacking energy: -154.817 Base-Backbone interact. energy: -0.018 local terms energy: -134.474601 where: bonds (distance) C4'-P energy: -14.600 bonds (distance) P-C4' energy: -26.351 flat angles C4'-P-C4' energy: -30.658 flat angles P-C4'-P energy: -14.128 tors. eta vs tors. theta energy: -48.737 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -492.942501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.942501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.947098 (E_RNA) where: Base-Base interactions energy: -368.440 where: short stacking energy: -135.934 Base-Backbone interact. energy: -0.296 local terms energy: -126.210805 where: bonds (distance) C4'-P energy: -16.761 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -26.502 flat angles P-C4'-P energy: -19.447 tors. eta vs tors. theta energy: -37.254 Dist. restrs. and SS energy: 2.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -433.287487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.287487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.141056 (E_RNA) where: Base-Base interactions energy: -327.855 where: short stacking energy: -122.036 Base-Backbone interact. energy: -0.395 local terms energy: -119.891033 where: bonds (distance) C4'-P energy: -27.430 bonds (distance) P-C4' energy: -19.529 flat angles C4'-P-C4' energy: -28.152 flat angles P-C4'-P energy: -10.940 tors. eta vs tors. theta energy: -33.840 Dist. restrs. and SS energy: 14.854 (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: 2 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -602.006453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.006453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.274613 (E_RNA) where: Base-Base interactions energy: -443.580 where: short stacking energy: -172.703 Base-Backbone interact. energy: -0.130 local terms energy: -158.564737 where: bonds (distance) C4'-P energy: -25.520 bonds (distance) P-C4' energy: -29.127 flat angles C4'-P-C4' energy: -33.469 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -47.152 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: 3 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -596.864006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.864006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.967852 (E_RNA) where: Base-Base interactions energy: -434.828 where: short stacking energy: -166.098 Base-Backbone interact. energy: -0.001 local terms energy: -162.139703 where: bonds (distance) C4'-P energy: -30.613 bonds (distance) P-C4' energy: -28.081 flat angles C4'-P-C4' energy: -29.052 flat angles P-C4'-P energy: -25.478 tors. eta vs tors. theta energy: -48.916 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -588.451009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.451009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.647995 (E_RNA) where: Base-Base interactions energy: -435.687 where: short stacking energy: -164.707 Base-Backbone interact. energy: -0.126 local terms energy: -152.835627 where: bonds (distance) C4'-P energy: -28.902 bonds (distance) P-C4' energy: -19.343 flat angles C4'-P-C4' energy: -30.435 flat angles P-C4'-P energy: -23.872 tors. eta vs tors. theta energy: -50.284 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: 455 Temperature: 1.050000 Total energy: -577.557816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.557816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.799666 (E_RNA) where: Base-Base interactions energy: -435.003 where: short stacking energy: -167.489 Base-Backbone interact. energy: -0.004 local terms energy: -142.792615 where: bonds (distance) C4'-P energy: -22.780 bonds (distance) P-C4' energy: -17.250 flat angles C4'-P-C4' energy: -28.722 flat angles P-C4'-P energy: -25.181 tors. eta vs tors. theta energy: -48.860 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: 1 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -540.797769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.797769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.827651 (E_RNA) where: Base-Base interactions energy: -406.508 where: short stacking energy: -148.498 Base-Backbone interact. energy: -1.117 local terms energy: -139.202620 where: bonds (distance) C4'-P energy: -20.952 bonds (distance) P-C4' energy: -28.776 flat angles C4'-P-C4' energy: -27.591 flat angles P-C4'-P energy: -21.331 tors. eta vs tors. theta energy: -40.552 Dist. restrs. and SS energy: 6.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -574.854557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.854557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.661463 (E_RNA) where: Base-Base interactions energy: -421.370 where: short stacking energy: -159.693 Base-Backbone interact. energy: -0.002 local terms energy: -154.289464 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -27.337 flat angles C4'-P-C4' energy: -30.255 flat angles P-C4'-P energy: -20.653 tors. eta vs tors. theta energy: -51.283 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -511.645543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.645543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.959618 (E_RNA) where: Base-Base interactions energy: -366.903 where: short stacking energy: -134.366 Base-Backbone interact. energy: 3.675 local terms energy: -149.732046 where: bonds (distance) C4'-P energy: -28.839 bonds (distance) P-C4' energy: -29.030 flat angles C4'-P-C4' energy: -33.044 flat angles P-C4'-P energy: -20.699 tors. eta vs tors. theta energy: -38.121 Dist. restrs. and SS energy: 1.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -560.242377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.242377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.390104 (E_RNA) where: Base-Base interactions energy: -407.576 where: short stacking energy: -155.065 Base-Backbone interact. energy: -0.004 local terms energy: -152.810010 where: bonds (distance) C4'-P energy: -27.509 bonds (distance) P-C4' energy: -24.078 flat angles C4'-P-C4' energy: -30.058 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -49.268 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: 7 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -485.495701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.495701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.000671 (E_RNA) where: Base-Base interactions energy: -361.278 where: short stacking energy: -134.063 Base-Backbone interact. energy: -0.761 local terms energy: -124.961382 where: bonds (distance) C4'-P energy: -20.724 bonds (distance) P-C4' energy: -19.237 flat angles C4'-P-C4' energy: -26.616 flat angles P-C4'-P energy: -18.428 tors. eta vs tors. theta energy: -39.956 Dist. restrs. and SS energy: 1.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -461.208951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.208951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.845703 (E_RNA) where: Base-Base interactions energy: -338.874 where: short stacking energy: -127.932 Base-Backbone interact. energy: -0.166 local terms energy: -132.805323 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -27.693 flat angles C4'-P-C4' energy: -29.337 flat angles P-C4'-P energy: -14.504 tors. eta vs tors. theta energy: -39.256 Dist. restrs. and SS energy: 10.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -612.096699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.096699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.162471 (E_RNA) where: Base-Base interactions energy: -440.904 where: short stacking energy: -169.899 Base-Backbone interact. energy: -0.002 local terms energy: -171.256108 where: bonds (distance) C4'-P energy: -30.603 bonds (distance) P-C4' energy: -30.352 flat angles C4'-P-C4' energy: -35.039 flat angles P-C4'-P energy: -23.766 tors. eta vs tors. theta energy: -51.496 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: 2 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -597.394297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.394297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.562226 (E_RNA) where: Base-Base interactions energy: -432.475 where: short stacking energy: -163.294 Base-Backbone interact. energy: -0.010 local terms energy: -165.077006 where: bonds (distance) C4'-P energy: -29.977 bonds (distance) P-C4' energy: -27.381 flat angles C4'-P-C4' energy: -33.591 flat angles P-C4'-P energy: -24.168 tors. eta vs tors. theta energy: -49.960 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: 4 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -586.386549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.386549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.657308 (E_RNA) where: Base-Base interactions energy: -430.773 where: short stacking energy: -165.010 Base-Backbone interact. energy: -0.001 local terms energy: -155.882901 where: bonds (distance) C4'-P energy: -18.047 bonds (distance) P-C4' energy: -29.412 flat angles C4'-P-C4' energy: -34.948 flat angles P-C4'-P energy: -22.925 tors. eta vs tors. theta energy: -50.551 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: 5 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -585.348859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.348859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.557721 (E_RNA) where: Base-Base interactions energy: -424.254 where: short stacking energy: -161.192 Base-Backbone interact. energy: -0.014 local terms energy: -162.225043 where: bonds (distance) C4'-P energy: -29.394 bonds (distance) P-C4' energy: -26.598 flat angles C4'-P-C4' energy: -34.438 flat angles P-C4'-P energy: -19.753 tors. eta vs tors. theta energy: -52.042 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.935 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -576.849419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.849419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.337500 (E_RNA) where: Base-Base interactions energy: -423.094 where: short stacking energy: -157.122 Base-Backbone interact. energy: -0.001 local terms energy: -154.243349 where: bonds (distance) C4'-P energy: -24.134 bonds (distance) P-C4' energy: -29.716 flat angles C4'-P-C4' energy: -28.301 flat angles P-C4'-P energy: -26.100 tors. eta vs tors. theta energy: -45.993 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -536.906476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.906476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.176007 (E_RNA) where: Base-Base interactions energy: -392.291 where: short stacking energy: -142.553 Base-Backbone interact. energy: 0.157 local terms energy: -147.041713 where: bonds (distance) C4'-P energy: -25.545 bonds (distance) P-C4' energy: -25.291 flat angles C4'-P-C4' energy: -30.801 flat angles P-C4'-P energy: -24.273 tors. eta vs tors. theta energy: -41.132 Dist. restrs. and SS energy: 2.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -564.873711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.873711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.621774 (E_RNA) where: Base-Base interactions energy: -414.921 where: short stacking energy: -158.162 Base-Backbone interact. energy: -0.706 local terms energy: -149.994622 where: bonds (distance) C4'-P energy: -22.361 bonds (distance) P-C4' energy: -28.234 flat angles C4'-P-C4' energy: -30.748 flat angles P-C4'-P energy: -20.453 tors. eta vs tors. theta energy: -48.199 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -502.238430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.238430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.523435 (E_RNA) where: Base-Base interactions energy: -378.171 where: short stacking energy: -143.598 Base-Backbone interact. energy: 0.100 local terms energy: -129.040583 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -24.786 flat angles C4'-P-C4' energy: -29.153 flat angles P-C4'-P energy: -13.354 tors. eta vs tors. theta energy: -36.768 Dist. restrs. and SS energy: 2.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.589 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -469.606183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.606183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.819558 (E_RNA) where: Base-Base interactions energy: -343.609 where: short stacking energy: -128.180 Base-Backbone interact. energy: 0.017 local terms energy: -130.227001 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -18.609 flat angles C4'-P-C4' energy: -29.922 flat angles P-C4'-P energy: -20.849 tors. eta vs tors. theta energy: -36.627 Dist. restrs. and SS energy: 4.213 (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: 456 Temperature: 1.350000 Total energy: -481.106564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.106564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.991258 (E_RNA) where: Base-Base interactions energy: -359.458 where: short stacking energy: -126.554 Base-Backbone interact. energy: -0.333 local terms energy: -122.199696 where: bonds (distance) C4'-P energy: -20.131 bonds (distance) P-C4' energy: -26.437 flat angles C4'-P-C4' energy: -28.562 flat angles P-C4'-P energy: -13.141 tors. eta vs tors. theta energy: -33.928 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -600.596185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.596185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.838930 (E_RNA) where: Base-Base interactions energy: -440.247 where: short stacking energy: -167.535 Base-Backbone interact. energy: -0.082 local terms energy: -160.509764 where: bonds (distance) C4'-P energy: -31.066 bonds (distance) P-C4' energy: -27.419 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -20.739 tors. eta vs tors. theta energy: -50.429 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: 4 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -592.349526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.349526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.437174 (E_RNA) where: Base-Base interactions energy: -432.523 where: short stacking energy: -164.484 Base-Backbone interact. energy: -0.412 local terms energy: -159.501527 where: bonds (distance) C4'-P energy: -29.251 bonds (distance) P-C4' energy: -25.832 flat angles C4'-P-C4' energy: -32.622 flat angles P-C4'-P energy: -23.715 tors. eta vs tors. theta energy: -48.082 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: 2 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -583.453171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.453171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.744141 (E_RNA) where: Base-Base interactions energy: -431.715 where: short stacking energy: -164.797 Base-Backbone interact. energy: -0.004 local terms energy: -152.024688 where: bonds (distance) C4'-P energy: -23.405 bonds (distance) P-C4' energy: -29.737 flat angles C4'-P-C4' energy: -28.253 flat angles P-C4'-P energy: -19.425 tors. eta vs tors. theta energy: -51.205 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -581.065277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.065277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.330844 (E_RNA) where: Base-Base interactions energy: -419.627 where: short stacking energy: -157.556 Base-Backbone interact. energy: -0.001 local terms energy: -161.702547 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -29.051 flat angles C4'-P-C4' energy: -31.868 flat angles P-C4'-P energy: -24.789 tors. eta vs tors. theta energy: -51.607 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: 8 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -577.617076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.617076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.941296 (E_RNA) where: Base-Base interactions energy: -421.084 where: short stacking energy: -162.070 Base-Backbone interact. energy: -0.157 local terms energy: -156.700688 where: bonds (distance) C4'-P energy: -27.030 bonds (distance) P-C4' energy: -28.077 flat angles C4'-P-C4' energy: -30.563 flat angles P-C4'-P energy: -22.818 tors. eta vs tors. theta energy: -48.212 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -566.136384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.136384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.486462 (E_RNA) where: Base-Base interactions energy: -427.818 where: short stacking energy: -161.775 Base-Backbone interact. energy: -0.708 local terms energy: -137.959966 where: bonds (distance) C4'-P energy: -16.752 bonds (distance) P-C4' energy: -23.396 flat angles C4'-P-C4' energy: -27.047 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -48.928 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: 1 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -524.303146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.303146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.865156 (E_RNA) where: Base-Base interactions energy: -396.645 where: short stacking energy: -146.452 Base-Backbone interact. energy: -0.138 local terms energy: -129.082394 where: bonds (distance) C4'-P energy: -15.635 bonds (distance) P-C4' energy: -23.135 flat angles C4'-P-C4' energy: -29.198 flat angles P-C4'-P energy: -19.915 tors. eta vs tors. theta energy: -41.199 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: 8, replica: 6 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -482.637369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.637369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.266424 (E_RNA) where: Base-Base interactions energy: -368.920 where: short stacking energy: -147.361 Base-Backbone interact. energy: 1.135 local terms energy: -118.480978 where: bonds (distance) C4'-P energy: -18.891 bonds (distance) P-C4' energy: -27.597 flat angles C4'-P-C4' energy: -22.202 flat angles P-C4'-P energy: -17.622 tors. eta vs tors. theta energy: -32.169 Dist. restrs. and SS energy: 3.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -491.407094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.407094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.620404 (E_RNA) where: Base-Base interactions energy: -360.881 where: short stacking energy: -133.636 Base-Backbone interact. energy: -0.684 local terms energy: -137.637076 where: bonds (distance) C4'-P energy: -20.669 bonds (distance) P-C4' energy: -30.577 flat angles C4'-P-C4' energy: -30.732 flat angles P-C4'-P energy: -16.325 tors. eta vs tors. theta energy: -39.334 Dist. restrs. and SS energy: 7.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.582 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -481.959313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.959313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.134073 (E_RNA) where: Base-Base interactions energy: -359.384 where: short stacking energy: -126.686 Base-Backbone interact. energy: -0.611 local terms energy: -123.138625 where: bonds (distance) C4'-P energy: -20.212 bonds (distance) P-C4' energy: -20.777 flat angles C4'-P-C4' energy: -24.322 flat angles P-C4'-P energy: -23.672 tors. eta vs tors. theta energy: -34.155 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -598.825667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.825667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.157634 (E_RNA) where: Base-Base interactions energy: -430.550 where: short stacking energy: -162.568 Base-Backbone interact. energy: -0.000 local terms energy: -168.606795 where: bonds (distance) C4'-P energy: -29.733 bonds (distance) P-C4' energy: -32.460 flat angles C4'-P-C4' energy: -31.865 flat angles P-C4'-P energy: -25.115 tors. eta vs tors. theta energy: -49.434 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -595.263115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.263115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.422236 (E_RNA) where: Base-Base interactions energy: -434.577 where: short stacking energy: -162.821 Base-Backbone interact. energy: -0.045 local terms energy: -160.800371 where: bonds (distance) C4'-P energy: -25.090 bonds (distance) P-C4' energy: -28.472 flat angles C4'-P-C4' energy: -34.158 flat angles P-C4'-P energy: -23.747 tors. eta vs tors. theta energy: -49.333 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: 2 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -584.338088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.338088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.853349 (E_RNA) where: Base-Base interactions energy: -429.973 where: short stacking energy: -165.026 Base-Backbone interact. energy: -0.218 local terms energy: -154.661820 where: bonds (distance) C4'-P energy: -23.827 bonds (distance) P-C4' energy: -18.528 flat angles C4'-P-C4' energy: -32.639 flat angles P-C4'-P energy: -30.451 tors. eta vs tors. theta energy: -49.217 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: 4, replica: 5 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -588.669108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.669108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.817338 (E_RNA) where: Base-Base interactions energy: -418.211 where: short stacking energy: -158.245 Base-Backbone interact. energy: -0.001 local terms energy: -170.606046 where: bonds (distance) C4'-P energy: -33.608 bonds (distance) P-C4' energy: -34.233 flat angles C4'-P-C4' energy: -32.136 flat angles P-C4'-P energy: -20.446 tors. eta vs tors. theta energy: -50.184 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -574.208778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.208778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.686066 (E_RNA) where: Base-Base interactions energy: -413.662 where: short stacking energy: -160.724 Base-Backbone interact. energy: -0.000 local terms energy: -162.400594 where: bonds (distance) C4'-P energy: -24.472 bonds (distance) P-C4' energy: -32.094 flat angles C4'-P-C4' energy: -30.684 flat angles P-C4'-P energy: -26.192 tors. eta vs tors. theta energy: -48.958 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.377 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -580.804885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.804885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.126780 (E_RNA) where: Base-Base interactions energy: -420.985 where: short stacking energy: -155.836 Base-Backbone interact. energy: -0.005 local terms energy: -160.136241 where: bonds (distance) C4'-P energy: -24.731 bonds (distance) P-C4' energy: -31.045 flat angles C4'-P-C4' energy: -28.028 flat angles P-C4'-P energy: -28.135 tors. eta vs tors. theta energy: -48.198 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: 7, replica: 1 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -524.652833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.652833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.217683 (E_RNA) where: Base-Base interactions energy: -394.780 where: short stacking energy: -144.701 Base-Backbone interact. energy: 1.962 local terms energy: -133.399986 where: bonds (distance) C4'-P energy: -26.162 bonds (distance) P-C4' energy: -19.510 flat angles C4'-P-C4' energy: -27.962 flat angles P-C4'-P energy: -20.639 tors. eta vs tors. theta energy: -39.128 Dist. restrs. and SS energy: 1.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -485.648155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.648155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.725012 (E_RNA) where: Base-Base interactions energy: -372.024 where: short stacking energy: -140.999 Base-Backbone interact. energy: -1.465 local terms energy: -117.236314 where: bonds (distance) C4'-P energy: -13.273 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -28.007 flat angles P-C4'-P energy: -16.295 tors. eta vs tors. theta energy: -36.130 Dist. restrs. and SS energy: 5.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -478.992798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.992798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.855065 (E_RNA) where: Base-Base interactions energy: -342.916 where: short stacking energy: -130.868 Base-Backbone interact. energy: -0.081 local terms energy: -140.858440 where: bonds (distance) C4'-P energy: -29.352 bonds (distance) P-C4' energy: -26.142 flat angles C4'-P-C4' energy: -32.389 flat angles P-C4'-P energy: -16.441 tors. eta vs tors. theta energy: -36.535 Dist. restrs. and SS energy: 4.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -485.600125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.600125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.366663 (E_RNA) where: Base-Base interactions energy: -354.805 where: short stacking energy: -129.860 Base-Backbone interact. energy: -0.026 local terms energy: -134.206455 where: bonds (distance) C4'-P energy: -21.574 bonds (distance) P-C4' energy: -24.591 flat angles C4'-P-C4' energy: -32.003 flat angles P-C4'-P energy: -17.192 tors. eta vs tors. theta energy: -38.848 Dist. restrs. and SS energy: 2.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.671 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -604.796239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.796239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.956190 (E_RNA) where: Base-Base interactions energy: -442.326 where: short stacking energy: -170.741 Base-Backbone interact. energy: -0.000 local terms energy: -162.629951 where: bonds (distance) C4'-P energy: -25.384 bonds (distance) P-C4' energy: -30.763 flat angles C4'-P-C4' energy: -32.702 flat angles P-C4'-P energy: -25.410 tors. eta vs tors. theta energy: -48.371 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -605.259264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.259264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.393256 (E_RNA) where: Base-Base interactions energy: -442.589 where: short stacking energy: -165.293 Base-Backbone interact. energy: -0.227 local terms energy: -162.577408 where: bonds (distance) C4'-P energy: -31.278 bonds (distance) P-C4' energy: -28.962 flat angles C4'-P-C4' energy: -29.842 flat angles P-C4'-P energy: -20.538 tors. eta vs tors. theta energy: -51.958 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: 3 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -590.201300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.201300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.387559 (E_RNA) where: Base-Base interactions energy: -438.704 where: short stacking energy: -169.250 Base-Backbone interact. energy: -0.002 local terms energy: -151.681850 where: bonds (distance) C4'-P energy: -22.132 bonds (distance) P-C4' energy: -27.627 flat angles C4'-P-C4' energy: -25.663 flat angles P-C4'-P energy: -26.593 tors. eta vs tors. theta energy: -49.667 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -586.392069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.392069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.535450 (E_RNA) where: Base-Base interactions energy: -428.525 where: short stacking energy: -163.652 Base-Backbone interact. energy: -0.006 local terms energy: -158.004980 where: bonds (distance) C4'-P energy: -22.151 bonds (distance) P-C4' energy: -26.825 flat angles C4'-P-C4' energy: -32.622 flat angles P-C4'-P energy: -24.490 tors. eta vs tors. theta energy: -51.917 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: 10 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -576.913654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.913654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.116718 (E_RNA) where: Base-Base interactions energy: -428.878 where: short stacking energy: -165.867 Base-Backbone interact. energy: -0.042 local terms energy: -148.197057 where: bonds (distance) C4'-P energy: -18.176 bonds (distance) P-C4' energy: -28.484 flat angles C4'-P-C4' energy: -30.990 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -47.933 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -567.916002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.916002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.633257 (E_RNA) where: Base-Base interactions energy: -410.385 where: short stacking energy: -153.031 Base-Backbone interact. energy: -0.009 local terms energy: -158.260701 where: bonds (distance) C4'-P energy: -20.885 bonds (distance) P-C4' energy: -31.515 flat angles C4'-P-C4' energy: -33.936 flat angles P-C4'-P energy: -21.618 tors. eta vs tors. theta energy: -50.307 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -529.742605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.742605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.081312 (E_RNA) where: Base-Base interactions energy: -385.042 where: short stacking energy: -139.704 Base-Backbone interact. energy: -0.251 local terms energy: -145.788228 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -29.698 flat angles C4'-P-C4' energy: -33.368 flat angles P-C4'-P energy: -18.974 tors. eta vs tors. theta energy: -39.450 Dist. restrs. and SS energy: 1.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -477.647450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.647450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.268920 (E_RNA) where: Base-Base interactions energy: -359.775 where: short stacking energy: -131.368 Base-Backbone interact. energy: 1.681 local terms energy: -127.175412 where: bonds (distance) C4'-P energy: -26.353 bonds (distance) P-C4' energy: -24.459 flat angles C4'-P-C4' energy: -27.829 flat angles P-C4'-P energy: -13.490 tors. eta vs tors. theta energy: -35.045 Dist. restrs. and SS energy: 7.621 (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: 7 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -485.663035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.663035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.235151 (E_RNA) where: Base-Base interactions energy: -364.536 where: short stacking energy: -130.964 Base-Backbone interact. energy: -0.962 local terms energy: -121.736710 where: bonds (distance) C4'-P energy: -25.844 bonds (distance) P-C4' energy: -25.084 flat angles C4'-P-C4' energy: -21.034 flat angles P-C4'-P energy: -18.226 tors. eta vs tors. theta energy: -31.549 Dist. restrs. and SS energy: 1.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -497.171341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.171341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.616674 (E_RNA) where: Base-Base interactions energy: -360.777 where: short stacking energy: -137.599 Base-Backbone interact. energy: -0.726 local terms energy: -139.580092 where: bonds (distance) C4'-P energy: -26.337 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -19.246 tors. eta vs tors. theta energy: -37.478 Dist. restrs. and SS energy: 3.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.466 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -606.208943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.208943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.459438 (E_RNA) where: Base-Base interactions energy: -431.073 where: short stacking energy: -163.263 Base-Backbone interact. energy: -0.003 local terms energy: -175.383826 where: bonds (distance) C4'-P energy: -28.303 bonds (distance) P-C4' energy: -32.686 flat angles C4'-P-C4' energy: -37.447 flat angles P-C4'-P energy: -25.977 tors. eta vs tors. theta energy: -50.971 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: 4 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -598.948419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.948419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.327646 (E_RNA) where: Base-Base interactions energy: -436.651 where: short stacking energy: -169.563 Base-Backbone interact. energy: -0.001 local terms energy: -162.674878 where: bonds (distance) C4'-P energy: -32.671 bonds (distance) P-C4' energy: -30.282 flat angles C4'-P-C4' energy: -27.302 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -49.713 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: 5 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -587.819097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.819097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.075324 (E_RNA) where: Base-Base interactions energy: -428.268 where: short stacking energy: -164.669 Base-Backbone interact. energy: -0.001 local terms energy: -159.807199 where: bonds (distance) C4'-P energy: -26.014 bonds (distance) P-C4' energy: -25.639 flat angles C4'-P-C4' energy: -33.674 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: -50.457 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -584.286686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.286686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.109014 (E_RNA) where: Base-Base interactions energy: -428.547 where: short stacking energy: -160.958 Base-Backbone interact. energy: -0.001 local terms energy: -156.561550 where: bonds (distance) C4'-P energy: -27.408 bonds (distance) P-C4' energy: -24.093 flat angles C4'-P-C4' energy: -31.641 flat angles P-C4'-P energy: -25.368 tors. eta vs tors. theta energy: -48.051 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -584.842991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.842991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.339543 (E_RNA) where: Base-Base interactions energy: -420.535 where: short stacking energy: -163.513 Base-Backbone interact. energy: -0.001 local terms energy: -165.079057 where: bonds (distance) C4'-P energy: -24.001 bonds (distance) P-C4' energy: -33.036 flat angles C4'-P-C4' energy: -32.137 flat angles P-C4'-P energy: -24.469 tors. eta vs tors. theta energy: -51.437 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -572.947018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.947018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.181914 (E_RNA) where: Base-Base interactions energy: -424.817 where: short stacking energy: -163.345 Base-Backbone interact. energy: -0.633 local terms energy: -147.732176 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -16.275 flat angles C4'-P-C4' energy: -33.529 flat angles P-C4'-P energy: -20.743 tors. eta vs tors. theta energy: -52.892 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: 6 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -474.005577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.005577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.365726 (E_RNA) where: Base-Base interactions energy: -358.424 where: short stacking energy: -138.014 Base-Backbone interact. energy: -0.448 local terms energy: -123.493327 where: bonds (distance) C4'-P energy: -19.393 bonds (distance) P-C4' energy: -29.112 flat angles C4'-P-C4' energy: -22.956 flat angles P-C4'-P energy: -16.358 tors. eta vs tors. theta energy: -35.674 Dist. restrs. and SS energy: 8.360 (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: 1 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -511.823111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.823111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.597918 (E_RNA) where: Base-Base interactions energy: -397.612 where: short stacking energy: -147.200 Base-Backbone interact. energy: -0.706 local terms energy: -116.070895 where: bonds (distance) C4'-P energy: -18.436 bonds (distance) P-C4' energy: -21.287 flat angles C4'-P-C4' energy: -24.087 flat angles P-C4'-P energy: -15.758 tors. eta vs tors. theta energy: -36.503 Dist. restrs. and SS energy: 1.