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_120-006cb245/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_120-006cb245/inputs/seq.fa: 2 curr_seq: _CCCAUCUCUUUUCCUUUCUCU_ curr_seq: _AGAGAAAGGAAAAGAGAUGGG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CCCAUCUCUUUUCCUUUCUCU chainId: B, chainSeq: AGAGAAAGGAAAAGAGAUGGG 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_120-006cb245/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_120-006cb245/inputs/seq.fa: 2 curr_seq: _CCCAUCUCUUUUCCUUUCUCU_ curr_seq: _AGAGAAAGGAAAAGAGAUGGG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CCCAUCUCUUUUCCUUUCUCU chainId: B, chainSeq: AGAGAAAGGAAAAGAGAUGGG 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_120-006cb245/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_120-006cb245/inputs/seq.fa: 2 curr_seq: _CCCAUCUCUUUUCCUUUCUCU_ curr_seq: _AGAGAAAGGAAAAGAGAUGGG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CCCAUCUCUUUUCCUUUCUCU chainId: B, chainSeq: AGAGAAAGGAAAAGAGAUGGG 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_120-006cb245/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_120-006cb245/inputs/seq.fa: 2 curr_seq: _CCCAUCUCUUUUCCUUUCUCU_ curr_seq: _AGAGAAAGGAAAAGAGAUGGG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CCCAUCUCUUUUCCUUUCUCU chainId: B, chainSeq: AGAGAAAGGAAAAGAGAUGGG 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_120-006cb245/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_120-006cb245/inputs/seq.fa: 2 curr_seq: _CCCAUCUCUUUUCCUUUCUCU_ curr_seq: _AGAGAAAGGAAAAGAGAUGGG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CCCAUCUCUUUUCCUUUCUCU chainId: B, chainSeq: AGAGAAAGGAAAAGAGAUGGG 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_120-006cb245/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_120-006cb245/inputs/seq.fa: 2 curr_seq: _CCCAUCUCUUUUCCUUUCUCU_ curr_seq: _AGAGAAAGGAAAAGAGAUGGG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CCCAUCUCUUUUCCUUUCUCU chainId: B, chainSeq: AGAGAAAGGAAAAGAGAUGGG 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_120-006cb245/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_120-006cb245/inputs/seq.fa: 2 curr_seq: _CCCAUCUCUUUUCCUUUCUCU_ curr_seq: _AGAGAAAGGAAAAGAGAUGGG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CCCAUCUCUUUUCCUUUCUCU chainId: B, chainSeq: AGAGAAAGGAAAAGAGAUGGG 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_120-006cb245/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_120-006cb245/inputs/seq.fa: 2 curr_seq: _CCCAUCUCUUUUCCUUUCUCU_ curr_seq: _AGAGAAAGGAAAAGAGAUGGG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CCCAUCUCUUUUCCUUUCUCU chainId: B, chainSeq: AGAGAAAGGAAAAGAGAUGGG 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_120-006cb245/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_120-006cb245/inputs/seq.fa: 2 curr_seq: _CCCAUCUCUUUUCCUUUCUCU_ curr_seq: _AGAGAAAGGAAAAGAGAUGGG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CCCAUCUCUUUUCCUUUCUCU chainId: B, chainSeq: AGAGAAAGGAAAAGAGAUGGG 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_120-006cb245/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_120-006cb245/inputs/seq.fa: 2 curr_seq: _CCCAUCUCUUUUCCUUUCUCU_ curr_seq: _AGAGAAAGGAAAAGAGAUGGG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CCCAUCUCUUUUCCUUUCUCU chainId: B, chainSeq: AGAGAAAGGAAAAGAGAUGGG RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.350 successfully initiated .calculating program compiled for parallel execution of replicas in Replica Exchange MC method program can utilize maximum as many CPU cores as replicas, in this case: 10 ================================== temp. level: 1, replica: 1 ===================================== Write number: 1 Temperature: 0.900000 Total energy: 660.365796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 660.365796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.387890 (E_RNA) where: Base-Base interactions energy: 1.522 where: short stacking energy: 1.522 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.361 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 660.365796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 660.365796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.387890 (E_RNA) where: Base-Base interactions energy: 1.522 where: short stacking energy: 1.522 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.361 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 660.365796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 660.365796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.387890 (E_RNA) where: Base-Base interactions energy: 1.522 where: short stacking energy: 1.522 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.361 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 660.365796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 660.365796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.387890 (E_RNA) where: Base-Base interactions energy: 1.522 where: short stacking energy: 1.522 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.361 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 660.365796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 660.365796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.387890 (E_RNA) where: Base-Base interactions energy: 1.522 where: short stacking energy: 1.522 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.361 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 660.365796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 660.365796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.387890 (E_RNA) where: Base-Base interactions energy: 1.522 where: short stacking energy: 1.522 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.361 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 660.365796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 660.365796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.387890 (E_RNA) where: Base-Base interactions energy: 1.522 where: short stacking energy: 1.522 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.361 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 660.365796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 660.365796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.387890 (E_RNA) where: Base-Base interactions energy: 1.522 where: short stacking energy: 1.522 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.361 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 660.365796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 660.365796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.387890 (E_RNA) where: Base-Base interactions energy: 1.522 where: short stacking energy: 1.522 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.361 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 660.365796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 660.365796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.387890 (E_RNA) where: Base-Base interactions energy: 1.522 where: short stacking energy: 1.522 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.361 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -389.533129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.533129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.063814 (E_RNA) where: Base-Base interactions energy: -280.663 where: short stacking energy: -95.903 Base-Backbone interact. energy: -0.684 local terms energy: -123.716549 where: bonds (distance) C4'-P energy: -23.112 bonds (distance) P-C4' energy: -33.766 flat angles C4'-P-C4' energy: -25.171 flat angles P-C4'-P energy: -18.040 tors. eta vs tors. theta energy: -23.627 Dist. restrs. and SS energy: 15.