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.791 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -483.476656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.476656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.142655 (E_RNA) where: Base-Base interactions energy: -360.278 where: short stacking energy: -131.827 Base-Backbone interact. energy: 1.728 local terms energy: -129.698867 where: bonds (distance) C4'-P energy: -19.383 bonds (distance) P-C4' energy: -23.969 flat angles C4'-P-C4' energy: -31.151 flat angles P-C4'-P energy: -17.247 tors. eta vs tors. theta energy: -37.949 Dist. restrs. and SS energy: 3.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.107 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -471.364289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.364289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.053003 (E_RNA) where: Base-Base interactions energy: -354.415 where: short stacking energy: -132.564 Base-Backbone interact. energy: 1.823 local terms energy: -123.460999 where: bonds (distance) C4'-P energy: -20.407 bonds (distance) P-C4' energy: -24.301 flat angles C4'-P-C4' energy: -21.314 flat angles P-C4'-P energy: -24.444 tors. eta vs tors. theta energy: -32.995 Dist. restrs. and SS energy: 4.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -602.370907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.370907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.749101 (E_RNA) where: Base-Base interactions energy: -431.331 where: short stacking energy: -163.015 Base-Backbone interact. energy: -0.006 local terms energy: -171.411470 where: bonds (distance) C4'-P energy: -30.030 bonds (distance) P-C4' energy: -30.333 flat angles C4'-P-C4' energy: -34.180 flat angles P-C4'-P energy: -26.344 tors. eta vs tors. theta energy: -50.524 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -592.611337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.611337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.088889 (E_RNA) where: Base-Base interactions energy: -422.062 where: short stacking energy: -159.248 Base-Backbone interact. energy: -0.002 local terms energy: -171.024390 where: bonds (distance) C4'-P energy: -31.893 bonds (distance) P-C4' energy: -29.109 flat angles C4'-P-C4' energy: -34.747 flat angles P-C4'-P energy: -24.499 tors. eta vs tors. theta energy: -50.777 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: 4 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -595.733892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.733892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.412120 (E_RNA) where: Base-Base interactions energy: -432.208 where: short stacking energy: -164.580 Base-Backbone interact. energy: -0.000 local terms energy: -164.204086 where: bonds (distance) C4'-P energy: -29.737 bonds (distance) P-C4' energy: -27.682 flat angles C4'-P-C4' energy: -30.643 flat angles P-C4'-P energy: -25.573 tors. eta vs tors. theta energy: -50.568 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -587.353158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.353158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.528617 (E_RNA) where: Base-Base interactions energy: -422.276 where: short stacking energy: -165.906 Base-Backbone interact. energy: -0.000 local terms energy: -165.830511 where: bonds (distance) C4'-P energy: -28.264 bonds (distance) P-C4' energy: -28.594 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -26.663 tors. eta vs tors. theta energy: -51.153 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.578 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -584.981725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.981725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.782235 (E_RNA) where: Base-Base interactions energy: -423.465 where: short stacking energy: -162.167 Base-Backbone interact. energy: -0.001 local terms energy: -162.316711 where: bonds (distance) C4'-P energy: -22.430 bonds (distance) P-C4' energy: -27.224 flat angles C4'-P-C4' energy: -34.939 flat angles P-C4'-P energy: -27.296 tors. eta vs tors. theta energy: -50.428 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -568.322666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.322666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.726091 (E_RNA) where: Base-Base interactions energy: -409.799 where: short stacking energy: -158.337 Base-Backbone interact. energy: -0.000 local terms energy: -158.926925 where: bonds (distance) C4'-P energy: -30.085 bonds (distance) P-C4' energy: -29.523 flat angles C4'-P-C4' energy: -28.090 flat angles P-C4'-P energy: -20.931 tors. eta vs tors. theta energy: -50.298 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -497.085476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.085476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.255534 (E_RNA) where: Base-Base interactions energy: -378.063 where: short stacking energy: -142.083 Base-Backbone interact. energy: 1.458 local terms energy: -125.650296 where: bonds (distance) C4'-P energy: -15.405 bonds (distance) P-C4' energy: -25.291 flat angles C4'-P-C4' energy: -28.480 flat angles P-C4'-P energy: -17.994 tors. eta vs tors. theta energy: -38.480 Dist. restrs. and SS energy: 5.170 (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: 9 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -487.048295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.048295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.175712 (E_RNA) where: Base-Base interactions energy: -367.097 where: short stacking energy: -131.642 Base-Backbone interact. energy: -0.353 local terms energy: -126.616975 where: bonds (distance) C4'-P energy: -17.710 bonds (distance) P-C4' energy: -22.841 flat angles C4'-P-C4' energy: -27.534 flat angles P-C4'-P energy: -21.882 tors. eta vs tors. theta energy: -36.650 Dist. restrs. and SS energy: 3.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.891 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -495.544547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.544547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.272930 (E_RNA) where: Base-Base interactions energy: -371.919 where: short stacking energy: -128.876 Base-Backbone interact. energy: 0.856 local terms energy: -125.209949 where: bonds (distance) C4'-P energy: -22.986 bonds (distance) P-C4' energy: -26.592 flat angles C4'-P-C4' energy: -17.402 flat angles P-C4'-P energy: -20.881 tors. eta vs tors. theta energy: -37.348 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -474.532620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.532620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.948864 (E_RNA) where: Base-Base interactions energy: -357.875 where: short stacking energy: -124.153 Base-Backbone interact. energy: -0.308 local terms energy: -118.765852 where: bonds (distance) C4'-P energy: -10.649 bonds (distance) P-C4' energy: -28.431 flat angles C4'-P-C4' energy: -24.753 flat angles P-C4'-P energy: -18.446 tors. eta vs tors. theta energy: -36.487 Dist. restrs. and SS energy: 2.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -597.997410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.997410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.049390 (E_RNA) where: Base-Base interactions energy: -442.503 where: short stacking energy: -171.524 Base-Backbone interact. energy: -0.034 local terms energy: -155.512331 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -24.898 flat angles C4'-P-C4' energy: -31.360 flat angles P-C4'-P energy: -21.973 tors. eta vs tors. theta energy: -50.091 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -591.443994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.443994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.789002 (E_RNA) where: Base-Base interactions energy: -427.700 where: short stacking energy: -161.525 Base-Backbone interact. energy: -0.009 local terms energy: -164.079722 where: bonds (distance) C4'-P energy: -27.852 bonds (distance) P-C4' energy: -23.672 flat angles C4'-P-C4' energy: -33.752 flat angles P-C4'-P energy: -27.113 tors. eta vs tors. theta energy: -51.691 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -590.992188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.992188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.139049 (E_RNA) where: Base-Base interactions energy: -428.105 where: short stacking energy: -161.098 Base-Backbone interact. energy: -0.000 local terms energy: -163.751921 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -32.809 flat angles C4'-P-C4' energy: -36.120 flat angles P-C4'-P energy: -20.208 tors. eta vs tors. theta energy: -50.827 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.718 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -582.739520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.739520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.109292 (E_RNA) where: Base-Base interactions energy: -425.169 where: short stacking energy: -161.223 Base-Backbone interact. energy: -0.575 local terms energy: -157.365405 where: bonds (distance) C4'-P energy: -20.509 bonds (distance) P-C4' energy: -32.486 flat angles C4'-P-C4' energy: -32.023 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -51.230 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -576.580319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.580319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.711276 (E_RNA) where: Base-Base interactions energy: -431.371 where: short stacking energy: -158.492 Base-Backbone interact. energy: -0.078 local terms energy: -145.262936 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -21.450 flat angles C4'-P-C4' energy: -30.655 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -48.635 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -573.869300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.869300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.175516 (E_RNA) where: Base-Base interactions energy: -422.575 where: short stacking energy: -160.600 Base-Backbone interact. energy: -0.001 local terms energy: -151.599803 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -25.118 flat angles C4'-P-C4' energy: -31.415 flat angles P-C4'-P energy: -21.179 tors. eta vs tors. theta energy: -49.211 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -499.057797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.057797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.939584 (E_RNA) where: Base-Base interactions energy: -362.998 where: short stacking energy: -134.727 Base-Backbone interact. energy: -0.171 local terms energy: -141.217769 where: bonds (distance) C4'-P energy: -28.666 bonds (distance) P-C4' energy: -24.730 flat angles C4'-P-C4' energy: -29.096 flat angles P-C4'-P energy: -21.126 tors. eta vs tors. theta energy: -37.601 Dist. restrs. and SS energy: 2.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.447 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -505.291817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.291817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.091035 (E_RNA) where: Base-Base interactions energy: -384.341 where: short stacking energy: -135.300 Base-Backbone interact. energy: 1.347 local terms energy: -126.097085 where: bonds (distance) C4'-P energy: -25.124 bonds (distance) P-C4' energy: -23.339 flat angles C4'-P-C4' energy: -28.729 flat angles P-C4'-P energy: -11.348 tors. eta vs tors. theta energy: -37.558 Dist. restrs. and SS energy: 3.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -495.074154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.074154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.522469 (E_RNA) where: Base-Base interactions energy: -372.597 where: short stacking energy: -138.305 Base-Backbone interact. energy: -0.135 local terms energy: -124.790490 where: bonds (distance) C4'-P energy: -19.637 bonds (distance) P-C4' energy: -20.832 flat angles C4'-P-C4' energy: -26.366 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -37.738 Dist. restrs. and SS energy: 2.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -495.331904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.331904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.202763 (E_RNA) where: Base-Base interactions energy: -368.275 where: short stacking energy: -135.434 Base-Backbone interact. energy: 0.249 local terms energy: -129.175983 where: bonds (distance) C4'-P energy: -15.916 bonds (distance) P-C4' energy: -25.669 flat angles C4'-P-C4' energy: -24.310 flat angles P-C4'-P energy: -24.461 tors. eta vs tors. theta energy: -38.819 Dist. restrs. and SS energy: 1.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -602.717899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.717899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.987518 (E_RNA) where: Base-Base interactions energy: -449.715 where: short stacking energy: -170.080 Base-Backbone interact. energy: -0.011 local terms energy: -153.262106 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -24.365 flat angles C4'-P-C4' energy: -30.263 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: -48.536 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: 2 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -601.346655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.346655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.479981 (E_RNA) where: Base-Base interactions energy: -438.513 where: short stacking energy: -166.069 Base-Backbone interact. energy: -0.000 local terms energy: -162.967025 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -31.284 flat angles C4'-P-C4' energy: -32.407 flat angles P-C4'-P energy: -24.686 tors. eta vs tors. theta energy: -50.893 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -591.141762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.141762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.638541 (E_RNA) where: Base-Base interactions energy: -427.794 where: short stacking energy: -157.248 Base-Backbone interact. energy: -0.000 local terms energy: -164.642114 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -30.471 flat angles C4'-P-C4' energy: -34.268 flat angles P-C4'-P energy: -22.335 tors. eta vs tors. theta energy: -51.140 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.798 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -583.993606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.993606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.289150 (E_RNA) where: Base-Base interactions energy: -425.897 where: short stacking energy: -161.576 Base-Backbone interact. energy: 0.819 local terms energy: -159.211284 where: bonds (distance) C4'-P energy: -23.524 bonds (distance) P-C4' energy: -31.319 flat angles C4'-P-C4' energy: -31.092 flat angles P-C4'-P energy: -22.835 tors. eta vs tors. theta energy: -50.442 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: 5, replica: 8 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -572.842369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.842369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.260489 (E_RNA) where: Base-Base interactions energy: -417.240 where: short stacking energy: -156.225 Base-Backbone interact. energy: -0.001 local terms energy: -156.019902 where: bonds (distance) C4'-P energy: -29.723 bonds (distance) P-C4' energy: -27.666 flat angles C4'-P-C4' energy: -29.787 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -46.535 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -576.518554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.518554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.168434 (E_RNA) where: Base-Base interactions energy: -427.586 where: short stacking energy: -163.418 Base-Backbone interact. energy: -0.002 local terms energy: -149.579981 where: bonds (distance) C4'-P energy: -21.611 bonds (distance) P-C4' energy: -29.637 flat angles C4'-P-C4' energy: -26.829 flat angles P-C4'-P energy: -21.122 tors. eta vs tors. theta energy: -50.380 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: 7, replica: 9 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -503.107378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.107378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.410725 (E_RNA) where: Base-Base interactions energy: -382.236 where: short stacking energy: -144.073 Base-Backbone interact. energy: 1.228 local terms energy: -127.402972 where: bonds (distance) C4'-P energy: -19.000 bonds (distance) P-C4' energy: -22.460 flat angles C4'-P-C4' energy: -30.042 flat angles P-C4'-P energy: -17.135 tors. eta vs tors. theta energy: -38.766 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: 8, replica: 7 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -507.268444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.268444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.706274 (E_RNA) where: Base-Base interactions energy: -379.880 where: short stacking energy: -134.478 Base-Backbone interact. energy: 0.461 local terms energy: -130.287147 where: bonds (distance) C4'-P energy: -23.181 bonds (distance) P-C4' energy: -28.711 flat angles C4'-P-C4' energy: -25.784 flat angles P-C4'-P energy: -16.944 tors. eta vs tors. theta energy: -35.667 Dist. restrs. and SS energy: 2.438 (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: 6 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -473.822876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.822876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.630650 (E_RNA) where: Base-Base interactions energy: -359.430 where: short stacking energy: -134.510 Base-Backbone interact. energy: 1.997 local terms energy: -120.197238 where: bonds (distance) C4'-P energy: -16.140 bonds (distance) P-C4' energy: -28.983 flat angles C4'-P-C4' energy: -21.144 flat angles P-C4'-P energy: -19.438 tors. eta vs tors. theta energy: -34.493 Dist. restrs. and SS energy: 3.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -488.559936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.559936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.688467 (E_RNA) where: Base-Base interactions energy: -358.076 where: short stacking energy: -135.227 Base-Backbone interact. energy: -0.996 local terms energy: -133.993571 where: bonds (distance) C4'-P energy: -24.399 bonds (distance) P-C4' energy: -26.333 flat angles C4'-P-C4' energy: -24.788 flat angles P-C4'-P energy: -18.367 tors. eta vs tors. theta energy: -40.106 Dist. restrs. and SS energy: 3.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.377 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -609.919033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.919033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.961080 (E_RNA) where: Base-Base interactions energy: -442.255 where: short stacking energy: -170.494 Base-Backbone interact. energy: -0.003 local terms energy: -167.703149 where: bonds (distance) C4'-P energy: -30.703 bonds (distance) P-C4' energy: -27.893 flat angles C4'-P-C4' energy: -31.860 flat angles P-C4'-P energy: -28.287 tors. eta vs tors. theta energy: -48.960 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: 5 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -602.363256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.363256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.677140 (E_RNA) where: Base-Base interactions energy: -435.414 where: short stacking energy: -165.309 Base-Backbone interact. energy: 0.084 local terms energy: -167.346330 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -29.942 flat angles C4'-P-C4' energy: -36.413 flat angles P-C4'-P energy: -25.811 tors. eta vs tors. theta energy: -50.503 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: 464 Temperature: 1.000000 Total energy: -597.859665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.859665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.947565 (E_RNA) where: Base-Base interactions energy: -439.359 where: short stacking energy: -164.092 Base-Backbone interact. energy: -0.123 local terms energy: -158.465865 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -25.008 flat angles C4'-P-C4' energy: -35.603 flat angles P-C4'-P energy: -23.751 tors. eta vs tors. theta energy: -49.566 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: 4, replica: 10 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -580.370384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.370384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.572818 (E_RNA) where: Base-Base interactions energy: -418.529 where: short stacking energy: -161.595 Base-Backbone interact. energy: -0.006 local terms energy: -162.068983 where: bonds (distance) C4'-P energy: -26.494 bonds (distance) P-C4' energy: -28.457 flat angles C4'-P-C4' energy: -32.516 flat angles P-C4'-P energy: -22.531 tors. eta vs tors. theta energy: -52.071 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -575.825097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.825097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.094074 (E_RNA) where: Base-Base interactions energy: -429.619 where: short stacking energy: -164.177 Base-Backbone interact. energy: -0.001 local terms energy: -146.474016 where: bonds (distance) C4'-P energy: -18.184 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -32.865 flat angles P-C4'-P energy: -21.264 tors. eta vs tors. theta energy: -47.959 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: 464 Temperature: 1.150000 Total energy: -563.326606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.326606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.735556 (E_RNA) where: Base-Base interactions energy: -413.927 where: short stacking energy: -160.351 Base-Backbone interact. energy: -0.492 local terms energy: -149.316378 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -30.158 flat angles C4'-P-C4' energy: -28.664 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -46.609 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -530.190907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.190907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.258465 (E_RNA) where: Base-Base interactions energy: -403.153 where: short stacking energy: -140.672 Base-Backbone interact. energy: -0.029 local terms energy: -127.076933 where: bonds (distance) C4'-P energy: -20.439 bonds (distance) P-C4' energy: -18.745 flat angles C4'-P-C4' energy: -28.636 flat angles P-C4'-P energy: -20.700 tors. eta vs tors. theta energy: -38.556 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -494.498081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.498081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.650921 (E_RNA) where: Base-Base interactions energy: -364.060 where: short stacking energy: -136.116 Base-Backbone interact. energy: 0.037 local terms energy: -136.328480 where: bonds (distance) C4'-P energy: -20.570 bonds (distance) P-C4' energy: -27.742 flat angles C4'-P-C4' energy: -30.115 flat angles P-C4'-P energy: -19.528 tors. eta vs tors. theta energy: -38.373 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.700 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -501.564220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.564220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.834405 (E_RNA) where: Base-Base interactions energy: -371.427 where: short stacking energy: -137.646 Base-Backbone interact. energy: 0.044 local terms energy: -131.451100 where: bonds (distance) C4'-P energy: -22.198 bonds (distance) P-C4' energy: -31.991 flat angles C4'-P-C4' energy: -23.981 flat angles P-C4'-P energy: -17.271 tors. eta vs tors. theta energy: -36.010 Dist. restrs. and SS energy: 1.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -465.911635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.911635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.167553 (E_RNA) where: Base-Base interactions energy: -346.951 where: short stacking energy: -133.672 Base-Backbone interact. energy: 1.022 local terms energy: -128.238734 where: bonds (distance) C4'-P energy: -20.363 bonds (distance) P-C4' energy: -19.799 flat angles C4'-P-C4' energy: -30.883 flat angles P-C4'-P energy: -16.570 tors. eta vs tors. theta energy: -40.623 Dist. restrs. and SS energy: 8.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -605.314140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.314140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.704215 (E_RNA) where: Base-Base interactions energy: -440.551 where: short stacking energy: -166.965 Base-Backbone interact. energy: -0.003 local terms energy: -165.149715 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -32.740 flat angles C4'-P-C4' energy: -28.132 flat angles P-C4'-P energy: -25.098 tors. eta vs tors. theta energy: -51.984 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -597.637652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.637652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.828639 (E_RNA) where: Base-Base interactions energy: -430.609 where: short stacking energy: -162.670 Base-Backbone interact. energy: -0.000 local terms energy: -167.219114 where: bonds (distance) C4'-P energy: -25.892 bonds (distance) P-C4' energy: -30.777 flat angles C4'-P-C4' energy: -34.731 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -52.420 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: 5 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -587.181435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.181435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.641641 (E_RNA) where: Base-Base interactions energy: -426.710 where: short stacking energy: -161.135 Base-Backbone interact. energy: -0.001 local terms energy: -161.602248 where: bonds (distance) C4'-P energy: -29.650 bonds (distance) P-C4' energy: -28.924 flat angles C4'-P-C4' energy: -31.708 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -50.666 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.672 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -590.166990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.166990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.271241 (E_RNA) where: Base-Base interactions energy: -432.772 where: short stacking energy: -163.952 Base-Backbone interact. energy: -0.123 local terms energy: -157.502506 where: bonds (distance) C4'-P energy: -23.785 bonds (distance) P-C4' energy: -28.084 flat angles C4'-P-C4' energy: -29.167 flat angles P-C4'-P energy: -26.339 tors. eta vs tors. theta energy: -50.127 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -577.266536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.266536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.517512 (E_RNA) where: Base-Base interactions energy: -420.395 where: short stacking energy: -156.096 Base-Backbone interact. energy: -0.026 local terms energy: -159.112466 where: bonds (distance) C4'-P energy: -28.830 bonds (distance) P-C4' energy: -29.656 flat angles C4'-P-C4' energy: -31.313 flat angles P-C4'-P energy: -19.779 tors. eta vs tors. theta energy: -49.534 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.015 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -563.677011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.677011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.901467 (E_RNA) where: Base-Base interactions energy: -417.695 where: short stacking energy: -160.763 Base-Backbone interact. energy: -0.001 local terms energy: -146.205509 where: bonds (distance) C4'-P energy: -24.288 bonds (distance) P-C4' energy: -23.761 flat angles C4'-P-C4' energy: -30.980 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -47.192 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -533.725987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.725987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.294710 (E_RNA) where: Base-Base interactions energy: -395.752 where: short stacking energy: -145.159 Base-Backbone interact. energy: 0.041 local terms energy: -140.584082 where: bonds (distance) C4'-P energy: -29.387 bonds (distance) P-C4' energy: -21.125 flat angles C4'-P-C4' energy: -26.674 flat angles P-C4'-P energy: -24.905 tors. eta vs tors. theta energy: -38.494 Dist. restrs. and SS energy: 2.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -488.678210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.678210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.750634 (E_RNA) where: Base-Base interactions energy: -372.266 where: short stacking energy: -136.165 Base-Backbone interact. energy: 0.297 local terms energy: -118.866259 where: bonds (distance) C4'-P energy: -21.502 bonds (distance) P-C4' energy: -16.540 flat angles C4'-P-C4' energy: -25.154 flat angles P-C4'-P energy: -19.357 tors. eta vs tors. theta energy: -36.313 Dist. restrs. and SS energy: 2.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -505.254048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.254048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.720728 (E_RNA) where: Base-Base interactions energy: -372.236 where: short stacking energy: -142.868 Base-Backbone interact. energy: 0.686 local terms energy: -136.170455 where: bonds (distance) C4'-P energy: -24.436 bonds (distance) P-C4' energy: -24.511 flat angles C4'-P-C4' energy: -28.262 flat angles P-C4'-P energy: -18.414 tors. eta vs tors. theta energy: -40.548 Dist. restrs. and SS energy: 2.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -471.756773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.756773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.210591 (E_RNA) where: Base-Base interactions energy: -341.984 where: short stacking energy: -123.916 Base-Backbone interact. energy: -0.082 local terms energy: -132.144441 where: bonds (distance) C4'-P energy: -25.417 bonds (distance) P-C4' energy: -27.604 flat angles C4'-P-C4' energy: -26.288 flat angles P-C4'-P energy: -18.178 tors. eta vs tors. theta energy: -34.656 Dist. restrs. and SS energy: 2.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -605.129724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.129724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.571526 (E_RNA) where: Base-Base interactions energy: -441.490 where: short stacking energy: -168.615 Base-Backbone interact. energy: -0.001 local terms energy: -164.081129 where: bonds (distance) C4'-P energy: -22.214 bonds (distance) P-C4' energy: -30.489 flat angles C4'-P-C4' energy: -32.919 flat angles P-C4'-P energy: -26.636 tors. eta vs tors. theta energy: -51.823 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: 2 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -594.829688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.829688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.069056 (E_RNA) where: Base-Base interactions energy: -434.776 where: short stacking energy: -164.717 Base-Backbone interact. energy: -0.004 local terms energy: -160.288925 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -26.461 tors. eta vs tors. theta energy: -49.977 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -576.377297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.377297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.697153 (E_RNA) where: Base-Base interactions energy: -432.759 where: short stacking energy: -165.290 Base-Backbone interact. energy: -0.002 local terms energy: -144.583215 where: bonds (distance) C4'-P energy: -17.418 bonds (distance) P-C4' energy: -24.471 flat angles C4'-P-C4' energy: -28.147 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -50.075 Dist. restrs. and SS energy: 0.320 (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: 3 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -586.119865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.119865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.167770 (E_RNA) where: Base-Base interactions energy: -428.756 where: short stacking energy: -162.800 Base-Backbone interact. energy: -0.239 local terms energy: -157.173447 where: bonds (distance) C4'-P energy: -27.140 bonds (distance) P-C4' energy: -28.606 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -48.819 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -578.226031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.226031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.329718 (E_RNA) where: Base-Base interactions energy: -421.536 where: short stacking energy: -159.697 Base-Backbone interact. energy: -0.003 local terms energy: -156.790831 where: bonds (distance) C4'-P energy: -22.480 bonds (distance) P-C4' energy: -28.888 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -49.663 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -573.063319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.063319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.319188 (E_RNA) where: Base-Base interactions energy: -422.214 where: short stacking energy: -155.423 Base-Backbone interact. energy: -0.047 local terms energy: -154.228513 where: bonds (distance) C4'-P energy: -22.390 bonds (distance) P-C4' energy: -30.392 flat angles C4'-P-C4' energy: -32.127 flat angles P-C4'-P energy: -22.831 tors. eta vs tors. theta energy: -46.489 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.171 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -513.162218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.162218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.275312 (E_RNA) where: Base-Base interactions energy: -394.118 where: short stacking energy: -139.713 Base-Backbone interact. energy: -0.068 local terms energy: -119.089132 where: bonds (distance) C4'-P energy: -16.821 bonds (distance) P-C4' energy: -22.589 flat angles C4'-P-C4' energy: -24.710 flat angles P-C4'-P energy: -17.946 tors. eta vs tors. theta energy: -37.024 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -494.827724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.827724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.215667 (E_RNA) where: Base-Base interactions energy: -369.739 where: short stacking energy: -136.483 Base-Backbone interact. energy: 1.211 local terms energy: -127.688102 where: bonds (distance) C4'-P energy: -19.326 bonds (distance) P-C4' energy: -26.773 flat angles C4'-P-C4' energy: -29.846 flat angles P-C4'-P energy: -17.302 tors. eta vs tors. theta energy: -34.442 Dist. restrs. and SS energy: 1.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -483.601403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.601403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.654011 (E_RNA) where: Base-Base interactions energy: -365.084 where: short stacking energy: -136.349 Base-Backbone interact. energy: -0.651 local terms energy: -118.919176 where: bonds (distance) C4'-P energy: -22.340 bonds (distance) P-C4' energy: -19.326 flat angles C4'-P-C4' energy: -27.233 flat angles P-C4'-P energy: -17.093 tors. eta vs tors. theta energy: -32.928 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -500.493287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.493287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.464763 (E_RNA) where: Base-Base interactions energy: -382.021 where: short stacking energy: -144.970 Base-Backbone interact. energy: 1.742 local terms energy: -122.949679 where: bonds (distance) C4'-P energy: -23.600 bonds (distance) P-C4' energy: -18.847 flat angles C4'-P-C4' energy: -30.179 flat angles P-C4'-P energy: -15.049 tors. eta vs tors. theta energy: -35.275 Dist. restrs. and SS energy: 1.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.764 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -603.969354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.969354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.226353 (E_RNA) where: Base-Base interactions energy: -429.554 where: short stacking energy: -168.151 Base-Backbone interact. energy: -0.000 local terms energy: -174.672006 where: bonds (distance) C4'-P energy: -29.478 bonds (distance) P-C4' energy: -34.140 flat angles C4'-P-C4' energy: -33.730 flat angles P-C4'-P energy: -25.599 tors. eta vs tors. theta energy: -51.725 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: 2 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -602.028200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.028200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.190907 (E_RNA) where: Base-Base interactions energy: -436.899 where: short stacking energy: -169.060 Base-Backbone interact. energy: -0.002 local terms energy: -165.289384 where: bonds (distance) C4'-P energy: -28.301 bonds (distance) P-C4' energy: -26.916 flat angles C4'-P-C4' energy: -33.279 flat angles P-C4'-P energy: -25.601 tors. eta vs tors. theta energy: -51.193 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -586.249901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.249901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.622238 (E_RNA) where: Base-Base interactions energy: -423.526 where: short stacking energy: -159.571 Base-Backbone interact. energy: -0.001 local terms energy: -163.397046 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -33.014 flat angles C4'-P-C4' energy: -31.888 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -48.101 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -587.252134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.252134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.441324 (E_RNA) where: Base-Base interactions energy: -434.337 where: short stacking energy: -162.542 Base-Backbone interact. energy: -0.004 local terms energy: -153.099742 where: bonds (distance) C4'-P energy: -27.112 bonds (distance) P-C4' energy: -22.961 flat angles C4'-P-C4' energy: -33.797 flat angles P-C4'-P energy: -19.837 tors. eta vs tors. theta energy: -49.393 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: 3 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -577.908938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.908938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.153023 (E_RNA) where: Base-Base interactions energy: -418.665 where: short stacking energy: -159.718 Base-Backbone interact. energy: -0.123 local terms energy: -159.365288 where: bonds (distance) C4'-P energy: -28.681 bonds (distance) P-C4' energy: -26.011 flat angles C4'-P-C4' energy: -33.451 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -47.910 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -569.787150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.787150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.223304 (E_RNA) where: Base-Base interactions energy: -410.288 where: short stacking energy: -152.239 Base-Backbone interact. energy: -0.063 local terms energy: -160.359159 where: bonds (distance) C4'-P energy: -25.334 bonds (distance) P-C4' energy: -29.478 flat angles C4'-P-C4' energy: -32.186 flat angles P-C4'-P energy: -23.869 tors. eta vs tors. theta energy: -49.491 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.486 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -513.505562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.505562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.203974 (E_RNA) where: Base-Base interactions energy: -377.213 where: short stacking energy: -137.000 Base-Backbone interact. energy: 5.058 local terms energy: -146.048531 where: bonds (distance) C4'-P energy: -22.851 bonds (distance) P-C4' energy: -31.532 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -38.671 Dist. restrs. and SS energy: 4.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -511.388632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.388632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.136730 (E_RNA) where: Base-Base interactions energy: -383.920 where: short stacking energy: -141.345 Base-Backbone interact. energy: -0.016 local terms energy: -129.200811 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -18.837 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -21.810 tors. eta vs tors. theta energy: -34.692 Dist. restrs. and SS energy: 1.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -492.843743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.843743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.657754 (E_RNA) where: Base-Base interactions energy: -379.448 where: short stacking energy: -139.660 Base-Backbone interact. energy: 1.128 local terms energy: -121.722780 where: bonds (distance) C4'-P energy: -20.052 bonds (distance) P-C4' energy: -29.407 flat angles C4'-P-C4' energy: -24.251 flat angles P-C4'-P energy: -12.196 tors. eta vs tors. theta energy: -35.818 Dist. restrs. and SS energy: 4.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.385 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -480.533642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.533642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.265361 (E_RNA) where: Base-Base interactions energy: -362.344 where: short stacking energy: -130.013 Base-Backbone interact. energy: -0.450 local terms energy: -119.470889 where: bonds (distance) C4'-P energy: -25.103 bonds (distance) P-C4' energy: -27.645 flat angles C4'-P-C4' energy: -19.969 flat angles P-C4'-P energy: -12.757 tors. eta vs tors. theta energy: -33.996 Dist. restrs. and SS energy: 1.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -594.103688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.103688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.184642 (E_RNA) where: Base-Base interactions energy: -428.238 where: short stacking energy: -156.521 Base-Backbone interact. energy: -0.048 local terms energy: -166.241504 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -27.637 flat angles C4'-P-C4' energy: -33.693 flat angles P-C4'-P energy: -25.699 tors. eta vs tors. theta energy: -51.931 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -596.606953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.606953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.863423 (E_RNA) where: Base-Base interactions energy: -433.951 where: short stacking energy: -165.103 Base-Backbone interact. energy: -0.001 local terms energy: -162.911601 where: bonds (distance) C4'-P energy: -23.616 bonds (distance) P-C4' energy: -30.035 flat angles C4'-P-C4' energy: -34.370 flat angles P-C4'-P energy: -25.173 tors. eta vs tors. theta energy: -49.718 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -584.093183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.093183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.570580 (E_RNA) where: Base-Base interactions energy: -423.249 where: short stacking energy: -158.490 Base-Backbone interact. energy: -0.391 local terms energy: -160.930370 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -26.311 flat angles C4'-P-C4' energy: -34.241 flat angles P-C4'-P energy: -24.993 tors. eta vs tors. theta energy: -51.436 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: 4, replica: 5 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -583.318126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.318126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.841176 (E_RNA) where: Base-Base interactions energy: -423.872 where: short stacking energy: -162.145 Base-Backbone interact. energy: -0.123 local terms energy: -159.864463 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -29.371 flat angles C4'-P-C4' energy: -31.019 flat angles P-C4'-P energy: -24.229 tors. eta vs tors. theta energy: -49.260 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -574.634246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.634246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.934943 (E_RNA) where: Base-Base interactions energy: -427.994 where: short stacking energy: -158.902 Base-Backbone interact. energy: -0.006 local terms energy: -147.598323 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -20.303 flat angles C4'-P-C4' energy: -31.901 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -46.806 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.663 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -571.795706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.795706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.008568 (E_RNA) where: Base-Base interactions energy: -418.739 where: short stacking energy: -159.719 Base-Backbone interact. energy: -0.042 local terms energy: -153.227818 where: bonds (distance) C4'-P energy: -27.705 bonds (distance) P-C4' energy: -21.542 flat angles C4'-P-C4' energy: -32.915 flat angles P-C4'-P energy: -21.609 tors. eta vs tors. theta energy: -49.457 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -502.183065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.183065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.373914 (E_RNA) where: Base-Base interactions energy: -368.174 where: short stacking energy: -136.882 Base-Backbone interact. energy: 0.114 local terms energy: -136.313874 where: bonds (distance) C4'-P energy: -26.170 bonds (distance) P-C4' energy: -25.157 flat angles C4'-P-C4' energy: -30.482 flat angles P-C4'-P energy: -19.752 tors. eta vs tors. theta energy: -34.752 Dist. restrs. and SS energy: 2.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -516.038061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.038061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.436816 (E_RNA) where: Base-Base interactions energy: -401.060 where: short stacking energy: -144.091 Base-Backbone interact. energy: 4.134 local terms energy: -119.510989 where: bonds (distance) C4'-P energy: -27.070 bonds (distance) P-C4' energy: -14.843 flat angles C4'-P-C4' energy: -29.735 flat angles P-C4'-P energy: -11.623 tors. eta vs tors. theta energy: -36.240 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -495.563966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.563966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.835930 (E_RNA) where: Base-Base interactions energy: -357.138 where: short stacking energy: -132.553 Base-Backbone interact. energy: 3.422 local terms energy: -144.118996 where: bonds (distance) C4'-P energy: -29.186 bonds (distance) P-C4' energy: -24.509 flat angles C4'-P-C4' energy: -32.858 flat angles P-C4'-P energy: -18.550 tors. eta vs tors. theta energy: -39.015 Dist. restrs. and SS energy: 2.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -485.255230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.255230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.551235 (E_RNA) where: Base-Base interactions energy: -377.429 where: short stacking energy: -137.934 Base-Backbone interact. energy: -0.892 local terms energy: -109.956888 where: bonds (distance) C4'-P energy: -19.737 bonds (distance) P-C4' energy: -19.516 flat angles C4'-P-C4' energy: -21.983 flat angles P-C4'-P energy: -11.809 tors. eta vs tors. theta energy: -36.912 Dist. restrs. and SS energy: 2.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.727 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -595.946303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.946303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.273934 (E_RNA) where: Base-Base interactions energy: -435.980 where: short stacking energy: -170.390 Base-Backbone interact. energy: -0.239 local terms energy: -160.055296 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -26.154 flat angles C4'-P-C4' energy: -33.440 flat angles P-C4'-P energy: -26.437 tors. eta vs tors. theta energy: -48.961 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: 8 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -596.834743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.834743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.062957 (E_RNA) where: Base-Base interactions energy: -441.065 where: short stacking energy: -166.971 Base-Backbone interact. energy: -0.206 local terms energy: -155.791947 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -24.189 flat angles C4'-P-C4' energy: -32.856 flat angles P-C4'-P energy: -25.631 tors. eta vs tors. theta energy: -50.065 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: 4 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -584.487386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.487386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.863699 (E_RNA) where: Base-Base interactions energy: -430.934 where: short stacking energy: -164.828 Base-Backbone interact. energy: -0.001 local terms energy: -153.929038 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -21.008 flat angles C4'-P-C4' energy: -31.220 flat angles P-C4'-P energy: -26.048 tors. eta vs tors. theta energy: -49.977 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -578.508037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.508037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.016854 (E_RNA) where: Base-Base interactions energy: -423.199 where: short stacking energy: -159.345 Base-Backbone interact. energy: -0.005 local terms energy: -159.294129 where: bonds (distance) C4'-P energy: -23.135 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -34.374 flat angles P-C4'-P energy: -25.697 tors. eta vs tors. theta energy: -48.871 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.481 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -579.270651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.270651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.420036 (E_RNA) where: Base-Base interactions energy: -427.967 where: short stacking energy: -160.405 Base-Backbone interact. energy: -0.002 local terms energy: -151.450743 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -24.563 flat angles C4'-P-C4' energy: -28.259 flat angles P-C4'-P energy: -25.313 tors. eta vs tors. theta energy: -49.834 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: 3 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -576.472313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.472313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.752382 (E_RNA) where: Base-Base interactions energy: -421.393 where: short stacking energy: -156.409 Base-Backbone interact. energy: -0.190 local terms energy: -155.169657 where: bonds (distance) C4'-P energy: -32.746 bonds (distance) P-C4' energy: -22.745 flat angles C4'-P-C4' energy: -29.209 flat angles P-C4'-P energy: -23.418 tors. eta vs tors. theta energy: -47.051 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: 6 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -510.587556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.587556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.490519 (E_RNA) where: Base-Base interactions energy: -379.383 where: short stacking energy: -142.713 Base-Backbone interact. energy: 0.245 local terms energy: -132.352681 where: bonds (distance) C4'-P energy: -23.411 bonds (distance) P-C4' energy: -25.733 flat angles C4'-P-C4' energy: -24.290 flat angles P-C4'-P energy: -20.720 tors. eta vs tors. theta energy: -38.199 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: 7 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -521.673053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.673053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.974846 (E_RNA) where: Base-Base interactions energy: -378.919 where: short stacking energy: -139.238 Base-Backbone interact. energy: 0.865 local terms energy: -144.920429 where: bonds (distance) C4'-P energy: -26.310 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -41.059 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: 1 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -485.756090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.756090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.373401 (E_RNA) where: Base-Base interactions energy: -353.313 where: short stacking energy: -131.337 Base-Backbone interact. energy: 0.122 local terms energy: -135.182246 where: bonds (distance) C4'-P energy: -20.141 bonds (distance) P-C4' energy: -29.260 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -18.599 tors. eta vs tors. theta energy: -35.392 Dist. restrs. and SS energy: 2.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -475.453630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.453630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.702257 (E_RNA) where: Base-Base interactions energy: -352.549 where: short stacking energy: -125.816 Base-Backbone interact. energy: 0.979 local terms energy: -127.675499 where: bonds (distance) C4'-P energy: -18.397 bonds (distance) P-C4' energy: -27.584 flat angles C4'-P-C4' energy: -31.193 flat angles P-C4'-P energy: -14.888 tors. eta vs tors. theta energy: -35.614 Dist. restrs. and SS energy: 3.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.543 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -609.134228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.134228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.422708 (E_RNA) where: Base-Base interactions energy: -443.804 where: short stacking energy: -171.432 Base-Backbone interact. energy: -0.003 local terms energy: -165.615180 where: bonds (distance) C4'-P energy: -27.076 bonds (distance) P-C4' energy: -29.499 flat angles C4'-P-C4' energy: -34.984 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -49.562 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: 2, replica: 2 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -593.516953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.516953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.778301 (E_RNA) where: Base-Base interactions energy: -429.905 where: short stacking energy: -161.220 Base-Backbone interact. energy: -0.000 local terms energy: -163.873011 where: bonds (distance) C4'-P energy: -24.607 bonds (distance) P-C4' energy: -30.885 flat angles C4'-P-C4' energy: -33.001 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -51.853 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -584.056078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.056078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.212506 (E_RNA) where: Base-Base interactions energy: -431.186 where: short stacking energy: -163.328 Base-Backbone interact. energy: -0.042 local terms energy: -153.079252 where: bonds (distance) C4'-P energy: -20.432 bonds (distance) P-C4' energy: -27.464 flat angles C4'-P-C4' energy: -31.414 flat angles P-C4'-P energy: -24.652 tors. eta vs tors. theta energy: -49.117 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -582.201977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.201977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.451292 (E_RNA) where: Base-Base interactions energy: -427.177 where: short stacking energy: -156.790 Base-Backbone interact. energy: -0.000 local terms energy: -155.273996 where: bonds (distance) C4'-P energy: -21.518 bonds (distance) P-C4' energy: -25.987 flat angles C4'-P-C4' energy: -34.346 flat angles P-C4'-P energy: -24.115 tors. eta vs tors. theta energy: -49.307 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -574.810316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.810316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.271687 (E_RNA) where: Base-Base interactions energy: -418.869 where: short stacking energy: -158.421 Base-Backbone interact. energy: -0.156 local terms energy: -156.246714 where: bonds (distance) C4'-P energy: -23.594 bonds (distance) P-C4' energy: -28.108 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -24.525 tors. eta vs tors. theta energy: -48.550 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -573.105202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.105202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.332420 (E_RNA) where: Base-Base interactions energy: -420.663 where: short stacking energy: -160.587 Base-Backbone interact. energy: -0.000 local terms energy: -152.669086 where: bonds (distance) C4'-P energy: -20.126 bonds (distance) P-C4' energy: -23.717 flat angles C4'-P-C4' energy: -33.223 flat angles P-C4'-P energy: -24.683 tors. eta vs tors. theta energy: -50.920 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: 470 Temperature: 1.200000 Total energy: -537.728951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.728951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.541007 (E_RNA) where: Base-Base interactions energy: -398.635 where: short stacking energy: -140.772 Base-Backbone interact. energy: -2.069 local terms energy: -137.837684 where: bonds (distance) C4'-P energy: -29.012 bonds (distance) P-C4' energy: -19.599 flat angles C4'-P-C4' energy: -28.858 flat angles P-C4'-P energy: -20.555 tors. eta vs tors. theta energy: -39.813 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -503.331853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.331853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.722708 (E_RNA) where: Base-Base interactions energy: -368.758 where: short stacking energy: -133.837 Base-Backbone interact. energy: 2.090 local terms energy: -139.054712 where: bonds (distance) C4'-P energy: -21.016 bonds (distance) P-C4' energy: -26.131 flat angles C4'-P-C4' energy: -30.303 flat angles P-C4'-P energy: -21.330 tors. eta vs tors. theta energy: -40.275 Dist. restrs. and SS energy: 2.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -487.224862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.224862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.823311 (E_RNA) where: Base-Base interactions energy: -357.710 where: short stacking energy: -129.462 Base-Backbone interact. energy: -0.143 local terms energy: -131.970811 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -25.713 flat angles C4'-P-C4' energy: -27.204 flat angles P-C4'-P energy: -13.777 tors. eta vs tors. theta energy: -38.902 Dist. restrs. and SS energy: 2.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -473.005739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.005739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.714892 (E_RNA) where: Base-Base interactions energy: -360.118 where: short stacking energy: -135.488 Base-Backbone interact. energy: -1.632 local terms energy: -114.964955 where: bonds (distance) C4'-P energy: -19.864 bonds (distance) P-C4' energy: -23.698 flat angles C4'-P-C4' energy: -24.156 flat angles P-C4'-P energy: -12.775 tors. eta vs tors. theta energy: -34.473 Dist. restrs. and SS energy: 3.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -607.140458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.140458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.223149 (E_RNA) where: Base-Base interactions energy: -443.748 where: short stacking energy: -169.177 Base-Backbone interact. energy: -0.000 local terms energy: -163.474325 where: bonds (distance) C4'-P energy: -27.967 bonds (distance) P-C4' energy: -31.329 flat angles C4'-P-C4' energy: -31.177 flat angles P-C4'-P energy: -24.070 tors. eta vs tors. theta energy: -48.932 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -595.317897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.317897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.795661 (E_RNA) where: Base-Base interactions energy: -431.328 where: short stacking energy: -162.636 Base-Backbone interact. energy: -0.001 local terms energy: -164.698091 where: bonds (distance) C4'-P energy: -28.276 bonds (distance) P-C4' energy: -27.668 flat angles C4'-P-C4' energy: -32.626 flat angles P-C4'-P energy: -24.737 tors. eta vs tors. theta energy: -51.391 Dist. restrs. and SS energy: 0.478 (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: 471 Temperature: 1.000000 Total energy: -588.571431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.571431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.745223 (E_RNA) where: Base-Base interactions energy: -431.953 where: short stacking energy: -162.658 Base-Backbone interact. energy: -0.007 local terms energy: -156.784656 where: bonds (distance) C4'-P energy: -28.386 bonds (distance) P-C4' energy: -26.313 flat angles C4'-P-C4' energy: -32.638 flat angles P-C4'-P energy: -20.156 tors. eta vs tors. theta energy: -49.292 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -586.372219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.372219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.582186 (E_RNA) where: Base-Base interactions energy: -429.291 where: short stacking energy: -161.577 Base-Backbone interact. energy: -0.001 local terms energy: -157.343623 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -29.060 flat angles C4'-P-C4' energy: -27.483 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -50.259 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -583.231150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.231150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.376624 (E_RNA) where: Base-Base interactions energy: -432.324 where: short stacking energy: -160.865 Base-Backbone interact. energy: -0.006 local terms energy: -151.047102 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -25.201 flat angles C4'-P-C4' energy: -31.746 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: -48.688 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -566.600444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.600444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.945259 (E_RNA) where: Base-Base interactions energy: -414.667 where: short stacking energy: -162.058 Base-Backbone interact. energy: -0.244 local terms energy: -152.224887 where: bonds (distance) C4'-P energy: -22.789 bonds (distance) P-C4' energy: -23.600 flat angles C4'-P-C4' energy: -34.531 flat angles P-C4'-P energy: -20.225 tors. eta vs tors. theta energy: -51.080 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -507.937271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.937271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.220102 (E_RNA) where: Base-Base interactions energy: -377.502 where: short stacking energy: -136.882 Base-Backbone interact. energy: -0.412 local terms energy: -132.306591 where: bonds (distance) C4'-P energy: -19.648 bonds (distance) P-C4' energy: -23.631 flat angles C4'-P-C4' energy: -27.866 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -37.967 Dist. restrs. and SS energy: 2.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -492.751484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.751484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.247045 (E_RNA) where: Base-Base interactions energy: -367.385 where: short stacking energy: -131.511 Base-Backbone interact. energy: 0.212 local terms energy: -127.073880 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -20.638 flat angles C4'-P-C4' energy: -28.608 flat angles P-C4'-P energy: -16.715 tors. eta vs tors. theta energy: -36.800 Dist. restrs. and SS energy: 1.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -496.405983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.405983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.537425 (E_RNA) where: Base-Base interactions energy: -373.645 where: short stacking energy: -136.115 Base-Backbone interact. energy: 0.207 local terms energy: -127.542001 where: bonds (distance) C4'-P energy: -20.258 bonds (distance) P-C4' energy: -25.652 flat angles C4'-P-C4' energy: -25.686 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: -36.701 Dist. restrs. and SS energy: 4.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.442 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -492.855331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.855331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.201733 (E_RNA) where: Base-Base interactions energy: -380.056 where: short stacking energy: -139.600 Base-Backbone interact. energy: 1.807 local terms energy: -116.952425 where: bonds (distance) C4'-P energy: -22.767 bonds (distance) P-C4' energy: -12.007 flat angles C4'-P-C4' energy: -24.318 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -37.666 Dist. restrs. and SS energy: 2.346 (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: 10 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -609.322640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.322640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.441918 (E_RNA) where: Base-Base interactions energy: -440.040 where: short stacking energy: -168.044 Base-Backbone interact. energy: -0.003 local terms energy: -169.398519 where: bonds (distance) C4'-P energy: -25.569 bonds (distance) P-C4' energy: -31.310 flat angles C4'-P-C4' energy: -35.697 flat angles P-C4'-P energy: -24.936 tors. eta vs tors. theta energy: -51.887 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: 472 Temperature: 0.950000 Total energy: -597.557366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.557366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.940514 (E_RNA) where: Base-Base interactions energy: -430.751 where: short stacking energy: -166.574 Base-Backbone interact. energy: -0.001 local terms energy: -167.188370 where: bonds (distance) C4'-P energy: -29.750 bonds (distance) P-C4' energy: -27.729 flat angles C4'-P-C4' energy: -33.780 flat angles P-C4'-P energy: -26.197 tors. eta vs tors. theta energy: -49.734 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -591.549629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.549629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.692418 (E_RNA) where: Base-Base interactions energy: -430.805 where: short stacking energy: -162.746 Base-Backbone interact. energy: -0.000 local terms energy: -160.887408 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -30.599 flat angles C4'-P-C4' energy: -33.562 flat angles P-C4'-P energy: -25.540 tors. eta vs tors. theta energy: -48.434 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: 2 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -585.636516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.636516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.699033 (E_RNA) where: Base-Base interactions energy: -426.141 where: short stacking energy: -157.955 Base-Backbone interact. energy: -0.000 local terms energy: -159.557793 where: bonds (distance) C4'-P energy: -25.065 bonds (distance) P-C4' energy: -26.187 flat angles C4'-P-C4' energy: -34.440 flat angles P-C4'-P energy: -24.208 tors. eta vs tors. theta energy: -49.657 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -578.725354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.725354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.854144 (E_RNA) where: Base-Base interactions energy: -427.184 where: short stacking energy: -158.463 Base-Backbone interact. energy: -0.041 local terms energy: -151.629402 where: bonds (distance) C4'-P energy: -23.065 bonds (distance) P-C4' energy: -25.012 flat angles C4'-P-C4' energy: -31.667 flat angles P-C4'-P energy: -20.227 tors. eta vs tors. theta energy: -51.659 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -586.866962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.866962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.007663 (E_RNA) where: Base-Base interactions energy: -429.687 where: short stacking energy: -163.618 Base-Backbone interact. energy: -0.007 local terms energy: -157.313576 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -26.378 flat angles C4'-P-C4' energy: -32.931 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: -50.236 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: 7, replica: 9 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -502.548899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.548899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.339104 (E_RNA) where: Base-Base interactions energy: -368.208 where: short stacking energy: -139.704 Base-Backbone interact. energy: -0.296 local terms energy: -137.723486 where: bonds (distance) C4'-P energy: -27.283 bonds (distance) P-C4' energy: -22.903 flat angles C4'-P-C4' energy: -30.976 flat angles P-C4'-P energy: -19.495 tors. eta vs tors. theta energy: -37.067 Dist. restrs. and SS energy: 2.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.889 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -507.383204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.383204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.751369 (E_RNA) where: Base-Base interactions energy: -380.082 where: short stacking energy: -139.462 Base-Backbone interact. energy: -0.314 local terms energy: -127.355291 where: bonds (distance) C4'-P energy: -17.471 bonds (distance) P-C4' energy: -25.695 flat angles C4'-P-C4' energy: -29.456 flat angles P-C4'-P energy: -14.010 tors. eta vs tors. theta energy: -40.722 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: 1 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -494.000922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.000922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.554834 (E_RNA) where: Base-Base interactions energy: -372.409 where: short stacking energy: -134.775 Base-Backbone interact. energy: -0.525 local terms energy: -122.620303 where: bonds (distance) C4'-P energy: -19.916 bonds (distance) P-C4' energy: -24.005 flat angles C4'-P-C4' energy: -26.982 flat angles P-C4'-P energy: -17.971 tors. eta vs tors. theta energy: -33.746 Dist. restrs. and SS energy: 1.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -480.541997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.541997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.321400 (E_RNA) where: Base-Base interactions energy: -358.506 where: short stacking energy: -125.560 Base-Backbone interact. energy: 0.345 local terms energy: -123.160394 where: bonds (distance) C4'-P energy: -18.251 bonds (distance) P-C4' energy: -23.487 flat angles C4'-P-C4' energy: -28.866 flat angles P-C4'-P energy: -18.295 tors. eta vs tors. theta energy: -34.261 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -604.291018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.291018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.574740 (E_RNA) where: Base-Base interactions energy: -446.765 where: short stacking energy: -172.316 Base-Backbone interact. energy: -0.003 local terms energy: -157.806557 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -27.625 flat angles C4'-P-C4' energy: -34.743 flat angles P-C4'-P energy: -17.633 tors. eta vs tors. theta energy: -51.658 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -599.231661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.231661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.571528 (E_RNA) where: Base-Base interactions energy: -434.548 where: short stacking energy: -165.982 Base-Backbone interact. energy: -0.010 local terms energy: -165.013792 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -29.352 flat angles C4'-P-C4' energy: -34.300 flat angles P-C4'-P energy: -25.410 tors. eta vs tors. theta energy: -50.657 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: 8 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -597.976740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.976740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.240905 (E_RNA) where: Base-Base interactions energy: -435.043 where: short stacking energy: -162.523 Base-Backbone interact. energy: -0.001 local terms energy: -163.196761 where: bonds (distance) C4'-P energy: -23.500 bonds (distance) P-C4' energy: -29.580 flat angles C4'-P-C4' energy: -33.903 flat angles P-C4'-P energy: -24.172 tors. eta vs tors. theta energy: -52.042 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: 5 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -574.860130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.860130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.030770 (E_RNA) where: Base-Base interactions energy: -429.599 where: short stacking energy: -162.224 Base-Backbone interact. energy: -0.310 local terms energy: -145.122155 where: bonds (distance) C4'-P energy: -26.602 bonds (distance) P-C4' energy: -24.510 flat angles C4'-P-C4' energy: -26.361 flat angles P-C4'-P energy: -17.976 tors. eta vs tors. theta energy: -49.673 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: 473 Temperature: 1.100000 Total energy: -580.777503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.777503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.233660 (E_RNA) where: Base-Base interactions energy: -419.235 where: short stacking energy: -164.846 Base-Backbone interact. energy: -0.122 local terms energy: -162.166113 where: bonds (distance) C4'-P energy: -25.442 bonds (distance) P-C4' energy: -30.449 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -25.900 tors. eta vs tors. theta energy: -49.629 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -571.049966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.049966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.107999 (E_RNA) where: Base-Base interactions energy: -426.575 where: short stacking energy: -162.685 Base-Backbone interact. energy: -0.002 local terms energy: -144.531034 where: bonds (distance) C4'-P energy: -24.717 bonds (distance) P-C4' energy: -20.025 flat angles C4'-P-C4' energy: -31.251 flat angles P-C4'-P energy: -19.779 tors. eta vs tors. theta energy: -48.760 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -496.489706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.489706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.069417 (E_RNA) where: Base-Base interactions energy: -366.348 where: short stacking energy: -135.408 Base-Backbone interact. energy: 1.811 local terms energy: -137.532520 where: bonds (distance) C4'-P energy: -21.946 bonds (distance) P-C4' energy: -28.533 flat angles C4'-P-C4' energy: -27.939 flat angles P-C4'-P energy: -18.397 tors. eta vs tors. theta energy: -40.717 Dist. restrs. and SS energy: 5.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -495.043539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.043539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.337686 (E_RNA) where: Base-Base interactions energy: -373.767 where: short stacking energy: -142.298 Base-Backbone interact. energy: 1.760 local terms energy: -126.331571 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -21.812 flat angles C4'-P-C4' energy: -20.891 flat angles P-C4'-P energy: -18.931 tors. eta vs tors. theta energy: -38.147 Dist. restrs. and SS energy: 3.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -507.417773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.417773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.162953 (E_RNA) where: Base-Base interactions energy: -382.726 where: short stacking energy: -139.091 Base-Backbone interact. energy: 0.908 local terms energy: -129.344759 where: bonds (distance) C4'-P energy: -18.963 bonds (distance) P-C4' energy: -26.362 flat angles C4'-P-C4' energy: -26.468 flat angles P-C4'-P energy: -17.554 tors. eta vs tors. theta energy: -39.998 Dist. restrs. and SS energy: 3.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -488.289568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.289568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.800316 (E_RNA) where: Base-Base interactions energy: -365.654 where: short stacking energy: -134.196 Base-Backbone interact. energy: -0.319 local terms energy: -123.826719 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -19.337 flat angles C4'-P-C4' energy: -27.754 flat angles P-C4'-P energy: -14.242 tors. eta vs tors. theta energy: -37.307 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: 10 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -610.023183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.023183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.260628 (E_RNA) where: Base-Base interactions energy: -441.689 where: short stacking energy: -168.381 Base-Backbone interact. energy: -0.000 local terms energy: -168.571121 where: bonds (distance) C4'-P energy: -29.797 bonds (distance) P-C4' energy: -25.038 flat angles C4'-P-C4' energy: -37.764 flat angles P-C4'-P energy: -25.172 tors. eta vs tors. theta energy: -50.800 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -603.037169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.037169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.345174 (E_RNA) where: Base-Base interactions energy: -440.361 where: short stacking energy: -164.074 Base-Backbone interact. energy: -0.001 local terms energy: -162.983102 where: bonds (distance) C4'-P energy: -29.367 bonds (distance) P-C4' energy: -29.817 flat angles C4'-P-C4' energy: -32.152 flat angles P-C4'-P energy: -20.296 tors. eta vs tors. theta energy: -51.350 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: 474 Temperature: 1.000000 Total energy: -584.964475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.964475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.157198 (E_RNA) where: Base-Base interactions energy: -431.071 where: short stacking energy: -162.741 Base-Backbone interact. energy: -0.001 local terms energy: -154.084579 where: bonds (distance) C4'-P energy: -25.830 bonds (distance) P-C4' energy: -22.411 flat angles C4'-P-C4' energy: -34.625 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -47.757 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -586.269821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.269821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.820699 (E_RNA) where: Base-Base interactions energy: -422.491 where: short stacking energy: -156.917 Base-Backbone interact. energy: -0.000 local terms energy: -164.328760 where: bonds (distance) C4'-P energy: -27.283 bonds (distance) P-C4' energy: -26.779 flat angles C4'-P-C4' energy: -36.247 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -49.708 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: 5, replica: 4 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -583.561559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.561559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.234047 (E_RNA) where: Base-Base interactions energy: -429.632 where: short stacking energy: -168.252 Base-Backbone interact. energy: -0.021 local terms energy: -154.581458 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -27.881 flat angles C4'-P-C4' energy: -33.260 flat angles P-C4'-P energy: -23.995 tors. eta vs tors. theta energy: -48.162 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: 6, replica: 2 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -575.157465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.157465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.619467 (E_RNA) where: Base-Base interactions energy: -424.233 where: short stacking energy: -164.049 Base-Backbone interact. energy: -0.042 local terms energy: -151.372736 where: bonds (distance) C4'-P energy: -27.790 bonds (distance) P-C4' energy: -23.973 flat angles C4'-P-C4' energy: -29.427 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -49.205 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -512.951624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.951624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.578231 (E_RNA) where: Base-Base interactions energy: -385.514 where: short stacking energy: -142.400 Base-Backbone interact. energy: 2.720 local terms energy: -131.784591 where: bonds (distance) C4'-P energy: -16.220 bonds (distance) P-C4' energy: -26.718 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -20.662 tors. eta vs tors. theta energy: -36.466 Dist. restrs. and SS energy: 1.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -503.070479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.070479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.123229 (E_RNA) where: Base-Base interactions energy: -370.460 where: short stacking energy: -132.587 Base-Backbone interact. energy: -0.500 local terms energy: -133.163801 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -26.307 flat angles C4'-P-C4' energy: -28.061 flat angles P-C4'-P energy: -19.641 tors. eta vs tors. theta energy: -35.601 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -508.456281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.456281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.752987 (E_RNA) where: Base-Base interactions energy: -385.614 where: short stacking energy: -135.429 Base-Backbone interact. energy: 2.991 local terms energy: -126.130376 where: bonds (distance) C4'-P energy: -15.068 bonds (distance) P-C4' energy: -20.666 flat angles C4'-P-C4' energy: -31.722 flat angles P-C4'-P energy: -19.466 tors. eta vs tors. theta energy: -39.208 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -476.150561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.150561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.688624 (E_RNA) where: Base-Base interactions energy: -355.229 where: short stacking energy: -127.956 Base-Backbone interact. energy: -0.132 local terms energy: -122.327716 where: bonds (distance) C4'-P energy: -22.840 bonds (distance) P-C4' energy: -25.074 flat angles C4'-P-C4' energy: -26.675 flat angles P-C4'-P energy: -10.361 tors. eta vs tors. theta energy: -37.378 Dist. restrs. and SS energy: 1.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -600.792450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.792450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.983408 (E_RNA) where: Base-Base interactions energy: -435.584 where: short stacking energy: -164.350 Base-Backbone interact. energy: -0.000 local terms energy: -165.530386 where: bonds (distance) C4'-P energy: -22.993 bonds (distance) P-C4' energy: -33.262 flat angles C4'-P-C4' energy: -31.832 flat angles P-C4'-P energy: -24.877 tors. eta vs tors. theta energy: -52.566 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -600.012616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.012616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.401929 (E_RNA) where: Base-Base interactions energy: -436.272 where: short stacking energy: -165.181 Base-Backbone interact. energy: -0.001 local terms energy: -164.129004 where: bonds (distance) C4'-P energy: -30.159 bonds (distance) P-C4' energy: -25.640 flat angles C4'-P-C4' energy: -31.800 flat angles P-C4'-P energy: -24.568 tors. eta vs tors. theta energy: -51.962 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -593.536505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.536505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.623534 (E_RNA) where: Base-Base interactions energy: -436.537 where: short stacking energy: -168.145 Base-Backbone interact. energy: -0.000 local terms energy: -157.086638 where: bonds (distance) C4'-P energy: -21.913 bonds (distance) P-C4' energy: -28.216 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: -49.819 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: 475 Temperature: 1.050000 Total energy: -586.268290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.268290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.457711 (E_RNA) where: Base-Base interactions energy: -434.973 where: short stacking energy: -165.927 Base-Backbone interact. energy: -0.043 local terms energy: -151.442138 where: bonds (distance) C4'-P energy: -19.330 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -33.467 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -51.942 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: 475 Temperature: 1.100000 Total energy: -570.717055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.717055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.929641 (E_RNA) where: Base-Base interactions energy: -415.472 where: short stacking energy: -153.369 Base-Backbone interact. energy: -0.010 local terms energy: -155.447279 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -28.277 flat angles C4'-P-C4' energy: -30.880 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -51.968 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -568.302311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.302311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.512963 (E_RNA) where: Base-Base interactions energy: -420.786 where: short stacking energy: -154.897 Base-Backbone interact. energy: -0.005 local terms energy: -148.730658 where: bonds (distance) C4'-P energy: -25.868 bonds (distance) P-C4' energy: -20.440 flat angles C4'-P-C4' energy: -28.467 flat angles P-C4'-P energy: -25.418 tors. eta vs tors. theta energy: -48.538 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.009 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -508.784393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.784393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.642099 (E_RNA) where: Base-Base interactions energy: -375.564 where: short stacking energy: -132.313 Base-Backbone interact. energy: -0.799 local terms energy: -135.278725 where: bonds (distance) C4'-P energy: -28.703 bonds (distance) P-C4' energy: -26.177 flat angles C4'-P-C4' energy: -28.588 flat angles P-C4'-P energy: -10.295 tors. eta vs tors. theta energy: -41.514 Dist. restrs. and SS energy: 2.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -512.251431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.251431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.792826 (E_RNA) where: Base-Base interactions energy: -390.727 where: short stacking energy: -141.867 Base-Backbone interact. energy: -0.388 local terms energy: -121.677414 where: bonds (distance) C4'-P energy: -23.277 bonds (distance) P-C4' energy: -25.937 flat angles C4'-P-C4' energy: -21.678 flat angles P-C4'-P energy: -14.187 tors. eta vs tors. theta energy: -36.598 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -491.389726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.389726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.046074 (E_RNA) where: Base-Base interactions energy: -361.596 where: short stacking energy: -132.377 Base-Backbone interact. energy: -0.258 local terms energy: -131.192389 where: bonds (distance) C4'-P energy: -26.988 bonds (distance) P-C4' energy: -25.918 flat angles C4'-P-C4' energy: -22.410 flat angles P-C4'-P energy: -20.036 tors. eta vs tors. theta energy: -35.840 Dist. restrs. and SS energy: 1.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -486.470037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.470037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.389529 (E_RNA) where: Base-Base interactions energy: -362.185 where: short stacking energy: -130.199 Base-Backbone interact. energy: 0.514 local terms energy: -127.718694 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -23.572 flat angles P-C4'-P energy: -19.535 tors. eta vs tors. theta energy: -33.441 Dist. restrs. and SS energy: 2.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -603.171546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.171546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.234609 (E_RNA) where: Base-Base interactions energy: -433.189 where: short stacking energy: -168.727 Base-Backbone interact. energy: -0.122 local terms energy: -169.923679 where: bonds (distance) C4'-P energy: -28.827 bonds (distance) P-C4' energy: -29.210 flat angles C4'-P-C4' energy: -32.876 flat angles P-C4'-P energy: -27.256 tors. eta vs tors. theta energy: -51.755 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: 10 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -602.784580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.784580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.163270 (E_RNA) where: Base-Base interactions energy: -435.918 where: short stacking energy: -168.685 Base-Backbone interact. energy: -0.240 local terms energy: -167.005916 where: bonds (distance) C4'-P energy: -26.412 bonds (distance) P-C4' energy: -32.506 flat angles C4'-P-C4' energy: -29.990 flat angles P-C4'-P energy: -27.681 tors. eta vs tors. theta energy: -50.416 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: 8 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -592.866671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.866671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.288680 (E_RNA) where: Base-Base interactions energy: -426.474 where: short stacking energy: -165.693 Base-Backbone interact. energy: 0.974 local terms energy: -167.788489 where: bonds (distance) C4'-P energy: -30.606 bonds (distance) P-C4' energy: -30.773 flat angles C4'-P-C4' energy: -33.705 flat angles P-C4'-P energy: -25.340 tors. eta vs tors. theta energy: -47.363 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: 5 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -586.954485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.954485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.129515 (E_RNA) where: Base-Base interactions energy: -434.287 where: short stacking energy: -164.081 Base-Backbone interact. energy: -0.041 local terms energy: -152.801385 where: bonds (distance) C4'-P energy: -19.732 bonds (distance) P-C4' energy: -23.802 flat angles C4'-P-C4' energy: -33.004 flat angles P-C4'-P energy: -26.566 tors. eta vs tors. theta energy: -49.697 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -576.259907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.259907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.600369 (E_RNA) where: Base-Base interactions energy: -425.622 where: short stacking energy: -162.182 Base-Backbone interact. energy: -0.001 local terms energy: -150.977205 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -27.186 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -19.547 tors. eta vs tors. theta energy: -51.228 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: 476 Temperature: 1.150000 Total energy: -577.893020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.893020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.188328 (E_RNA) where: Base-Base interactions energy: -428.675 where: short stacking energy: -164.688 Base-Backbone interact. energy: -0.001 local terms energy: -149.512945 where: bonds (distance) C4'-P energy: -23.781 bonds (distance) P-C4' energy: -29.761 flat angles C4'-P-C4' energy: -28.226 flat angles P-C4'-P energy: -18.601 tors. eta vs tors. theta energy: -49.144 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: 1 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -516.933819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.933819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.773530 (E_RNA) where: Base-Base interactions energy: -390.073 where: short stacking energy: -144.818 Base-Backbone interact. energy: 0.035 local terms energy: -127.735158 where: bonds (distance) C4'-P energy: -18.195 bonds (distance) P-C4' energy: -22.995 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -17.104 tors. eta vs tors. theta energy: -38.160 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -516.962215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.962215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.105079 (E_RNA) where: Base-Base interactions energy: -386.305 where: short stacking energy: -145.952 Base-Backbone interact. energy: -0.268 local terms energy: -131.531651 where: bonds (distance) C4'-P energy: -21.866 bonds (distance) P-C4' energy: -19.025 flat angles C4'-P-C4' energy: -30.658 flat angles P-C4'-P energy: -17.167 tors. eta vs tors. theta energy: -42.816 Dist. restrs. and SS energy: 1.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -489.382506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.382506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.971549 (E_RNA) where: Base-Base interactions energy: -367.068 where: short stacking energy: -130.740 Base-Backbone interact. energy: 2.227 local terms energy: -130.628595 where: bonds (distance) C4'-P energy: -27.207 bonds (distance) P-C4' energy: -21.151 flat angles C4'-P-C4' energy: -23.187 flat angles P-C4'-P energy: -20.407 tors. eta vs tors. theta energy: -38.677 Dist. restrs. and SS energy: 3.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.498 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -470.935303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.935303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.458082 (E_RNA) where: Base-Base interactions energy: -350.031 where: short stacking energy: -134.689 Base-Backbone interact. energy: -0.161 local terms energy: -123.265647 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -29.138 flat angles C4'-P-C4' energy: -19.893 flat angles P-C4'-P energy: -12.973 tors. eta vs tors. theta energy: -34.782 Dist. restrs. and SS energy: 2.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -601.163607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.163607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.268198 (E_RNA) where: Base-Base interactions energy: -436.794 where: short stacking energy: -165.367 Base-Backbone interact. energy: -0.580 local terms energy: -163.894156 where: bonds (distance) C4'-P energy: -26.902 bonds (distance) P-C4' energy: -30.130 flat angles C4'-P-C4' energy: -30.350 flat angles P-C4'-P energy: -27.113 tors. eta vs tors. theta energy: -49.398 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -594.859470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.859470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.907085 (E_RNA) where: Base-Base interactions energy: -440.023 where: short stacking energy: -163.933 Base-Backbone interact. energy: -0.002 local terms energy: -154.881957 where: bonds (distance) C4'-P energy: -25.677 bonds (distance) P-C4' energy: -22.713 flat angles C4'-P-C4' energy: -33.007 flat angles P-C4'-P energy: -25.083 tors. eta vs tors. theta energy: -48.402 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: 10 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -593.074984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.074984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.295019 (E_RNA) where: Base-Base interactions energy: -431.168 where: short stacking energy: -163.435 Base-Backbone interact. energy: -0.003 local terms energy: -162.696230 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -28.503 flat angles C4'-P-C4' energy: -33.000 flat angles P-C4'-P energy: -26.285 tors. eta vs tors. theta energy: -50.913 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.572 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -579.305248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.305248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.559168 (E_RNA) where: Base-Base interactions energy: -432.288 where: short stacking energy: -165.231 Base-Backbone interact. energy: -0.123 local terms energy: -147.148179 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -21.922 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -20.734 tors. eta vs tors. theta energy: -50.202 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -578.660798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.660798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.850807 (E_RNA) where: Base-Base interactions energy: -429.694 where: short stacking energy: -159.110 Base-Backbone interact. energy: -0.001 local terms energy: -149.155855 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -18.800 flat angles C4'-P-C4' energy: -33.750 flat angles P-C4'-P energy: -23.486 tors. eta vs tors. theta energy: -49.282 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -570.251637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.251637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.692181 (E_RNA) where: Base-Base interactions energy: -413.369 where: short stacking energy: -158.455 Base-Backbone interact. energy: -0.002 local terms energy: -157.321385 where: bonds (distance) C4'-P energy: -29.149 bonds (distance) P-C4' energy: -31.332 flat angles C4'-P-C4' energy: -26.688 flat angles P-C4'-P energy: -21.274 tors. eta vs tors. theta energy: -48.878 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -511.219501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.219501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.217903 (E_RNA) where: Base-Base interactions energy: -382.335 where: short stacking energy: -148.757 Base-Backbone interact. energy: 0.601 local terms energy: -132.483975 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -26.759 flat angles C4'-P-C4' energy: -27.739 flat angles P-C4'-P energy: -17.048 tors. eta vs tors. theta energy: -38.724 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: 8, replica: 9 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -490.225038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.225038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.660699 (E_RNA) where: Base-Base interactions energy: -380.692 where: short stacking energy: -140.185 Base-Backbone interact. energy: 1.111 local terms energy: -115.843525 where: bonds (distance) C4'-P energy: -17.449 bonds (distance) P-C4' energy: -24.982 flat angles C4'-P-C4' energy: -25.863 flat angles P-C4'-P energy: -12.255 tors. eta vs tors. theta energy: -35.295 Dist. restrs. and SS energy: 1.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.765 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -514.259432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.259432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.387544 (E_RNA) where: Base-Base interactions energy: -379.108 where: short stacking energy: -140.472 Base-Backbone interact. energy: -1.380 local terms energy: -136.899670 where: bonds (distance) C4'-P energy: -23.376 bonds (distance) P-C4' energy: -24.911 flat angles C4'-P-C4' energy: -29.948 flat angles P-C4'-P energy: -19.610 tors. eta vs tors. theta energy: -39.055 Dist. restrs. and SS energy: 3.128 (S_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: 477 Temperature: 1.350000 Total energy: -466.080399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.080399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.640579 (E_RNA) where: Base-Base interactions energy: -354.697 where: short stacking energy: -135.604 Base-Backbone interact. energy: -0.086 local terms energy: -114.857163 where: bonds (distance) C4'-P energy: -19.156 bonds (distance) P-C4' energy: -20.779 flat angles C4'-P-C4' energy: -26.650 flat angles P-C4'-P energy: -14.789 tors. eta vs tors. theta energy: -33.484 Dist. restrs. and SS energy: 3.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -602.797821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.797821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.935109 (E_RNA) where: Base-Base interactions energy: -431.500 where: short stacking energy: -159.880 Base-Backbone interact. energy: -0.001 local terms energy: -171.434263 where: bonds (distance) C4'-P energy: -30.827 bonds (distance) P-C4' energy: -33.040 flat angles C4'-P-C4' energy: -32.054 flat angles P-C4'-P energy: -25.321 tors. eta vs tors. theta energy: -50.192 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -598.306897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.306897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.478630 (E_RNA) where: Base-Base interactions energy: -433.753 where: short stacking energy: -168.606 Base-Backbone interact. energy: -0.002 local terms energy: -164.788269 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -30.960 flat angles C4'-P-C4' energy: -33.168 flat angles P-C4'-P energy: -23.280 tors. eta vs tors. theta energy: -51.170 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -596.147280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.147280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.568901 (E_RNA) where: Base-Base interactions energy: -432.134 where: short stacking energy: -160.294 Base-Backbone interact. energy: -0.042 local terms energy: -164.393106 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -30.151 flat angles C4'-P-C4' energy: -33.695 flat angles P-C4'-P energy: -27.082 tors. eta vs tors. theta energy: -50.741 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: 2 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -589.046433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.046433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.612960 (E_RNA) where: Base-Base interactions energy: -424.687 where: short stacking energy: -170.044 Base-Backbone interact. energy: -0.002 local terms energy: -164.923326 where: bonds (distance) C4'-P energy: -22.456 bonds (distance) P-C4' energy: -30.610 flat angles C4'-P-C4' energy: -37.281 flat angles P-C4'-P energy: -23.866 tors. eta vs tors. theta energy: -50.710 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -578.829051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.829051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.048444 (E_RNA) where: Base-Base interactions energy: -426.534 where: short stacking energy: -154.798 Base-Backbone interact. energy: -0.000 local terms energy: -152.514590 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -30.535 flat angles C4'-P-C4' energy: -26.304 flat angles P-C4'-P energy: -19.384 tors. eta vs tors. theta energy: -49.457 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: -562.293216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.293216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.667289 (E_RNA) where: Base-Base interactions energy: -409.569 where: short stacking energy: -151.286 Base-Backbone interact. energy: -0.001 local terms energy: -153.166008 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -27.840 flat angles C4'-P-C4' energy: -30.343 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -48.151 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -501.223698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.223698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.195410 (E_RNA) where: Base-Base interactions energy: -378.943 where: short stacking energy: -140.649 Base-Backbone interact. energy: 0.534 local terms energy: -125.126490 where: bonds (distance) C4'-P energy: -20.661 bonds (distance) P-C4' energy: -21.507 flat angles C4'-P-C4' energy: -29.059 flat angles P-C4'-P energy: -19.529 tors. eta vs tors. theta energy: -34.370 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.340 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -494.210078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.210078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.388749 (E_RNA) where: Base-Base interactions energy: -370.196 where: short stacking energy: -135.112 Base-Backbone interact. energy: -1.233 local terms energy: -124.959695 where: bonds (distance) C4'-P energy: -15.380 bonds (distance) P-C4' energy: -24.945 flat angles C4'-P-C4' energy: -29.472 flat angles P-C4'-P energy: -15.065 tors. eta vs tors. theta energy: -40.098 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: 6 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -485.748606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.748606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.459961 (E_RNA) where: Base-Base interactions energy: -371.580 where: short stacking energy: -137.451 Base-Backbone interact. energy: 0.313 local terms energy: -116.192956 where: bonds (distance) C4'-P energy: -6.835 bonds (distance) P-C4' energy: -22.725 flat angles C4'-P-C4' energy: -32.065 flat angles P-C4'-P energy: -20.496 tors. eta vs tors. theta energy: -34.072 Dist. restrs. and SS energy: 1.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -495.363023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.363023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.959193 (E_RNA) where: Base-Base interactions energy: -375.797 where: short stacking energy: -136.395 Base-Backbone interact. energy: 0.092 local terms energy: -121.253319 where: bonds (distance) C4'-P energy: -18.365 bonds (distance) P-C4' energy: -14.991 flat angles C4'-P-C4' energy: -27.231 flat angles P-C4'-P energy: -20.890 tors. eta vs tors. theta energy: -39.776 Dist. restrs. and SS energy: 1.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -609.383505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.383505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.488704 (E_RNA) where: Base-Base interactions energy: -438.364 where: short stacking energy: -164.755 Base-Backbone interact. energy: -0.005 local terms energy: -171.118903 where: bonds (distance) C4'-P energy: -28.905 bonds (distance) P-C4' energy: -28.458 flat angles C4'-P-C4' energy: -36.653 flat angles P-C4'-P energy: -26.351 tors. eta vs tors. theta energy: -50.752 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -602.718598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.718598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.814342 (E_RNA) where: Base-Base interactions energy: -429.921 where: short stacking energy: -166.695 Base-Backbone interact. energy: -0.004 local terms energy: -172.890342 where: bonds (distance) C4'-P energy: -30.780 bonds (distance) P-C4' energy: -31.073 flat angles C4'-P-C4' energy: -31.848 flat angles P-C4'-P energy: -26.515 tors. eta vs tors. theta energy: -52.675 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -588.269453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.269453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.535010 (E_RNA) where: Base-Base interactions energy: -433.795 where: short stacking energy: -167.032 Base-Backbone interact. energy: -0.001 local terms energy: -154.738872 where: bonds (distance) C4'-P energy: -21.502 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -31.283 flat angles P-C4'-P energy: -25.084 tors. eta vs tors. theta energy: -49.823 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -586.975659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.975659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.475013 (E_RNA) where: Base-Base interactions energy: -432.601 where: short stacking energy: -169.047 Base-Backbone interact. energy: -0.009 local terms energy: -154.864071 where: bonds (distance) C4'-P energy: -20.899 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -33.049 flat angles P-C4'-P energy: -25.787 tors. eta vs tors. theta energy: -47.969 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: 2 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -584.955753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.955753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.332529 (E_RNA) where: Base-Base interactions energy: -434.774 where: short stacking energy: -165.081 Base-Backbone interact. energy: -0.001 local terms energy: -150.565747 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -24.926 flat angles C4'-P-C4' energy: -30.967 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: -47.682 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -577.228441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.228441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.598909 (E_RNA) where: Base-Base interactions energy: -425.327 where: short stacking energy: -166.803 Base-Backbone interact. energy: -0.001 local terms energy: -152.271277 where: bonds (distance) C4'-P energy: -28.196 bonds (distance) P-C4' energy: -24.622 flat angles C4'-P-C4' energy: -30.640 flat angles P-C4'-P energy: -18.542 tors. eta vs tors. theta energy: -50.272 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: 479 Temperature: 1.200000 Total energy: -503.113369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.113369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.850216 (E_RNA) where: Base-Base interactions energy: -374.225 where: short stacking energy: -138.635 Base-Backbone interact. energy: -0.188 local terms energy: -133.985669 where: bonds (distance) C4'-P energy: -27.257 bonds (distance) P-C4' energy: -26.237 flat angles C4'-P-C4' energy: -28.414 flat angles P-C4'-P energy: -15.442 tors. eta vs tors. theta energy: -36.635 Dist. restrs. and SS energy: 1.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.548 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -489.926701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.926701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.976822 (E_RNA) where: Base-Base interactions energy: -372.723 where: short stacking energy: -137.954 Base-Backbone interact. energy: -0.040 local terms energy: -121.213750 where: bonds (distance) C4'-P energy: -18.060 bonds (distance) P-C4' energy: -17.369 flat angles C4'-P-C4' energy: -28.682 flat angles P-C4'-P energy: -20.551 tors. eta vs tors. theta energy: -36.552 Dist. restrs. and SS energy: 4.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -488.453217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.453217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.305345 (E_RNA) where: Base-Base interactions energy: -358.395 where: short stacking energy: -137.246 Base-Backbone interact. energy: -0.701 local terms energy: -132.209137 where: bonds (distance) C4'-P energy: -18.957 bonds (distance) P-C4' energy: -27.662 flat angles C4'-P-C4' energy: -27.904 flat angles P-C4'-P energy: -19.456 tors. eta vs tors. theta energy: -38.231 Dist. restrs. and SS energy: 2.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -486.214145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.214145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.087855 (E_RNA) where: Base-Base interactions energy: -371.807 where: short stacking energy: -129.204 Base-Backbone interact. energy: -1.551 local terms energy: -114.730328 where: bonds (distance) C4'-P energy: -17.607 bonds (distance) P-C4' energy: -24.780 flat angles C4'-P-C4' energy: -22.374 flat angles P-C4'-P energy: -14.702 tors. eta vs tors. theta energy: -35.266 Dist. restrs. and SS energy: 1.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -605.791106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.791106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.983055 (E_RNA) where: Base-Base interactions energy: -453.942 where: short stacking energy: -174.512 Base-Backbone interact. energy: -0.156 local terms energy: -151.885330 where: bonds (distance) C4'-P energy: -13.724 bonds (distance) P-C4' energy: -30.377 flat angles C4'-P-C4' energy: -33.514 flat angles P-C4'-P energy: -22.485 tors. eta vs tors. theta energy: -51.785 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: 10 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -598.973999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.973999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.360238 (E_RNA) where: Base-Base interactions energy: -436.722 where: short stacking energy: -166.716 Base-Backbone interact. energy: -0.001 local terms energy: -162.637949 where: bonds (distance) C4'-P energy: -28.169 bonds (distance) P-C4' energy: -22.887 flat angles C4'-P-C4' energy: -34.012 flat angles P-C4'-P energy: -27.288 tors. eta vs tors. theta energy: -50.282 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: 3, replica: 4 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -595.768834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.768834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.129674 (E_RNA) where: Base-Base interactions energy: -435.815 where: short stacking energy: -164.972 Base-Backbone interact. energy: -0.280 local terms energy: -160.035303 where: bonds (distance) C4'-P energy: -27.957 bonds (distance) P-C4' energy: -29.152 flat angles C4'-P-C4' energy: -31.986 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -49.718 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: 3 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -584.975387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.975387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.130258 (E_RNA) where: Base-Base interactions energy: -427.829 where: short stacking energy: -162.947 Base-Backbone interact. energy: -0.000 local terms energy: -157.300639 where: bonds (distance) C4'-P energy: -21.215 bonds (distance) P-C4' energy: -28.265 flat angles C4'-P-C4' energy: -33.761 flat angles P-C4'-P energy: -23.374 tors. eta vs tors. theta energy: -50.686 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: 480 Temperature: 1.100000 Total energy: -579.742107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.742107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.964633 (E_RNA) where: Base-Base interactions energy: -429.461 where: short stacking energy: -161.856 Base-Backbone interact. energy: -0.280 local terms energy: -150.222900 where: bonds (distance) C4'-P energy: -20.770 bonds (distance) P-C4' energy: -31.583 flat angles C4'-P-C4' energy: -29.594 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: -49.147 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: 2 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -580.291060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.291060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.611957 (E_RNA) where: Base-Base interactions energy: -421.601 where: short stacking energy: -164.531 Base-Backbone interact. energy: -0.291 local terms energy: -161.490963 where: bonds (distance) C4'-P energy: -28.756 bonds (distance) P-C4' energy: -30.051 flat angles C4'-P-C4' energy: -25.631 flat angles P-C4'-P energy: -26.050 tors. eta vs tors. theta energy: -51.002 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.772 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -507.515960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.515960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.102932 (E_RNA) where: Base-Base interactions energy: -372.579 where: short stacking energy: -134.260 Base-Backbone interact. energy: 0.945 local terms energy: -137.988999 where: bonds (distance) C4'-P energy: -22.847 bonds (distance) P-C4' energy: -28.175 flat angles C4'-P-C4' energy: -30.302 flat angles P-C4'-P energy: -19.305 tors. eta vs tors. theta energy: -37.361 Dist. restrs. and SS energy: 1.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.520 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -504.671293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.671293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.372426 (E_RNA) where: Base-Base interactions energy: -375.464 where: short stacking energy: -138.818 Base-Backbone interact. energy: -0.355 local terms energy: -131.552705 where: bonds (distance) C4'-P energy: -27.888 bonds (distance) P-C4' energy: -23.953 flat angles C4'-P-C4' energy: -25.992 flat angles P-C4'-P energy: -17.122 tors. eta vs tors. theta energy: -36.598 Dist. restrs. and SS energy: 2.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -492.550296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.550296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.114783 (E_RNA) where: Base-Base interactions energy: -380.156 where: short stacking energy: -136.753 Base-Backbone interact. energy: 8.831 local terms energy: -122.790270 where: bonds (distance) C4'-P energy: -21.943 bonds (distance) P-C4' energy: -20.436 flat angles C4'-P-C4' energy: -25.408 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: -36.346 Dist. restrs. and SS energy: 1.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -472.136803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.136803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.482579 (E_RNA) where: Base-Base interactions energy: -355.343 where: short stacking energy: -127.561 Base-Backbone interact. energy: -0.025 local terms energy: -118.114590 where: bonds (distance) C4'-P energy: -11.779 bonds (distance) P-C4' energy: -25.293 flat angles C4'-P-C4' energy: -21.665 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: -35.978 Dist. restrs. and SS energy: 1.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -598.292963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.292963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.570544 (E_RNA) where: Base-Base interactions energy: -440.267 where: short stacking energy: -168.791 Base-Backbone interact. energy: -0.005 local terms energy: -159.460952 where: bonds (distance) C4'-P energy: -29.090 bonds (distance) P-C4' energy: -25.548 flat angles C4'-P-C4' energy: -35.810 flat angles P-C4'-P energy: -19.146 tors. eta vs tors. theta energy: -49.866 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.162 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -595.894361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.894361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.308071 (E_RNA) where: Base-Base interactions energy: -439.100 where: short stacking energy: -166.293 Base-Backbone interact. energy: -0.239 local terms energy: -156.968574 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -26.449 flat angles C4'-P-C4' energy: -33.154 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -49.952 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -592.215870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.215870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.537533 (E_RNA) where: Base-Base interactions energy: -444.955 where: short stacking energy: -168.950 Base-Backbone interact. energy: -0.617 local terms energy: -146.965137 where: bonds (distance) C4'-P energy: -22.046 bonds (distance) P-C4' energy: -25.208 flat angles C4'-P-C4' energy: -31.315 flat angles P-C4'-P energy: -17.330 tors. eta vs tors. theta energy: -51.065 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: 5 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -598.510702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.510702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.666706 (E_RNA) where: Base-Base interactions energy: -438.664 where: short stacking energy: -167.732 Base-Backbone interact. energy: -0.632 local terms energy: -159.370563 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -27.283 flat angles C4'-P-C4' energy: -33.639 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: -52.193 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -579.014264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.014264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.615977 (E_RNA) where: Base-Base interactions energy: -427.016 where: short stacking energy: -160.866 Base-Backbone interact. energy: -0.007 local terms energy: -152.593757 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -24.432 flat angles C4'-P-C4' energy: -31.317 flat angles P-C4'-P energy: -23.378 tors. eta vs tors. theta energy: -50.216 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: 2 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -564.136494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.136494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.611359 (E_RNA) where: Base-Base interactions energy: -412.505 where: short stacking energy: -154.782 Base-Backbone interact. energy: -0.282 local terms energy: -151.824091 where: bonds (distance) C4'-P energy: -30.929 bonds (distance) P-C4' energy: -21.711 flat angles C4'-P-C4' energy: -29.161 flat angles P-C4'-P energy: -21.350 tors. eta vs tors. theta energy: -48.672 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: 9 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -518.156200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.156200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.214173 (E_RNA) where: Base-Base interactions energy: -385.534 where: short stacking energy: -139.778 Base-Backbone interact. energy: 3.171 local terms energy: -139.915600 where: bonds (distance) C4'-P energy: -20.881 bonds (distance) P-C4' energy: -30.150 flat angles C4'-P-C4' energy: -29.638 flat angles P-C4'-P energy: -18.385 tors. eta vs tors. theta energy: -40.862 Dist. restrs. and SS energy: 2.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.065 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -503.734263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.734263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.104014 (E_RNA) where: Base-Base interactions energy: -377.896 where: short stacking energy: -134.818 Base-Backbone interact. energy: 0.164 local terms energy: -129.372261 where: bonds (distance) C4'-P energy: -21.396 bonds (distance) P-C4' energy: -28.836 flat angles C4'-P-C4' energy: -23.527 flat angles P-C4'-P energy: -18.970 tors. eta vs tors. theta energy: -36.643 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: 9, replica: 6 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -488.500644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.500644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.483059 (E_RNA) where: Base-Base interactions energy: -363.572 where: short stacking energy: -133.013 Base-Backbone interact. energy: 1.945 local terms energy: -128.855594 where: bonds (distance) C4'-P energy: -18.335 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -18.382 tors. eta vs tors. theta energy: -34.358 Dist. restrs. and SS energy: 1.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -470.129541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.129541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.938024 (E_RNA) where: Base-Base interactions energy: -359.998 where: short stacking energy: -125.462 Base-Backbone interact. energy: 0.115 local terms energy: -119.055561 where: bonds (distance) C4'-P energy: -18.472 bonds (distance) P-C4' energy: -15.498 flat angles C4'-P-C4' energy: -29.129 flat angles P-C4'-P energy: -19.223 tors. eta vs tors. theta energy: -36.734 Dist. restrs. and SS energy: 8.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -605.722643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.722643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.884862 (E_RNA) where: Base-Base interactions energy: -434.851 where: short stacking energy: -162.293 Base-Backbone interact. energy: -0.000 local terms energy: -171.733286 where: bonds (distance) C4'-P energy: -29.137 bonds (distance) P-C4' energy: -32.695 flat angles C4'-P-C4' energy: -33.724 flat angles P-C4'-P energy: -25.330 tors. eta vs tors. theta energy: -50.847 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.700 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -600.289057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.289057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.448255 (E_RNA) where: Base-Base interactions energy: -429.977 where: short stacking energy: -162.473 Base-Backbone interact. energy: -0.001 local terms energy: -170.470535 where: bonds (distance) C4'-P energy: -27.538 bonds (distance) P-C4' energy: -31.457 flat angles C4'-P-C4' energy: -33.955 flat angles P-C4'-P energy: -27.398 tors. eta vs tors. theta energy: -50.122 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: 482 Temperature: 1.000000 Total energy: -590.240646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.240646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.600962 (E_RNA) where: Base-Base interactions energy: -432.376 where: short stacking energy: -163.898 Base-Backbone interact. energy: -0.005 local terms energy: -158.219793 where: bonds (distance) C4'-P energy: -22.193 bonds (distance) P-C4' energy: -26.183 flat angles C4'-P-C4' energy: -34.555 flat angles P-C4'-P energy: -24.435 tors. eta vs tors. theta energy: -50.853 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: 10 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -589.133816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.133816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.471458 (E_RNA) where: Base-Base interactions energy: -432.876 where: short stacking energy: -162.810 Base-Backbone interact. energy: -0.001 local terms energy: -156.594593 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -23.102 flat angles C4'-P-C4' energy: -33.438 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -51.290 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -578.835534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.835534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.265909 (E_RNA) where: Base-Base interactions energy: -428.374 where: short stacking energy: -160.356 Base-Backbone interact. energy: -0.002 local terms energy: -150.965610 where: bonds (distance) C4'-P energy: -28.677 bonds (distance) P-C4' energy: -25.889 flat angles C4'-P-C4' energy: -24.925 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -46.721 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -570.268093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.268093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.698999 (E_RNA) where: Base-Base interactions energy: -416.769 where: short stacking energy: -160.318 Base-Backbone interact. energy: -0.001 local terms energy: -153.929501 where: bonds (distance) C4'-P energy: -27.596 bonds (distance) P-C4' energy: -25.076 flat angles C4'-P-C4' energy: -30.261 flat angles P-C4'-P energy: -22.211 tors. eta vs tors. theta energy: -48.786 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: 1 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -527.622722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.622722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.303601 (E_RNA) where: Base-Base interactions energy: -393.127 where: short stacking energy: -148.174 Base-Backbone interact. energy: 0.195 local terms energy: -135.371716 where: bonds (distance) C4'-P energy: -27.534 bonds (distance) P-C4' energy: -22.392 flat angles C4'-P-C4' energy: -30.329 flat angles P-C4'-P energy: -19.982 tors. eta vs tors. theta energy: -35.134 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: 8, replica: 9 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -513.469754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.469754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.774273 (E_RNA) where: Base-Base interactions energy: -380.752 where: short stacking energy: -141.286 Base-Backbone interact. energy: 1.199 local terms energy: -136.505108 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -14.119 flat angles C4'-P-C4' energy: -31.721 flat angles P-C4'-P energy: -26.249 tors. eta vs tors. theta energy: -38.422 Dist. restrs. and SS energy: 1.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.283 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -499.443431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.443431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.914145 (E_RNA) where: Base-Base interactions energy: -380.279 where: short stacking energy: -132.954 Base-Backbone interact. energy: -0.024 local terms energy: -119.610898 where: bonds (distance) C4'-P energy: -19.344 bonds (distance) P-C4' energy: -21.356 flat angles C4'-P-C4' energy: -25.779 flat angles P-C4'-P energy: -14.847 tors. eta vs tors. theta energy: -38.284 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -485.807529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.807529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.386435 (E_RNA) where: Base-Base interactions energy: -364.939 where: short stacking energy: -137.330 Base-Backbone interact. energy: -0.697 local terms energy: -122.750688 where: bonds (distance) C4'-P energy: -20.945 bonds (distance) P-C4' energy: -22.578 flat angles C4'-P-C4' energy: -25.886 flat angles P-C4'-P energy: -16.920 tors. eta vs tors. theta energy: -36.421 Dist. restrs. and SS energy: 2.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -606.952618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.952618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.970116 (E_RNA) where: Base-Base interactions energy: -441.297 where: short stacking energy: -166.636 Base-Backbone interact. energy: -0.000 local terms energy: -165.684645 where: bonds (distance) C4'-P energy: -28.401 bonds (distance) P-C4' energy: -30.264 flat angles C4'-P-C4' energy: -33.113 flat angles P-C4'-P energy: -24.855 tors. eta vs tors. theta energy: -49.051 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -596.912391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.912391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.101342 (E_RNA) where: Base-Base interactions energy: -436.743 where: short stacking energy: -166.714 Base-Backbone interact. energy: -0.001 local terms energy: -160.357159 where: bonds (distance) C4'-P energy: -27.844 bonds (distance) P-C4' energy: -30.585 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -22.023 tors. eta vs tors. theta energy: -49.384 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -587.012267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.012267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.649412 (E_RNA) where: Base-Base interactions energy: -433.896 where: short stacking energy: -163.213 Base-Backbone interact. energy: -0.259 local terms energy: -153.648981 where: bonds (distance) C4'-P energy: -28.687 bonds (distance) P-C4' energy: -23.757 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -49.875 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -589.505224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.505224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.917217 (E_RNA) where: Base-Base interactions energy: -434.144 where: short stacking energy: -163.825 Base-Backbone interact. energy: -0.159 local terms energy: -156.062400 where: bonds (distance) C4'-P energy: -25.453 bonds (distance) P-C4' energy: -25.567 flat angles C4'-P-C4' energy: -33.891 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -47.594 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -572.969876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.969876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.157974 (E_RNA) where: Base-Base interactions energy: -429.626 where: short stacking energy: -160.152 Base-Backbone interact. energy: -0.288 local terms energy: -145.576533 where: bonds (distance) C4'-P energy: -19.281 bonds (distance) P-C4' energy: -24.624 flat angles C4'-P-C4' energy: -26.935 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -50.850 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.332 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -581.100268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.100268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.330944 (E_RNA) where: Base-Base interactions energy: -432.619 where: short stacking energy: -162.747 Base-Backbone interact. energy: -0.005 local terms energy: -148.706928 where: bonds (distance) C4'-P energy: -21.605 bonds (distance) P-C4' energy: -22.115 flat angles C4'-P-C4' energy: -31.985 flat angles P-C4'-P energy: -23.249 tors. eta vs tors. theta energy: -49.753 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -514.104640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.104640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.706131 (E_RNA) where: Base-Base interactions energy: -379.513 where: short stacking energy: -140.900 Base-Backbone interact. energy: 1.225 local terms energy: -137.418418 where: bonds (distance) C4'-P energy: -22.246 bonds (distance) P-C4' energy: -28.714 flat angles C4'-P-C4' energy: -32.634 flat angles P-C4'-P energy: -15.576 tors. eta vs tors. theta energy: -38.248 Dist. restrs. and SS energy: 1.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -518.417495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.417495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.992639 (E_RNA) where: Base-Base interactions energy: -395.103 where: short stacking energy: -140.268 Base-Backbone interact. energy: -0.567 local terms energy: -129.289029 where: bonds (distance) C4'-P energy: -12.888 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -32.422 flat angles P-C4'-P energy: -21.071 tors. eta vs tors. theta energy: -38.094 Dist. restrs. and SS energy: 2.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.967 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -489.274461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.274461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.159907 (E_RNA) where: Base-Base interactions energy: -354.207 where: short stacking energy: -126.711 Base-Backbone interact. energy: 0.473 local terms energy: -137.425540 where: bonds (distance) C4'-P energy: -31.621 bonds (distance) P-C4' energy: -22.632 flat angles C4'-P-C4' energy: -28.668 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -33.508 Dist. restrs. and SS energy: 1.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -472.950753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.950753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.099761 (E_RNA) where: Base-Base interactions energy: -361.333 where: short stacking energy: -132.480 Base-Backbone interact. energy: -0.616 local terms energy: -113.150521 where: bonds (distance) C4'-P energy: -15.952 bonds (distance) P-C4' energy: -20.911 flat angles C4'-P-C4' energy: -24.783 flat angles P-C4'-P energy: -14.494 tors. eta vs tors. theta energy: -37.011 Dist. restrs. and SS energy: 2.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -603.922296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.922296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.136127 (E_RNA) where: Base-Base interactions energy: -444.724 where: short stacking energy: -170.328 Base-Backbone interact. energy: -0.001 local terms energy: -159.850337 where: bonds (distance) C4'-P energy: -28.400 bonds (distance) P-C4' energy: -23.236 flat angles C4'-P-C4' energy: -33.693 flat angles P-C4'-P energy: -25.161 tors. eta vs tors. theta energy: -49.361 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.439 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -597.653178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.653178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.839902 (E_RNA) where: Base-Base interactions energy: -430.278 where: short stacking energy: -164.680 Base-Backbone interact. energy: -0.001 local terms energy: -167.561137 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -29.302 flat angles C4'-P-C4' energy: -36.231 flat angles P-C4'-P energy: -27.585 tors. eta vs tors. theta energy: -50.355 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -591.545380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.545380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.093479 (E_RNA) where: Base-Base interactions energy: -425.368 where: short stacking energy: -164.207 Base-Backbone interact. energy: 0.051 local terms energy: -167.250257 where: bonds (distance) C4'-P energy: -31.248 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -34.232 flat angles P-C4'-P energy: -24.485 tors. eta vs tors. theta energy: -50.238 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.475 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -584.019815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.019815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.500159 (E_RNA) where: Base-Base interactions energy: -423.843 where: short stacking energy: -161.538 Base-Backbone interact. energy: -0.122 local terms energy: -160.535203 where: bonds (distance) C4'-P energy: -22.916 bonds (distance) P-C4' energy: -29.855 flat angles C4'-P-C4' energy: -32.537 flat angles P-C4'-P energy: -25.663 tors. eta vs tors. theta energy: -49.564 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -568.851187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.851187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.607873 (E_RNA) where: Base-Base interactions energy: -424.648 where: short stacking energy: -163.646 Base-Backbone interact. energy: -0.007 local terms energy: -144.952408 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -20.819 flat angles C4'-P-C4' energy: -26.226 flat angles P-C4'-P energy: -22.816 tors. eta vs tors. theta energy: -48.711 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -569.910385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.910385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.156422 (E_RNA) where: Base-Base interactions energy: -422.656 where: short stacking energy: -157.662 Base-Backbone interact. energy: 0.690 local terms energy: -148.189669 where: bonds (distance) C4'-P energy: -24.714 bonds (distance) P-C4' energy: -24.857 flat angles C4'-P-C4' energy: -28.610 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -48.004 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: 9 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -509.986221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.986221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.665832 (E_RNA) where: Base-Base interactions energy: -382.383 where: short stacking energy: -134.902 Base-Backbone interact. energy: -0.224 local terms energy: -132.493635 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -21.953 flat angles C4'-P-C4' energy: -29.433 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -36.143 Dist. restrs. and SS energy: 2.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.435 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -510.476328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.476328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.864278 (E_RNA) where: Base-Base interactions energy: -388.543 where: short stacking energy: -139.268 Base-Backbone interact. energy: 0.900 local terms energy: -123.220722 where: bonds (distance) C4'-P energy: -20.982 bonds (distance) P-C4' energy: -18.739 flat angles C4'-P-C4' energy: -26.583 flat angles P-C4'-P energy: -20.670 tors. eta vs tors. theta energy: -36.246 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -493.821089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.821089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.899544 (E_RNA) where: Base-Base interactions energy: -375.203 where: short stacking energy: -144.269 Base-Backbone interact. energy: -1.490 local terms energy: -120.206603 where: bonds (distance) C4'-P energy: -12.004 bonds (distance) P-C4' energy: -28.061 flat angles C4'-P-C4' energy: -22.979 flat angles P-C4'-P energy: -21.006 tors. eta vs tors. theta energy: -36.156 Dist. restrs. and SS energy: 3.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -475.206494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.206494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.497870 (E_RNA) where: Base-Base interactions energy: -352.115 where: short stacking energy: -127.241 Base-Backbone interact. energy: 3.506 local terms energy: -129.522200 where: bonds (distance) C4'-P energy: -22.116 bonds (distance) P-C4' energy: -23.786 flat angles C4'-P-C4' energy: -29.586 flat angles P-C4'-P energy: -15.874 tors. eta vs tors. theta energy: -38.161 Dist. restrs. and SS energy: 2.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.633 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -597.361629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.361629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.364661 (E_RNA) where: Base-Base interactions energy: -432.135 where: short stacking energy: -165.449 Base-Backbone interact. energy: -0.001 local terms energy: -165.842066 where: bonds (distance) C4'-P energy: -32.830 bonds (distance) P-C4' energy: -29.106 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -50.020 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.613 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -595.154002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.154002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.247987 (E_RNA) where: Base-Base interactions energy: -435.562 where: short stacking energy: -163.086 Base-Backbone interact. energy: -0.003 local terms energy: -160.038100 where: bonds (distance) C4'-P energy: -28.868 bonds (distance) P-C4' energy: -28.009 flat angles C4'-P-C4' energy: -29.444 flat angles P-C4'-P energy: -22.828 tors. eta vs tors. theta energy: -50.889 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -600.938680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.938680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.176892 (E_RNA) where: Base-Base interactions energy: -436.819 where: short stacking energy: -165.527 Base-Backbone interact. energy: -0.002 local terms energy: -164.356589 where: bonds (distance) C4'-P energy: -23.559 bonds (distance) P-C4' energy: -29.746 flat angles C4'-P-C4' energy: -35.407 flat angles P-C4'-P energy: -24.639 tors. eta vs tors. theta energy: -51.006 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: 10 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -583.517537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.517537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.074803 (E_RNA) where: Base-Base interactions energy: -429.190 where: short stacking energy: -162.554 Base-Backbone interact. energy: -0.001 local terms energy: -154.883543 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -27.091 flat angles C4'-P-C4' energy: -29.608 flat angles P-C4'-P energy: -24.177 tors. eta vs tors. theta energy: -49.169 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: 2 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -563.610243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.610243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.158722 (E_RNA) where: Base-Base interactions energy: -420.447 where: short stacking energy: -157.028 Base-Backbone interact. energy: -0.001 local terms energy: -143.710769 where: bonds (distance) C4'-P energy: -18.857 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -27.848 flat angles P-C4'-P energy: -22.698 tors. eta vs tors. theta energy: -45.690 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -565.643910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.643910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.840636 (E_RNA) where: Base-Base interactions energy: -421.189 where: short stacking energy: -158.912 Base-Backbone interact. energy: -0.002 local terms energy: -144.649181 where: bonds (distance) C4'-P energy: -20.623 bonds (distance) P-C4' energy: -22.644 flat angles C4'-P-C4' energy: -29.699 flat angles P-C4'-P energy: -21.131 tors. eta vs tors. theta energy: -50.553 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: 485 Temperature: 1.200000 Total energy: -510.470581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.470581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.910775 (E_RNA) where: Base-Base interactions energy: -382.605 where: short stacking energy: -143.182 Base-Backbone interact. energy: -0.273 local terms energy: -133.872261 where: bonds (distance) C4'-P energy: -30.234 bonds (distance) P-C4' energy: -22.476 flat angles C4'-P-C4' energy: -27.275 flat angles P-C4'-P energy: -15.711 tors. eta vs tors. theta energy: -38.176 Dist. restrs. and SS energy: 4.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.840 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -494.468179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.468179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.665222 (E_RNA) where: Base-Base interactions energy: -370.595 where: short stacking energy: -133.667 Base-Backbone interact. energy: -1.021 local terms energy: -129.049052 where: bonds (distance) C4'-P energy: -16.401 bonds (distance) P-C4' energy: -27.628 flat angles C4'-P-C4' energy: -30.297 flat angles P-C4'-P energy: -19.629 tors. eta vs tors. theta energy: -35.093 Dist. restrs. and SS energy: 6.197 (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: 1 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -483.400724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.400724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.229739 (E_RNA) where: Base-Base interactions energy: -360.883 where: short stacking energy: -136.010 Base-Backbone interact. energy: 0.492 local terms energy: -125.838067 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -20.926 flat angles C4'-P-C4' energy: -31.611 flat angles P-C4'-P energy: -13.433 tors. eta vs tors. theta energy: -34.176 Dist. restrs. and SS energy: 2.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -464.161002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.161002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.928668 (E_RNA) where: Base-Base interactions energy: -356.963 where: short stacking energy: -126.914 Base-Backbone interact. energy: -1.005 local terms energy: -112.111791 where: bonds (distance) C4'-P energy: -15.461 bonds (distance) P-C4' energy: -16.414 flat angles C4'-P-C4' energy: -31.045 flat angles P-C4'-P energy: -18.380 tors. eta vs tors. theta energy: -30.812 Dist. restrs. and SS energy: 3.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.151 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -602.119993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.119993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.509133 (E_RNA) where: Base-Base interactions energy: -437.200 where: short stacking energy: -166.733 Base-Backbone interact. energy: 0.358 local terms energy: -165.667736 where: bonds (distance) C4'-P energy: -31.662 bonds (distance) P-C4' energy: -30.431 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -26.702 tors. eta vs tors. theta energy: -47.190 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -591.825104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.825104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.930011 (E_RNA) where: Base-Base interactions energy: -432.997 where: short stacking energy: -165.423 Base-Backbone interact. energy: -0.125 local terms energy: -158.957154 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -28.045 flat angles C4'-P-C4' energy: -32.035 flat angles P-C4'-P energy: -25.128 tors. eta vs tors. theta energy: -51.571 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -583.356378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.356378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.759389 (E_RNA) where: Base-Base interactions energy: -424.695 where: short stacking energy: -162.995 Base-Backbone interact. energy: -0.000 local terms energy: -159.064267 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -27.534 flat angles C4'-P-C4' energy: -32.834 flat angles P-C4'-P energy: -24.979 tors. eta vs tors. theta energy: -47.557 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: 4 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -588.178641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.178641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.457807 (E_RNA) where: Base-Base interactions energy: -430.146 where: short stacking energy: -165.404 Base-Backbone interact. energy: -0.002 local terms energy: -158.310174 where: bonds (distance) C4'-P energy: -27.927 bonds (distance) P-C4' energy: -28.300 flat angles C4'-P-C4' energy: -31.620 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -47.432 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -574.571219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.571219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.826716 (E_RNA) where: Base-Base interactions energy: -428.116 where: short stacking energy: -157.088 Base-Backbone interact. energy: -0.021 local terms energy: -152.050907 where: bonds (distance) C4'-P energy: -22.437 bonds (distance) P-C4' energy: -26.859 flat angles C4'-P-C4' energy: -31.525 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: -49.087 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.362 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -561.581644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.581644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.405148 (E_RNA) where: Base-Base interactions energy: -419.311 where: short stacking energy: -156.968 Base-Backbone interact. energy: -0.003 local terms energy: -143.090892 where: bonds (distance) C4'-P energy: -20.320 bonds (distance) P-C4' energy: -25.452 flat angles C4'-P-C4' energy: -28.147 flat angles P-C4'-P energy: -18.952 tors. eta vs tors. theta energy: -50.220 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: 7, replica: 9 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -517.024427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.024427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.198812 (E_RNA) where: Base-Base interactions energy: -394.544 where: short stacking energy: -145.698 Base-Backbone interact. energy: -0.065 local terms energy: -125.941534 where: bonds (distance) C4'-P energy: -16.316 bonds (distance) P-C4' energy: -16.754 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -18.380 tors. eta vs tors. theta energy: -42.886 Dist. restrs. and SS energy: 3.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -486.663385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.663385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.779691 (E_RNA) where: Base-Base interactions energy: -362.632 where: short stacking energy: -133.403 Base-Backbone interact. energy: 2.562 local terms energy: -129.709361 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -25.212 flat angles C4'-P-C4' energy: -28.880 flat angles P-C4'-P energy: -22.214 tors. eta vs tors. theta energy: -31.259 Dist. restrs. and SS energy: 3.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -480.106383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.106383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.943368 (E_RNA) where: Base-Base interactions energy: -365.057 where: short stacking energy: -136.428 Base-Backbone interact. energy: -0.439 local terms energy: -116.959617 where: bonds (distance) C4'-P energy: -24.729 bonds (distance) P-C4' energy: -6.378 flat angles C4'-P-C4' energy: -28.968 flat angles P-C4'-P energy: -20.082 tors. eta vs tors. theta energy: -36.803 Dist. restrs. and SS energy: 1.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.513 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -475.849820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.849820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.491505 (E_RNA) where: Base-Base interactions energy: -349.709 where: short stacking energy: -126.776 Base-Backbone interact. energy: 0.526 local terms energy: -130.308631 where: bonds (distance) C4'-P energy: -23.994 bonds (distance) P-C4' energy: -28.391 flat angles C4'-P-C4' energy: -25.079 flat angles P-C4'-P energy: -14.231 tors. eta vs tors. theta energy: -38.613 Dist. restrs. and SS energy: 3.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -598.877453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.877453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.261038 (E_RNA) where: Base-Base interactions energy: -431.987 where: short stacking energy: -161.210 Base-Backbone interact. energy: -0.000 local terms energy: -167.274133 where: bonds (distance) C4'-P energy: -28.171 bonds (distance) P-C4' energy: -32.679 flat angles C4'-P-C4' energy: -33.098 flat angles P-C4'-P energy: -23.971 tors. eta vs tors. theta energy: -49.356 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -590.782101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.782101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.064520 (E_RNA) where: Base-Base interactions energy: -434.071 where: short stacking energy: -162.251 Base-Backbone interact. energy: -0.001 local terms energy: -156.993190 where: bonds (distance) C4'-P energy: -27.960 bonds (distance) P-C4' energy: -24.343 flat angles C4'-P-C4' energy: -31.002 flat angles P-C4'-P energy: -24.931 tors. eta vs tors. theta energy: -48.758 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -582.352697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.352697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.877329 (E_RNA) where: Base-Base interactions energy: -427.570 where: short stacking energy: -163.062 Base-Backbone interact. energy: 0.502 local terms energy: -157.076102 where: bonds (distance) C4'-P energy: -28.415 bonds (distance) P-C4' energy: -24.077 flat angles C4'-P-C4' energy: -34.763 flat angles P-C4'-P energy: -19.899 tors. eta vs tors. theta energy: -49.923 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.267 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -586.927231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.927231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.982228 (E_RNA) where: Base-Base interactions energy: -432.057 where: short stacking energy: -163.372 Base-Backbone interact. energy: -0.006 local terms energy: -158.099599 where: bonds (distance) C4'-P energy: -23.768 bonds (distance) P-C4' energy: -28.598 flat angles C4'-P-C4' energy: -33.467 flat angles P-C4'-P energy: -21.894 tors. eta vs tors. theta energy: -50.372 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.180 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -583.644672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.644672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.893260 (E_RNA) where: Base-Base interactions energy: -424.533 where: short stacking energy: -159.906 Base-Backbone interact. energy: -0.008 local terms energy: -159.352437 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -27.493 flat angles C4'-P-C4' energy: -31.387 flat angles P-C4'-P energy: -25.101 tors. eta vs tors. theta energy: -50.383 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: 3 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -569.720473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.720473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.394424 (E_RNA) where: Base-Base interactions energy: -409.249 where: short stacking energy: -156.114 Base-Backbone interact. energy: -0.042 local terms energy: -161.103291 where: bonds (distance) C4'-P energy: -26.300 bonds (distance) P-C4' energy: -29.219 flat angles C4'-P-C4' energy: -31.730 flat angles P-C4'-P energy: -23.873 tors. eta vs tors. theta energy: -49.982 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: 7, replica: 9 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -520.286557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.286557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.487177 (E_RNA) where: Base-Base interactions energy: -379.458 where: short stacking energy: -134.270 Base-Backbone interact. energy: -1.030 local terms energy: -140.999409 where: bonds (distance) C4'-P energy: -26.681 bonds (distance) P-C4' energy: -27.157 flat angles C4'-P-C4' energy: -28.005 flat angles P-C4'-P energy: -18.857 tors. eta vs tors. theta energy: -40.299 Dist. restrs. and SS energy: 1.201 (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: 6 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -496.270715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.270715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.698011 (E_RNA) where: Base-Base interactions energy: -368.896 where: short stacking energy: -132.475 Base-Backbone interact. energy: 0.194 local terms energy: -129.996336 where: bonds (distance) C4'-P energy: -26.232 bonds (distance) P-C4' energy: -25.071 flat angles C4'-P-C4' energy: -21.003 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -34.603 Dist. restrs. and SS energy: 2.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -481.978442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.978442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.037222 (E_RNA) where: Base-Base interactions energy: -359.512 where: short stacking energy: -130.867 Base-Backbone interact. energy: -0.236 local terms energy: -126.289291 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -22.942 flat angles C4'-P-C4' energy: -26.670 flat angles P-C4'-P energy: -20.274 tors. eta vs tors. theta energy: -32.544 Dist. restrs. and SS energy: 4.059 (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: 487 Temperature: 1.350000 Total energy: -474.637057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.637057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.451759 (E_RNA) where: Base-Base interactions energy: -356.662 where: short stacking energy: -130.830 Base-Backbone interact. energy: -0.219 local terms energy: -119.570642 where: bonds (distance) C4'-P energy: -15.786 bonds (distance) P-C4' energy: -15.618 flat angles C4'-P-C4' energy: -32.241 flat angles P-C4'-P energy: -19.039 tors. eta vs tors. theta energy: -36.887 Dist. restrs. and SS energy: 1.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -600.139028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.139028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.268584 (E_RNA) where: Base-Base interactions energy: -436.379 where: short stacking energy: -166.078 Base-Backbone interact. energy: -0.000 local terms energy: -165.672532 where: bonds (distance) C4'-P energy: -28.081 bonds (distance) P-C4' energy: -27.205 flat angles C4'-P-C4' energy: -35.781 flat angles P-C4'-P energy: -25.501 tors. eta vs tors. theta energy: -49.104 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.783 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -592.327019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.327019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.477941 (E_RNA) where: Base-Base interactions energy: -436.350 where: short stacking energy: -162.851 Base-Backbone interact. energy: -0.004 local terms energy: -156.551757 where: bonds (distance) C4'-P energy: -18.797 bonds (distance) P-C4' energy: -32.597 flat angles C4'-P-C4' energy: -30.241 flat angles P-C4'-P energy: -25.363 tors. eta vs tors. theta energy: -49.555 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -589.549340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.549340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.948572 (E_RNA) where: Base-Base interactions energy: -431.236 where: short stacking energy: -166.532 Base-Backbone interact. energy: -0.058 local terms energy: -159.337481 where: bonds (distance) C4'-P energy: -30.051 bonds (distance) P-C4' energy: -24.736 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -21.065 tors. eta vs tors. theta energy: -51.772 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.682 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -579.686523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.686523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.884739 (E_RNA) where: Base-Base interactions energy: -418.334 where: short stacking energy: -150.624 Base-Backbone interact. energy: -0.310 local terms energy: -161.240582 where: bonds (distance) C4'-P energy: -25.499 bonds (distance) P-C4' energy: -32.974 flat angles C4'-P-C4' energy: -29.981 flat angles P-C4'-P energy: -25.122 tors. eta vs tors. theta energy: -47.666 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -570.734361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.734361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.321984 (E_RNA) where: Base-Base interactions energy: -415.777 where: short stacking energy: -157.452 Base-Backbone interact. energy: -0.002 local terms energy: -155.543070 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -26.513 flat angles C4'-P-C4' energy: -29.743 flat angles P-C4'-P energy: -24.225 tors. eta vs tors. theta energy: -49.689 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -568.811921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.811921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.311206 (E_RNA) where: Base-Base interactions energy: -413.247 where: short stacking energy: -158.961 Base-Backbone interact. energy: -0.010 local terms energy: -156.054129 where: bonds (distance) C4'-P energy: -29.322 bonds (distance) P-C4' energy: -17.369 flat angles C4'-P-C4' energy: -31.738 flat angles P-C4'-P energy: -26.222 tors. eta vs tors. theta energy: -51.403 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -520.807139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.807139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.360163 (E_RNA) where: Base-Base interactions energy: -391.787 where: short stacking energy: -143.811 Base-Backbone interact. energy: -0.038 local terms energy: -132.623361 where: bonds (distance) C4'-P energy: -21.129 bonds (distance) P-C4' energy: -26.180 flat angles C4'-P-C4' energy: -26.375 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: -37.390 Dist. restrs. and SS energy: 2.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.088 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -506.683996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.683996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.351202 (E_RNA) where: Base-Base interactions energy: -370.737 where: short stacking energy: -135.682 Base-Backbone interact. energy: 0.911 local terms energy: -138.525396 where: bonds (distance) C4'-P energy: -21.905 bonds (distance) P-C4' energy: -27.158 flat angles C4'-P-C4' energy: -28.630 flat angles P-C4'-P energy: -23.681 tors. eta vs tors. theta energy: -37.152 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: 9, replica: 1 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -483.564579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.564579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.415274 (E_RNA) where: Base-Base interactions energy: -361.828 where: short stacking energy: -139.258 Base-Backbone interact. energy: -0.042 local terms energy: -124.544808 where: bonds (distance) C4'-P energy: -27.459 bonds (distance) P-C4' energy: -22.351 flat angles C4'-P-C4' energy: -25.950 flat angles P-C4'-P energy: -15.626 tors. eta vs tors. theta energy: -33.159 Dist. restrs. and SS energy: 2.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -498.366903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.366903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.917741 (E_RNA) where: Base-Base interactions energy: -372.294 where: short stacking energy: -131.327 Base-Backbone interact. energy: 2.670 local terms energy: -131.293434 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -25.484 flat angles P-C4'-P energy: -18.399 tors. eta vs tors. theta energy: -36.473 Dist. restrs. and SS energy: 2.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -606.857649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.857649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.074848 (E_RNA) where: Base-Base interactions energy: -439.032 where: short stacking energy: -164.731 Base-Backbone interact. energy: -0.122 local terms energy: -168.807823 where: bonds (distance) C4'-P energy: -26.037 bonds (distance) P-C4' energy: -29.034 flat angles C4'-P-C4' energy: -35.751 flat angles P-C4'-P energy: -26.991 tors. eta vs tors. theta energy: -50.995 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.887 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -591.370078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.370078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.581359 (E_RNA) where: Base-Base interactions energy: -418.707 where: short stacking energy: -155.593 Base-Backbone interact. energy: -0.279 local terms energy: -172.642639 where: bonds (distance) C4'-P energy: -34.389 bonds (distance) P-C4' energy: -30.976 flat angles C4'-P-C4' energy: -33.060 flat angles P-C4'-P energy: -24.211 tors. eta vs tors. theta energy: -50.006 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -586.331803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.331803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.561015 (E_RNA) where: Base-Base interactions energy: -428.412 where: short stacking energy: -161.457 Base-Backbone interact. energy: 0.229 local terms energy: -158.821423 where: bonds (distance) C4'-P energy: -22.055 bonds (distance) P-C4' energy: -32.548 flat angles C4'-P-C4' energy: -31.379 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -49.725 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -585.357241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.357241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.673794 (E_RNA) where: Base-Base interactions energy: -433.593 where: short stacking energy: -165.315 Base-Backbone interact. energy: -0.002 local terms energy: -152.078988 where: bonds (distance) C4'-P energy: -23.975 bonds (distance) P-C4' energy: -26.941 flat angles C4'-P-C4' energy: -28.035 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -51.692 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -569.262451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.262451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.434111 (E_RNA) where: Base-Base interactions energy: -424.929 where: short stacking energy: -157.443 Base-Backbone interact. energy: -0.860 local terms energy: -143.645258 where: bonds (distance) C4'-P energy: -24.895 bonds (distance) P-C4' energy: -20.372 flat angles C4'-P-C4' energy: -31.901 flat angles P-C4'-P energy: -15.331 tors. eta vs tors. theta energy: -51.146 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -568.931577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.931577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.522725 (E_RNA) where: Base-Base interactions energy: -415.529 where: short stacking energy: -160.846 Base-Backbone interact. energy: -0.637 local terms energy: -153.357373 where: bonds (distance) C4'-P energy: -33.706 bonds (distance) P-C4' energy: -15.272 flat angles C4'-P-C4' energy: -34.033 flat angles P-C4'-P energy: -21.272 tors. eta vs tors. theta energy: -49.074 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: 7, replica: 9 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -502.502676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.502676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.285280 (E_RNA) where: Base-Base interactions energy: -378.040 where: short stacking energy: -141.357 Base-Backbone interact. energy: 0.146 local terms energy: -126.513173 where: bonds (distance) C4'-P energy: -22.188 bonds (distance) P-C4' energy: -21.302 flat angles C4'-P-C4' energy: -22.015 flat angles P-C4'-P energy: -24.383 tors. eta vs tors. theta energy: -36.625 Dist. restrs. and SS energy: 1.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -486.343771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.343771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.187900 (E_RNA) where: Base-Base interactions energy: -362.888 where: short stacking energy: -133.360 Base-Backbone interact. energy: -0.488 local terms energy: -125.812140 where: bonds (distance) C4'-P energy: -16.057 bonds (distance) P-C4' energy: -28.636 flat angles C4'-P-C4' energy: -27.408 flat angles P-C4'-P energy: -21.585 tors. eta vs tors. theta energy: -32.126 Dist. restrs. and SS energy: 2.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -461.639003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.639003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.603531 (E_RNA) where: Base-Base interactions energy: -339.921 where: short stacking energy: -131.829 Base-Backbone interact. energy: 0.389 local terms energy: -128.071757 where: bonds (distance) C4'-P energy: -22.489 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -27.593 flat angles P-C4'-P energy: -20.143 tors. eta vs tors. theta energy: -32.250 Dist. restrs. and SS energy: 5.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -489.366731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.366731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.929874 (E_RNA) where: Base-Base interactions energy: -369.180 where: short stacking energy: -136.561 Base-Backbone interact. energy: 2.293 local terms energy: -124.042918 where: bonds (distance) C4'-P energy: -18.018 bonds (distance) P-C4' energy: -17.155 flat angles C4'-P-C4' energy: -33.042 flat angles P-C4'-P energy: -19.534 tors. eta vs tors. theta energy: -36.293 Dist. restrs. and SS energy: 1.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -596.029281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.029281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.597029 (E_RNA) where: Base-Base interactions energy: -433.821 where: short stacking energy: -166.456 Base-Backbone interact. energy: -0.124 local terms energy: -162.651626 where: bonds (distance) C4'-P energy: -35.616 bonds (distance) P-C4' energy: -25.305 flat angles C4'-P-C4' energy: -35.547 flat angles P-C4'-P energy: -16.002 tors. eta vs tors. theta energy: -50.182 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -595.392887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.392887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.565000 (E_RNA) where: Base-Base interactions energy: -432.362 where: short stacking energy: -166.132 Base-Backbone interact. energy: -0.013 local terms energy: -163.616355 where: bonds (distance) C4'-P energy: -27.590 bonds (distance) P-C4' energy: -23.729 flat angles C4'-P-C4' energy: -34.537 flat angles P-C4'-P energy: -27.920 tors. eta vs tors. theta energy: -49.839 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -591.536297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.536297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.759516 (E_RNA) where: Base-Base interactions energy: -434.534 where: short stacking energy: -168.063 Base-Backbone interact. energy: -0.009 local terms energy: -157.216163 where: bonds (distance) C4'-P energy: -26.559 bonds (distance) P-C4' energy: -22.221 flat angles C4'-P-C4' energy: -31.687 flat angles P-C4'-P energy: -26.974 tors. eta vs tors. theta energy: -49.775 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: 4, replica: 4 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -591.965337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.965337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.147242 (E_RNA) where: Base-Base interactions energy: -431.921 where: short stacking energy: -162.079 Base-Backbone interact. energy: -0.005 local terms energy: -160.221915 where: bonds (distance) C4'-P energy: -28.535 bonds (distance) P-C4' energy: -26.358 flat angles C4'-P-C4' energy: -33.129 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -50.670 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -585.122383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.122383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.271997 (E_RNA) where: Base-Base interactions energy: -432.985 where: short stacking energy: -162.566 Base-Backbone interact. energy: -1.066 local terms energy: -151.220476 where: bonds (distance) C4'-P energy: -26.300 bonds (distance) P-C4' energy: -23.749 flat angles C4'-P-C4' energy: -27.457 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -50.729 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -581.592715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.592715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.110285 (E_RNA) where: Base-Base interactions energy: -431.332 where: short stacking energy: -163.127 Base-Backbone interact. energy: -0.124 local terms energy: -150.654897 where: bonds (distance) C4'-P energy: -26.265 bonds (distance) P-C4' energy: -23.257 flat angles C4'-P-C4' energy: -27.115 flat angles P-C4'-P energy: -22.167 tors. eta vs tors. theta energy: -51.851 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -500.007789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.007789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.548303 (E_RNA) where: Base-Base interactions energy: -371.908 where: short stacking energy: -131.015 Base-Backbone interact. energy: -0.284 local terms energy: -130.355556 where: bonds (distance) C4'-P energy: -27.383 bonds (distance) P-C4' energy: -16.299 flat angles C4'-P-C4' energy: -26.728 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -38.188 Dist. restrs. and SS energy: 2.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -504.362625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.362625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.368030 (E_RNA) where: Base-Base interactions energy: -380.586 where: short stacking energy: -146.884 Base-Backbone interact. energy: 1.619 local terms energy: -127.401744 where: bonds (distance) C4'-P energy: -16.917 bonds (distance) P-C4' energy: -24.745 flat angles C4'-P-C4' energy: -29.298 flat angles P-C4'-P energy: -20.498 tors. eta vs tors. theta energy: -35.944 Dist. restrs. and SS energy: 2.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -490.380520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.380520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.448249 (E_RNA) where: Base-Base interactions energy: -361.529 where: short stacking energy: -131.320 Base-Backbone interact. energy: -0.431 local terms energy: -131.488811 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -23.783 flat angles C4'-P-C4' energy: -25.133 flat angles P-C4'-P energy: -20.524 tors. eta vs tors. theta energy: -37.010 Dist. restrs. and SS energy: 3.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -478.220478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.220478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.659041 (E_RNA) where: Base-Base interactions energy: -363.958 where: short stacking energy: -138.601 Base-Backbone interact. energy: 2.411 local terms energy: -120.111232 where: bonds (distance) C4'-P energy: -18.208 bonds (distance) P-C4' energy: -21.213 flat angles C4'-P-C4' energy: -21.787 flat angles P-C4'-P energy: -19.682 tors. eta vs tors. theta energy: -39.221 Dist. restrs. and SS energy: 3.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -612.918489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.918489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.041948 (E_RNA) where: Base-Base interactions energy: -448.456 where: short stacking energy: -168.396 Base-Backbone interact. energy: -0.001 local terms energy: -165.227705 where: bonds (distance) C4'-P energy: -29.209 bonds (distance) P-C4' energy: -28.461 flat angles C4'-P-C4' energy: -32.143 flat angles P-C4'-P energy: -24.390 tors. eta vs tors. theta energy: -51.025 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.642 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -594.115158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.115158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.840467 (E_RNA) where: Base-Base interactions energy: -429.669 where: short stacking energy: -167.978 Base-Backbone interact. energy: -0.002 local terms energy: -165.169543 where: bonds (distance) C4'-P energy: -30.307 bonds (distance) P-C4' energy: -28.222 flat angles C4'-P-C4' energy: -32.829 flat angles P-C4'-P energy: -24.180 tors. eta vs tors. theta energy: -49.630 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: 3, replica: 8 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -590.040938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.040938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.107815 (E_RNA) where: Base-Base interactions energy: -427.579 where: short stacking energy: -161.064 Base-Backbone interact. energy: -0.242 local terms energy: -162.489040 where: bonds (distance) C4'-P energy: -25.691 bonds (distance) P-C4' energy: -28.146 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -28.152 tors. eta vs tors. theta energy: -48.805 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -588.584293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.584293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.231994 (E_RNA) where: Base-Base interactions energy: -425.399 where: short stacking energy: -164.545 Base-Backbone interact. energy: -0.381 local terms energy: -163.452536 where: bonds (distance) C4'-P energy: -27.493 bonds (distance) P-C4' energy: -33.872 flat angles C4'-P-C4' energy: -31.744 flat angles P-C4'-P energy: -22.976 tors. eta vs tors. theta energy: -47.367 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: 5, replica: 3 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -583.385712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.385712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.567855 (E_RNA) where: Base-Base interactions energy: -421.175 where: short stacking energy: -161.284 Base-Backbone interact. energy: -0.002 local terms energy: -162.390940 where: bonds (distance) C4'-P energy: -30.086 bonds (distance) P-C4' energy: -29.860 flat angles C4'-P-C4' energy: -31.259 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -49.327 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: 2 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -569.114517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.114517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.173939 (E_RNA) where: Base-Base interactions energy: -424.025 where: short stacking energy: -159.933 Base-Backbone interact. energy: -0.006 local terms energy: -145.802257 where: bonds (distance) C4'-P energy: -16.927 bonds (distance) P-C4' energy: -27.463 flat angles C4'-P-C4' energy: -29.813 flat angles P-C4'-P energy: -24.587 tors. eta vs tors. theta energy: -47.012 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.659 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -508.429905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.429905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.074252 (E_RNA) where: Base-Base interactions energy: -377.570 where: short stacking energy: -139.432 Base-Backbone interact. energy: 4.962 local terms energy: -137.466121 where: bonds (distance) C4'-P energy: -21.208 bonds (distance) P-C4' energy: -26.591 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -18.809 tors. eta vs tors. theta energy: -38.898 Dist. restrs. and SS energy: 1.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -496.956922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.956922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.573263 (E_RNA) where: Base-Base interactions energy: -379.087 where: short stacking energy: -142.164 Base-Backbone interact. energy: -0.948 local terms energy: -119.027019 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -19.563 flat angles C4'-P-C4' energy: -21.732 flat angles P-C4'-P energy: -15.682 tors. eta vs tors. theta energy: -39.472 Dist. restrs. and SS energy: 1.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.489 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -476.481663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.481663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.332597 (E_RNA) where: Base-Base interactions energy: -357.804 where: short stacking energy: -137.502 Base-Backbone interact. energy: -2.743 local terms energy: -121.785636 where: bonds (distance) C4'-P energy: -18.736 bonds (distance) P-C4' energy: -24.570 flat angles C4'-P-C4' energy: -28.933 flat angles P-C4'-P energy: -14.225 tors. eta vs tors. theta energy: -35.323 Dist. restrs. and SS energy: 5.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -477.635125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.635125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.731986 (E_RNA) where: Base-Base interactions energy: -350.402 where: short stacking energy: -133.567 Base-Backbone interact. energy: -0.565 local terms energy: -131.765123 where: bonds (distance) C4'-P energy: -22.617 bonds (distance) P-C4' energy: -27.053 flat angles C4'-P-C4' energy: -23.233 flat angles P-C4'-P energy: -18.741 tors. eta vs tors. theta energy: -40.122 Dist. restrs. and SS energy: 5.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -605.566993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.566993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.848559 (E_RNA) where: Base-Base interactions energy: -440.439 where: short stacking energy: -166.701 Base-Backbone interact. energy: -0.045 local terms energy: -165.365228 where: bonds (distance) C4'-P energy: -29.767 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -31.642 flat angles P-C4'-P energy: -26.115 tors. eta vs tors. theta energy: -50.343 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -597.741453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.741453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.864837 (E_RNA) where: Base-Base interactions energy: -440.270 where: short stacking energy: -164.582 Base-Backbone interact. energy: -0.002 local terms energy: -157.592473 where: bonds (distance) C4'-P energy: -28.848 bonds (distance) P-C4' energy: -28.836 flat angles C4'-P-C4' energy: -27.747 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -51.054 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: 8 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -597.964327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.964327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.062409 (E_RNA) where: Base-Base interactions energy: -432.271 where: short stacking energy: -164.330 Base-Backbone interact. energy: -0.279 local terms energy: -166.057498 where: bonds (distance) C4'-P energy: -22.083 bonds (distance) P-C4' energy: -34.381 flat angles C4'-P-C4' energy: -30.845 flat angles P-C4'-P energy: -29.240 tors. eta vs tors. theta energy: -49.509 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.546 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -579.114700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.114700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.451198 (E_RNA) where: Base-Base interactions energy: -429.802 where: short stacking energy: -164.497 Base-Backbone interact. energy: -0.286 local terms energy: -149.363451 where: bonds (distance) C4'-P energy: -22.727 bonds (distance) P-C4' energy: -34.202 flat angles C4'-P-C4' energy: -24.901 flat angles P-C4'-P energy: -22.209 tors. eta vs tors. theta energy: -45.325 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: 3 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -579.244702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.244702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.425452 (E_RNA) where: Base-Base interactions energy: -426.881 where: short stacking energy: -159.426 Base-Backbone interact. energy: -0.002 local terms energy: -152.543002 where: bonds (distance) C4'-P energy: -24.286 bonds (distance) P-C4' energy: -29.543 flat angles C4'-P-C4' energy: -28.622 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -45.805 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -564.662411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.662411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.420651 (E_RNA) where: Base-Base interactions energy: -411.715 where: short stacking energy: -153.790 Base-Backbone interact. energy: -0.002 local terms energy: -153.785389 where: bonds (distance) C4'-P energy: -22.047 bonds (distance) P-C4' energy: -32.203 flat angles C4'-P-C4' energy: -33.763 flat angles P-C4'-P energy: -18.850 tors. eta vs tors. theta energy: -46.923 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -497.880575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.880575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.737935 (E_RNA) where: Base-Base interactions energy: -373.571 where: short stacking energy: -139.176 Base-Backbone interact. energy: -0.609 local terms energy: -125.731261 where: bonds (distance) C4'-P energy: -23.522 bonds (distance) P-C4' energy: -21.528 flat angles C4'-P-C4' energy: -26.147 flat angles P-C4'-P energy: -19.985 tors. eta vs tors. theta energy: -34.549 Dist. restrs. and SS energy: 1.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -508.623801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.623801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.879779 (E_RNA) where: Base-Base interactions energy: -373.790 where: short stacking energy: -134.794 Base-Backbone interact. energy: -1.445 local terms energy: -136.731667 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -23.836 flat angles C4'-P-C4' energy: -29.805 flat angles P-C4'-P energy: -18.728 tors. eta vs tors. theta energy: -40.310 Dist. restrs. and SS energy: 3.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -471.523774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.523774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.374712 (E_RNA) where: Base-Base interactions energy: -352.323 where: short stacking energy: -132.175 Base-Backbone interact. energy: -1.056 local terms energy: -123.995544 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -27.267 flat angles C4'-P-C4' energy: -24.722 flat angles P-C4'-P energy: -19.621 tors. eta vs tors. theta energy: -28.779 Dist. restrs. and SS energy: 5.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -481.628593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.628593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.933654 (E_RNA) where: Base-Base interactions energy: -375.592 where: short stacking energy: -137.689 Base-Backbone interact. energy: -0.164 local terms energy: -108.177438 where: bonds (distance) C4'-P energy: -22.716 bonds (distance) P-C4' energy: -20.827 flat angles C4'-P-C4' energy: -17.397 flat angles P-C4'-P energy: -13.723 tors. eta vs tors. theta energy: -33.514 Dist. restrs. and SS energy: 2.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -596.439359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.439359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.607621 (E_RNA) where: Base-Base interactions energy: -432.142 where: short stacking energy: -162.823 Base-Backbone interact. energy: -0.002 local terms energy: -164.489013 where: bonds (distance) C4'-P energy: -33.492 bonds (distance) P-C4' energy: -24.508 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -24.951 tors. eta vs tors. theta energy: -50.833 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -599.657948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.657948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.777484 (E_RNA) where: Base-Base interactions energy: -435.871 where: short stacking energy: -167.495 Base-Backbone interact. energy: -0.003 local terms energy: -163.903825 where: bonds (distance) C4'-P energy: -28.835 bonds (distance) P-C4' energy: -29.108 flat angles C4'-P-C4' energy: -32.916 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -49.666 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: 8 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -587.899482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.899482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.139637 (E_RNA) where: Base-Base interactions energy: -438.000 where: short stacking energy: -164.986 Base-Backbone interact. energy: -0.017 local terms energy: -152.617861 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -27.993 flat angles C4'-P-C4' energy: -28.850 flat angles P-C4'-P energy: -19.457 tors. eta vs tors. theta energy: -51.031 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.495 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -582.441466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.441466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.130500 (E_RNA) where: Base-Base interactions energy: -424.860 where: short stacking energy: -163.434 Base-Backbone interact. energy: -0.000 local terms energy: -158.270047 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -33.945 flat angles C4'-P-C4' energy: -29.740 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -47.229 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: 5, replica: 4 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -583.096892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.096892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.898709 (E_RNA) where: Base-Base interactions energy: -430.855 where: short stacking energy: -161.384 Base-Backbone interact. energy: -0.245 local terms energy: -152.799195 where: bonds (distance) C4'-P energy: -22.953 bonds (distance) P-C4' energy: -25.251 flat angles C4'-P-C4' energy: -32.026 flat angles P-C4'-P energy: -24.547 tors. eta vs tors. theta energy: -48.022 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: 6, replica: 2 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -584.766868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.766868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.858451 (E_RNA) where: Base-Base interactions energy: -434.975 where: short stacking energy: -163.627 Base-Backbone interact. energy: -0.004 local terms energy: -151.365279 where: bonds (distance) C4'-P energy: -25.284 bonds (distance) P-C4' energy: -24.552 flat angles C4'-P-C4' energy: -33.138 flat angles P-C4'-P energy: -21.618 tors. eta vs tors. theta energy: -46.773 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.486 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -501.050914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.050914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.902318 (E_RNA) where: Base-Base interactions energy: -365.376 where: short stacking energy: -137.572 Base-Backbone interact. energy: -0.312 local terms energy: -139.213681 where: bonds (distance) C4'-P energy: -24.759 bonds (distance) P-C4' energy: -30.758 flat angles C4'-P-C4' energy: -25.016 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: -38.060 Dist. restrs. and SS energy: 3.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -505.374185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.374185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.774498 (E_RNA) where: Base-Base interactions energy: -378.869 where: short stacking energy: -141.238 Base-Backbone interact. energy: -0.865 local terms energy: -127.216322 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -21.673 flat angles C4'-P-C4' energy: -27.429 flat angles P-C4'-P energy: -15.324 tors. eta vs tors. theta energy: -38.680 Dist. restrs. and SS energy: 1.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -487.272426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.272426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.596556 (E_RNA) where: Base-Base interactions energy: -364.277 where: short stacking energy: -131.586 Base-Backbone interact. energy: 0.261 local terms energy: -124.580342 where: bonds (distance) C4'-P energy: -21.496 bonds (distance) P-C4' energy: -18.835 flat angles C4'-P-C4' energy: -23.757 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -37.371 Dist. restrs. and SS energy: 1.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -475.130957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.130957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.180788 (E_RNA) where: Base-Base interactions energy: -350.650 where: short stacking energy: -129.705 Base-Backbone interact. energy: 0.091 local terms energy: -129.622389 where: bonds (distance) C4'-P energy: -21.234 bonds (distance) P-C4' energy: -25.384 flat angles C4'-P-C4' energy: -26.568 flat angles P-C4'-P energy: -20.339 tors. eta vs tors. theta energy: -36.097 Dist. restrs. and SS energy: 5.050 (S_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: 494 Temperature: 0.900000 Total energy: -598.567142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.567142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.185660 (E_RNA) where: Base-Base interactions energy: -437.995 where: short stacking energy: -164.776 Base-Backbone interact. energy: -0.001 local terms energy: -161.190289 where: bonds (distance) C4'-P energy: -27.680 bonds (distance) P-C4' energy: -28.211 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -23.806 tors. eta vs tors. theta energy: -49.400 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -599.838861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.838861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.859315 (E_RNA) where: Base-Base interactions energy: -433.273 where: short stacking energy: -163.512 Base-Backbone interact. energy: -0.533 local terms energy: -166.598502 where: bonds (distance) C4'-P energy: -31.558 bonds (distance) P-C4' energy: -29.330 flat angles C4'-P-C4' energy: -32.024 flat angles P-C4'-P energy: -25.673 tors. eta vs tors. theta energy: -48.014 Dist. restrs. and SS energy: 0.020 (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: 8 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -584.921304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.921304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.306729 (E_RNA) where: Base-Base interactions energy: -426.681 where: short stacking energy: -165.585 Base-Backbone interact. energy: -0.001 local terms energy: -158.625138 where: bonds (distance) C4'-P energy: -26.681 bonds (distance) P-C4' energy: -25.894 flat angles C4'-P-C4' energy: -34.486 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: -50.166 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: 3 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -590.648778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.648778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.820111 (E_RNA) where: Base-Base interactions energy: -432.392 where: short stacking energy: -164.991 Base-Backbone interact. energy: -0.291 local terms energy: -158.137275 where: bonds (distance) C4'-P energy: -26.736 bonds (distance) P-C4' energy: -26.439 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -24.343 tors. eta vs tors. theta energy: -48.757 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: 494 Temperature: 1.100000 Total energy: -581.251998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.251998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.074747 (E_RNA) where: Base-Base interactions energy: -417.020 where: short stacking energy: -161.104 Base-Backbone interact. energy: -0.156 local terms energy: -164.898617 where: bonds (distance) C4'-P energy: -25.901 bonds (distance) P-C4' energy: -32.193 flat angles C4'-P-C4' energy: -32.625 flat angles P-C4'-P energy: -24.063 tors. eta vs tors. theta energy: -50.117 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -562.803552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.803552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.981313 (E_RNA) where: Base-Base interactions energy: -420.608 where: short stacking energy: -155.553 Base-Backbone interact. energy: -0.051 local terms energy: -142.376615 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -22.463 flat angles C4'-P-C4' energy: -29.568 flat angles P-C4'-P energy: -16.453 tors. eta vs tors. theta energy: -49.599 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -531.290957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.290957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.704907 (E_RNA) where: Base-Base interactions energy: -397.969 where: short stacking energy: -142.677 Base-Backbone interact. energy: -0.623 local terms energy: -136.460625 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -23.177 flat angles C4'-P-C4' energy: -29.249 flat angles P-C4'-P energy: -24.429 tors. eta vs tors. theta energy: -37.346 Dist. restrs. and SS energy: 3.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -500.869006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.869006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.060455 (E_RNA) where: Base-Base interactions energy: -364.593 where: short stacking energy: -132.910 Base-Backbone interact. energy: -0.919 local terms energy: -137.548884 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -26.555 flat angles P-C4'-P energy: -21.024 tors. eta vs tors. theta energy: -38.180 Dist. restrs. and SS energy: 2.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -482.265852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.265852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.768162 (E_RNA) where: Base-Base interactions energy: -366.142 where: short stacking energy: -133.788 Base-Backbone interact. energy: 1.777 local terms energy: -119.402898 where: bonds (distance) C4'-P energy: -22.979 bonds (distance) P-C4' energy: -25.950 flat angles C4'-P-C4' energy: -24.721 flat angles P-C4'-P energy: -11.538 tors. eta vs tors. theta energy: -34.215 Dist. restrs. and SS energy: 1.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -480.388799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.388799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.517634 (E_RNA) where: Base-Base interactions energy: -366.629 where: short stacking energy: -139.229 Base-Backbone interact. energy: 1.899 local terms energy: -119.787871 where: bonds (distance) C4'-P energy: -15.536 bonds (distance) P-C4' energy: -22.738 flat angles C4'-P-C4' energy: -31.744 flat angles P-C4'-P energy: -17.105 tors. eta vs tors. theta energy: -32.665 Dist. restrs. and SS energy: 4.129 (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: 495 Temperature: 0.900000 Total energy: -595.756363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.756363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.059315 (E_RNA) where: Base-Base interactions energy: -437.649 where: short stacking energy: -167.812 Base-Backbone interact. energy: -0.607 local terms energy: -157.966065 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -25.320 flat angles C4'-P-C4' energy: -37.431 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: -46.682 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -609.401917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.401917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.998900 (E_RNA) where: Base-Base interactions energy: -436.433 where: short stacking energy: -166.856 Base-Backbone interact. energy: -0.001 local terms energy: -173.564918 where: bonds (distance) C4'-P energy: -28.558 bonds (distance) P-C4' energy: -33.532 flat angles C4'-P-C4' energy: -33.814 flat angles P-C4'-P energy: -24.508 tors. eta vs tors. theta energy: -53.153 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: 495 Temperature: 1.000000 Total energy: -591.185549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.185549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.405775 (E_RNA) where: Base-Base interactions energy: -422.666 where: short stacking energy: -158.536 Base-Backbone interact. energy: -0.002 local terms energy: -169.343545 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -34.869 flat angles C4'-P-C4' energy: -34.418 flat angles P-C4'-P energy: -22.110 tors. eta vs tors. theta energy: -52.102 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.605 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -588.914810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.914810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.458607 (E_RNA) where: Base-Base interactions energy: -429.115 where: short stacking energy: -163.432 Base-Backbone interact. energy: -0.000 local terms energy: -160.343410 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -29.434 flat angles C4'-P-C4' energy: -31.436 flat angles P-C4'-P energy: -24.319 tors. eta vs tors. theta energy: -50.205 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: 5, replica: 4 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -576.873009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.873009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.220060 (E_RNA) where: Base-Base interactions energy: -424.749 where: short stacking energy: -161.797 Base-Backbone interact. energy: -0.001 local terms energy: -152.469306 where: bonds (distance) C4'-P energy: -25.331 bonds (distance) P-C4' energy: -28.394 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -20.391 tors. eta vs tors. theta energy: -47.794 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -559.033529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.033529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.374947 (E_RNA) where: Base-Base interactions energy: -420.975 where: short stacking energy: -162.463 Base-Backbone interact. energy: -0.145 local terms energy: -139.003017 where: bonds (distance) C4'-P energy: -18.385 bonds (distance) P-C4' energy: -25.628 flat angles C4'-P-C4' energy: -28.931 flat angles P-C4'-P energy: -17.291 tors. eta vs tors. theta energy: -48.768 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.749 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -529.033373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.033373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.209738 (E_RNA) where: Base-Base interactions energy: -400.005 where: short stacking energy: -139.551 Base-Backbone interact. energy: 0.673 local terms energy: -130.283862 where: bonds (distance) C4'-P energy: -23.955 bonds (distance) P-C4' energy: -21.495 flat angles C4'-P-C4' energy: -28.684 flat angles P-C4'-P energy: -19.415 tors. eta vs tors. theta energy: -36.734 Dist. restrs. and SS energy: 0.176 (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: 7 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -485.106099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.106099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.343852 (E_RNA) where: Base-Base interactions energy: -351.266 where: short stacking energy: -133.686 Base-Backbone interact. energy: -0.506 local terms energy: -137.571372 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -23.668 flat angles C4'-P-C4' energy: -33.248 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -36.887 Dist. restrs. and SS energy: 4.238 (S_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: -493.610587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.610587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.657097 (E_RNA) where: Base-Base interactions energy: -375.190 where: short stacking energy: -141.727 Base-Backbone interact. energy: -1.238 local terms energy: -118.458525 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -18.152 flat angles C4'-P-C4' energy: -25.214 flat angles P-C4'-P energy: -14.703 tors. eta vs tors. theta energy: -37.649 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -470.470183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.470183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.276884 (E_RNA) where: Base-Base interactions energy: -338.756 where: short stacking energy: -125.672 Base-Backbone interact. energy: -0.436 local terms energy: -135.084757 where: bonds (distance) C4'-P energy: -21.789 bonds (distance) P-C4' energy: -22.154 flat angles C4'-P-C4' energy: -30.956 flat angles P-C4'-P energy: -23.161 tors. eta vs tors. theta energy: -37.024 Dist. restrs. and SS energy: 3.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -608.657285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.657285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.369718 (E_RNA) where: Base-Base interactions energy: -441.664 where: short stacking energy: -168.216 Base-Backbone interact. energy: -0.001 local terms energy: -167.705065 where: bonds (distance) C4'-P energy: -30.408 bonds (distance) P-C4' energy: -31.498 flat angles C4'-P-C4' energy: -33.250 flat angles P-C4'-P energy: -21.992 tors. eta vs tors. theta energy: -50.558 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -595.990699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.990699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.563678 (E_RNA) where: Base-Base interactions energy: -425.763 where: short stacking energy: -160.115 Base-Backbone interact. energy: -0.005 local terms energy: -170.795736 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -34.780 flat angles C4'-P-C4' energy: -36.163 flat angles P-C4'-P energy: -25.995 tors. eta vs tors. theta energy: -49.801 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -585.854957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.854957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.145053 (E_RNA) where: Base-Base interactions energy: -429.835 where: short stacking energy: -159.497 Base-Backbone interact. energy: -0.003 local terms energy: -156.307678 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -29.304 flat angles C4'-P-C4' energy: -29.094 flat angles P-C4'-P energy: -24.382 tors. eta vs tors. theta energy: -47.248 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -579.237599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.237599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.759968 (E_RNA) where: Base-Base interactions energy: -428.529 where: short stacking energy: -166.878 Base-Backbone interact. energy: -0.006 local terms energy: -151.224582 where: bonds (distance) C4'-P energy: -25.406 bonds (distance) P-C4' energy: -25.382 flat angles C4'-P-C4' energy: -32.755 flat angles P-C4'-P energy: -18.952 tors. eta vs tors. theta energy: -48.730 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: 4 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -575.634483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.634483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.827829 (E_RNA) where: Base-Base interactions energy: -425.012 where: short stacking energy: -158.946 Base-Backbone interact. energy: -0.001 local terms energy: -150.815227 where: bonds (distance) C4'-P energy: -26.559 bonds (distance) P-C4' energy: -20.358 flat angles C4'-P-C4' energy: -31.336 flat angles P-C4'-P energy: -24.085 tors. eta vs tors. theta energy: -48.478 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -552.289434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.289434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.527004 (E_RNA) where: Base-Base interactions energy: -414.718 where: short stacking energy: -159.149 Base-Backbone interact. energy: -0.003 local terms energy: -141.269645 where: bonds (distance) C4'-P energy: -15.293 bonds (distance) P-C4' energy: -26.818 flat angles C4'-P-C4' energy: -31.435 flat angles P-C4'-P energy: -18.054 tors. eta vs tors. theta energy: -49.670 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.464 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -512.371053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.371053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.816450 (E_RNA) where: Base-Base interactions energy: -378.539 where: short stacking energy: -138.748 Base-Backbone interact. energy: 1.689 local terms energy: -138.093159 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -24.409 flat angles C4'-P-C4' energy: -27.511 flat angles P-C4'-P energy: -19.618 tors. eta vs tors. theta energy: -41.224 Dist. restrs. and SS energy: 1.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.126 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -490.996416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.996416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.186567 (E_RNA) where: Base-Base interactions energy: -369.022 where: short stacking energy: -136.329 Base-Backbone interact. energy: -0.180 local terms energy: -124.985226 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -18.845 flat angles C4'-P-C4' energy: -30.902 flat angles P-C4'-P energy: -19.231 tors. eta vs tors. theta energy: -34.575 Dist. restrs. and SS energy: 3.190 (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: 1 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -480.279744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.279744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.631416 (E_RNA) where: Base-Base interactions energy: -365.013 where: short stacking energy: -121.515 Base-Backbone interact. energy: -0.037 local terms energy: -118.581900 where: bonds (distance) C4'-P energy: -18.540 bonds (distance) P-C4' energy: -30.196 flat angles C4'-P-C4' energy: -24.839 flat angles P-C4'-P energy: -14.432 tors. eta vs tors. theta energy: -30.575 Dist. restrs. and SS energy: 3.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -478.372859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.372859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.658133 (E_RNA) where: Base-Base interactions energy: -366.514 where: short stacking energy: -136.562 Base-Backbone interact. energy: -0.739 local terms energy: -112.404424 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -18.528 flat angles C4'-P-C4' energy: -16.995 flat angles P-C4'-P energy: -17.133 tors. eta vs tors. theta energy: -34.342 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: 1, replica: 8 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -605.149567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.149567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.502054 (E_RNA) where: Base-Base interactions energy: -438.667 where: short stacking energy: -165.700 Base-Backbone interact. energy: -0.000 local terms energy: -167.335395 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -29.925 flat angles C4'-P-C4' energy: -33.798 flat angles P-C4'-P energy: -27.601 tors. eta vs tors. theta energy: -52.555 Dist. restrs. and SS energy: 0.352 (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: 3 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -598.908938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.908938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.291728 (E_RNA) where: Base-Base interactions energy: -432.623 where: short stacking energy: -163.445 Base-Backbone interact. energy: -0.122 local terms energy: -166.546408 where: bonds (distance) C4'-P energy: -28.641 bonds (distance) P-C4' energy: -29.395 flat angles C4'-P-C4' energy: -31.433 flat angles P-C4'-P energy: -26.768 tors. eta vs tors. theta energy: -50.309 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -589.367137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.367137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.515510 (E_RNA) where: Base-Base interactions energy: -427.330 where: short stacking energy: -158.886 Base-Backbone interact. energy: -0.001 local terms energy: -162.184791 where: bonds (distance) C4'-P energy: -24.489 bonds (distance) P-C4' energy: -29.134 flat angles C4'-P-C4' energy: -32.692 flat angles P-C4'-P energy: -24.923 tors. eta vs tors. theta energy: -50.948 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -574.110036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.110036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.516656 (E_RNA) where: Base-Base interactions energy: -413.930 where: short stacking energy: -156.135 Base-Backbone interact. energy: -0.001 local terms energy: -160.585753 where: bonds (distance) C4'-P energy: -26.534 bonds (distance) P-C4' energy: -31.460 flat angles C4'-P-C4' energy: -33.949 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: -47.399 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -566.874478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.874478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.107959 (E_RNA) where: Base-Base interactions energy: -417.160 where: short stacking energy: -153.851 Base-Backbone interact. energy: -0.280 local terms energy: -149.896735 where: bonds (distance) C4'-P energy: -18.352 bonds (distance) P-C4' energy: -34.497 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -19.559 tors. eta vs tors. theta energy: -48.577 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -542.237020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.237020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.822330 (E_RNA) where: Base-Base interactions energy: -401.160 where: short stacking energy: -151.593 Base-Backbone interact. energy: -1.169 local terms energy: -140.493938 where: bonds (distance) C4'-P energy: -23.426 bonds (distance) P-C4' energy: -26.580 flat angles C4'-P-C4' energy: -29.573 flat angles P-C4'-P energy: -21.345 tors. eta vs tors. theta energy: -39.571 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: 2 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -546.666038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.666038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.141121 (E_RNA) where: Base-Base interactions energy: -393.643 where: short stacking energy: -141.387 Base-Backbone interact. energy: -0.194 local terms energy: -153.574045 where: bonds (distance) C4'-P energy: -17.578 bonds (distance) P-C4' energy: -30.468 flat angles C4'-P-C4' energy: -33.310 flat angles P-C4'-P energy: -24.763 tors. eta vs tors. theta energy: -47.455 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -498.638176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.638176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.447570 (E_RNA) where: Base-Base interactions energy: -378.797 where: short stacking energy: -144.148 Base-Backbone interact. energy: 2.587 local terms energy: -124.237215 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -21.124 flat angles C4'-P-C4' energy: -26.235 flat angles P-C4'-P energy: -14.754 tors. eta vs tors. theta energy: -36.222 Dist. restrs. and SS energy: 1.809 (S_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: 497 Temperature: 1.300000 Total energy: -467.024255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.024255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.823634 (E_RNA) where: Base-Base interactions energy: -339.274 where: short stacking energy: -126.182 Base-Backbone interact. energy: -0.069 local terms energy: -130.480374 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -30.429 flat angles C4'-P-C4' energy: -22.211 flat angles P-C4'-P energy: -17.690 tors. eta vs tors. theta energy: -34.564 Dist. restrs. and SS energy: 2.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -463.795388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.795388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.120532 (E_RNA) where: Base-Base interactions energy: -342.685 where: short stacking energy: -129.267 Base-Backbone interact. energy: -0.029 local terms energy: -126.658064 where: bonds (distance) C4'-P energy: -28.150 bonds (distance) P-C4' energy: -23.833 flat angles C4'-P-C4' energy: -23.926 flat angles P-C4'-P energy: -17.918 tors. eta vs tors. theta energy: -32.831 Dist. restrs. and SS energy: 4.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.251 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -605.877497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.877497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.017678 (E_RNA) where: Base-Base interactions energy: -431.896 where: short stacking energy: -167.347 Base-Backbone interact. energy: -0.041 local terms energy: -174.080648 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -33.120 flat angles C4'-P-C4' energy: -33.392 flat angles P-C4'-P energy: -29.674 tors. eta vs tors. theta energy: -51.764 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -596.136685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.136685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.420686 (E_RNA) where: Base-Base interactions energy: -429.670 where: short stacking energy: -162.310 Base-Backbone interact. energy: -0.044 local terms energy: -166.706938 where: bonds (distance) C4'-P energy: -30.105 bonds (distance) P-C4' energy: -29.667 flat angles C4'-P-C4' energy: -31.268 flat angles P-C4'-P energy: -25.870 tors. eta vs tors. theta energy: -49.797 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: 5 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -581.655035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.655035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.759958 (E_RNA) where: Base-Base interactions energy: -423.977 where: short stacking energy: -156.410 Base-Backbone interact. energy: -0.001 local terms energy: -159.133533 where: bonds (distance) C4'-P energy: -25.098 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -35.931 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -48.026 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.351 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -582.868625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.868625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.048093 (E_RNA) where: Base-Base interactions energy: -422.896 where: short stacking energy: -159.979 Base-Backbone interact. energy: 0.526 local terms energy: -160.678512 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -29.387 flat angles C4'-P-C4' energy: -33.789 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -49.716 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: 498 Temperature: 1.100000 Total energy: -566.433831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.433831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.739163 (E_RNA) where: Base-Base interactions energy: -417.713 where: short stacking energy: -153.507 Base-Backbone interact. energy: -0.004 local terms energy: -149.022502 where: bonds (distance) C4'-P energy: -22.208 bonds (distance) P-C4' energy: -24.068 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -24.425 tors. eta vs tors. theta energy: -46.842 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -540.492112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.492112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.703639 (E_RNA) where: Base-Base interactions energy: -404.155 where: short stacking energy: -145.166 Base-Backbone interact. energy: 0.442 local terms energy: -136.991330 where: bonds (distance) C4'-P energy: -22.586 bonds (distance) P-C4' energy: -25.286 flat angles C4'-P-C4' energy: -25.395 flat angles P-C4'-P energy: -19.519 tors. eta vs tors. theta energy: -44.205 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -545.114296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.114296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.423664 (E_RNA) where: Base-Base interactions energy: -402.774 where: short stacking energy: -149.713 Base-Backbone interact. energy: 5.620 local terms energy: -148.720616 where: bonds (distance) C4'-P energy: -23.480 bonds (distance) P-C4' energy: -23.902 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -47.339 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.451 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -508.096716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.096716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.156123 (E_RNA) where: Base-Base interactions energy: -362.950 where: short stacking energy: -139.877 Base-Backbone interact. energy: 1.663 local terms energy: -149.868691 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -31.129 flat angles C4'-P-C4' energy: -32.196 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -39.739 Dist. restrs. and SS energy: 3.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -478.081862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.081862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.192185 (E_RNA) where: Base-Base interactions energy: -356.303 where: short stacking energy: -124.600 Base-Backbone interact. energy: 1.074 local terms energy: -123.973365 where: bonds (distance) C4'-P energy: -20.451 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -23.769 flat angles P-C4'-P energy: -19.938 tors. eta vs tors. theta energy: -37.231 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -480.939249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.939249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.933672 (E_RNA) where: Base-Base interactions energy: -369.790 where: short stacking energy: -138.344 Base-Backbone interact. energy: -0.710 local terms energy: -114.432906 where: bonds (distance) C4'-P energy: -18.114 bonds (distance) P-C4' energy: -26.458 flat angles C4'-P-C4' energy: -21.312 flat angles P-C4'-P energy: -11.041 tors. eta vs tors. theta energy: -37.507 Dist. restrs. and SS energy: 3.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -600.874097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.874097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.071505 (E_RNA) where: Base-Base interactions energy: -435.425 where: short stacking energy: -167.151 Base-Backbone interact. energy: -0.001 local terms energy: -165.646006 where: bonds (distance) C4'-P energy: -26.925 bonds (distance) P-C4' energy: -30.920 flat angles C4'-P-C4' energy: -33.067 flat angles P-C4'-P energy: -24.073 tors. eta vs tors. theta energy: -50.661 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -602.060391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.060391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.406648 (E_RNA) where: Base-Base interactions energy: -443.235 where: short stacking energy: -170.665 Base-Backbone interact. energy: -0.000 local terms energy: -159.314494 where: bonds (distance) C4'-P energy: -23.122 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -33.048 flat angles P-C4'-P energy: -26.795 tors. eta vs tors. theta energy: -49.500 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -595.362681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.362681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.613229 (E_RNA) where: Base-Base interactions energy: -439.457 where: short stacking energy: -168.022 Base-Backbone interact. energy: -0.002 local terms energy: -156.153739 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -32.167 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -51.914 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: 499 Temperature: 1.050000 Total energy: -581.755887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.755887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.005663 (E_RNA) where: Base-Base interactions energy: -431.693 where: short stacking energy: -165.578 Base-Backbone interact. energy: -0.001 local terms energy: -150.311747 where: bonds (distance) C4'-P energy: -25.834 bonds (distance) P-C4' energy: -23.555 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -21.745 tors. eta vs tors. theta energy: -48.417 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -580.254072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.254072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.692593 (E_RNA) where: Base-Base interactions energy: -419.727 where: short stacking energy: -161.708 Base-Backbone interact. energy: -0.124 local terms energy: -160.841951 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -30.278 flat angles C4'-P-C4' energy: -27.728 flat angles P-C4'-P energy: -26.688 tors. eta vs tors. theta energy: -52.049 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -556.044737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.044737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.082441 (E_RNA) where: Base-Base interactions energy: -415.055 where: short stacking energy: -153.393 Base-Backbone interact. energy: -0.018 local terms energy: -141.312964 where: bonds (distance) C4'-P energy: -21.444 bonds (distance) P-C4' energy: -24.072 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -18.457 tors. eta vs tors. theta energy: -46.679 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.303 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -539.348896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.348896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.782148 (E_RNA) where: Base-Base interactions energy: -410.532 where: short stacking energy: -160.236 Base-Backbone interact. energy: -0.790 local terms energy: -130.497208 where: bonds (distance) C4'-P energy: -20.792 bonds (distance) P-C4' energy: -20.948 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -16.679 tors. eta vs tors. theta energy: -40.399 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.038 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -489.219518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.219518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.465729 (E_RNA) where: Base-Base interactions energy: -353.591 where: short stacking energy: -124.010 Base-Backbone interact. energy: -0.162 local terms energy: -136.713405 where: bonds (distance) C4'-P energy: -27.161 bonds (distance) P-C4' energy: -28.490 flat angles C4'-P-C4' energy: -26.255 flat angles P-C4'-P energy: -16.428 tors. eta vs tors. theta energy: -38.378 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: 9, replica: 7 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -497.422490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.422490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.428974 (E_RNA) where: Base-Base interactions energy: -366.190 where: short stacking energy: -126.725 Base-Backbone interact. energy: -1.667 local terms energy: -130.572206 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -23.259 flat angles C4'-P-C4' energy: -28.407 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -36.226 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -488.074792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.074792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.177520 (E_RNA) where: Base-Base interactions energy: -368.720 where: short stacking energy: -141.979 Base-Backbone interact. energy: 2.460 local terms energy: -125.916904 where: bonds (distance) C4'-P energy: -12.556 bonds (distance) P-C4' energy: -28.501 flat angles C4'-P-C4' energy: -27.131 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -36.351 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) out arg RESULTS//1/ID_320-35d9da15_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 8 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -603.613299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.613299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.808371 (E_RNA) where: Base-Base interactions energy: -443.583 where: short stacking energy: -166.735 Base-Backbone interact. energy: -0.122 local terms energy: -160.102998 where: bonds (distance) C4'-P energy: -22.870 bonds (distance) P-C4' energy: -25.804 flat angles C4'-P-C4' energy: -36.387 flat angles P-C4'-P energy: -26.476 tors. eta vs tors. theta energy: -48.566 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: 3 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -611.506718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.506718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.660739 (E_RNA) where: Base-Base interactions energy: -441.385 where: short stacking energy: -161.442 Base-Backbone interact. energy: -0.000 local terms energy: -170.275352 where: bonds (distance) C4'-P energy: -30.118 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -35.974 flat angles P-C4'-P energy: -28.125 tors. eta vs tors. theta energy: -49.208 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -585.694681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.694681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.232334 (E_RNA) where: Base-Base interactions energy: -426.262 where: short stacking energy: -161.231 Base-Backbone interact. energy: -0.048 local terms energy: -160.375518 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -27.932 flat angles C4'-P-C4' energy: -34.442 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -49.678 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.454 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -590.071350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.071350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.350205 (E_RNA) where: Base-Base interactions energy: -436.084 where: short stacking energy: -161.109 Base-Backbone interact. energy: -0.579 local terms energy: -153.686775 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -25.263 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: -49.466 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -566.926708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.926708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.437792 (E_RNA) where: Base-Base interactions energy: -411.013 where: short stacking energy: -153.151 Base-Backbone interact. energy: -0.005 local terms energy: -156.419938 where: bonds (distance) C4'-P energy: -21.126 bonds (distance) P-C4' energy: -33.959 flat angles C4'-P-C4' energy: -26.615 flat angles P-C4'-P energy: -24.594 tors. eta vs tors. theta energy: -50.126 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -577.113089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.113089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.660040 (E_RNA) where: Base-Base interactions energy: -422.527 where: short stacking energy: -162.736 Base-Backbone interact. energy: -0.691 local terms energy: -154.441733 where: bonds (distance) C4'-P energy: -21.639 bonds (distance) P-C4' energy: -28.186 flat angles C4'-P-C4' energy: -32.895 flat angles P-C4'-P energy: -22.327 tors. eta vs tors. theta energy: -49.395 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: 1 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -492.517086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.517086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.370620 (E_RNA) where: Base-Base interactions energy: -372.403 where: short stacking energy: -133.016 Base-Backbone interact. energy: -0.281 local terms energy: -120.687182 where: bonds (distance) C4'-P energy: -21.145 bonds (distance) P-C4' energy: -21.938 flat angles C4'-P-C4' energy: -25.446 flat angles P-C4'-P energy: -17.912 tors. eta vs tors. theta energy: -34.246 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -515.464666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.464666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.945913 (E_RNA) where: Base-Base interactions energy: -385.063 where: short stacking energy: -138.423 Base-Backbone interact. energy: -1.154 local terms energy: -130.729800 where: bonds (distance) C4'-P energy: -22.283 bonds (distance) P-C4' energy: -22.087 flat angles C4'-P-C4' energy: -27.001 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: -37.832 Dist. restrs. and SS energy: 1.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -501.883611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.883611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.116541 (E_RNA) where: Base-Base interactions energy: -376.442 where: short stacking energy: -139.235 Base-Backbone interact. energy: 1.836 local terms energy: -131.510918 where: bonds (distance) C4'-P energy: -19.600 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -27.219 flat angles P-C4'-P energy: -20.244 tors. eta vs tors. theta energy: -39.419 Dist. restrs. and SS energy: 4.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -481.894132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.894132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.193228 (E_RNA) where: Base-Base interactions energy: -352.958 where: short stacking energy: -133.660 Base-Backbone interact. energy: 0.857 local terms energy: -132.091744 where: bonds (distance) C4'-P energy: -29.728 bonds (distance) P-C4' energy: -23.550 flat angles C4'-P-C4' energy: -27.807 flat angles P-C4'-P energy: -17.126 tors. eta vs tors. theta energy: -33.880 Dist. restrs. and SS energy: 2.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)