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -361.133994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.133994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.087593 (E_RNA) where: Base-Base interactions energy: -260.026 where: short stacking energy: -89.938 Base-Backbone interact. energy: -0.222 local terms energy: -116.507374 where: bonds (distance) C4'-P energy: -25.512 bonds (distance) P-C4' energy: -28.744 flat angles C4'-P-C4' energy: -27.311 flat angles P-C4'-P energy: -14.031 tors. eta vs tors. theta energy: -20.909 Dist. restrs. and SS energy: 13.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.667 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -396.577826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.577826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.639897 (E_RNA) where: Base-Base interactions energy: -283.360 where: short stacking energy: -103.073 Base-Backbone interact. energy: -0.167 local terms energy: -121.395040 where: bonds (distance) C4'-P energy: -29.461 bonds (distance) P-C4' energy: -27.142 flat angles C4'-P-C4' energy: -21.121 flat angles P-C4'-P energy: -16.297 tors. eta vs tors. theta energy: -27.374 Dist. restrs. and SS energy: 8.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -391.619755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.619755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.956647 (E_RNA) where: Base-Base interactions energy: -282.453 where: short stacking energy: -92.525 Base-Backbone interact. energy: -0.230 local terms energy: -117.448972 where: bonds (distance) C4'-P energy: -28.068 bonds (distance) P-C4' energy: -32.630 flat angles C4'-P-C4' energy: -21.054 flat angles P-C4'-P energy: -16.389 tors. eta vs tors. theta energy: -19.307 Dist. restrs. and SS energy: 8.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -330.272066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.272066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.400015 (E_RNA) where: Base-Base interactions energy: -234.635 where: short stacking energy: -90.318 Base-Backbone interact. energy: 0.314 local terms energy: -114.255149 where: bonds (distance) C4'-P energy: -26.149 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -27.746 flat angles P-C4'-P energy: -13.831 tors. eta vs tors. theta energy: -20.818 Dist. restrs. and SS energy: 16.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.176 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -301.170753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.170753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.830360 (E_RNA) where: Base-Base interactions energy: -205.941 where: short stacking energy: -71.023 Base-Backbone interact. energy: -0.214 local terms energy: -105.675936 where: bonds (distance) C4'-P energy: -30.815 bonds (distance) P-C4' energy: -23.034 flat angles C4'-P-C4' energy: -21.243 flat angles P-C4'-P energy: -9.896 tors. eta vs tors. theta energy: -20.688 Dist. restrs. and SS energy: 10.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -320.776523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.776523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.122389 (E_RNA) where: Base-Base interactions energy: -243.985 where: short stacking energy: -78.306 Base-Backbone interact. energy: -0.272 local terms energy: -89.333958 where: bonds (distance) C4'-P energy: -18.847 bonds (distance) P-C4' energy: -22.610 flat angles C4'-P-C4' energy: -21.969 flat angles P-C4'-P energy: -9.556 tors. eta vs tors. theta energy: -16.353 Dist. restrs. and SS energy: 10.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.468 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -311.296692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.296692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.658944 (E_RNA) where: Base-Base interactions energy: -239.332 where: short stacking energy: -68.510 Base-Backbone interact. energy: -0.020 local terms energy: -94.287237 where: bonds (distance) C4'-P energy: -21.975 bonds (distance) P-C4' energy: -18.901 flat angles C4'-P-C4' energy: -21.699 flat angles P-C4'-P energy: -16.501 tors. eta vs tors. theta energy: -15.211 Dist. restrs. and SS energy: 16.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.980 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -303.474870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.474870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.800110 (E_RNA) where: Base-Base interactions energy: -215.983 where: short stacking energy: -70.455 Base-Backbone interact. energy: -0.823 local terms energy: -96.993247 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -18.232 flat angles C4'-P-C4' energy: -19.230 flat angles P-C4'-P energy: -11.290 tors. eta vs tors. theta energy: -22.735 Dist. restrs. and SS energy: 10.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -337.104587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.104587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.105276 (E_RNA) where: Base-Base interactions energy: -257.341 where: short stacking energy: -85.679 Base-Backbone interact. energy: -0.141 local terms energy: -98.416774 where: bonds (distance) C4'-P energy: -19.573 bonds (distance) P-C4' energy: -23.878 flat angles C4'-P-C4' energy: -23.543 flat angles P-C4'-P energy: -9.205 tors. eta vs tors. theta energy: -22.218 Dist. restrs. and SS energy: 11.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 7.793 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -409.486687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.486687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.583004 (E_RNA) where: Base-Base interactions energy: -309.019 where: short stacking energy: -102.041 Base-Backbone interact. energy: 1.380 local terms energy: -112.943765 where: bonds (distance) C4'-P energy: -28.570 bonds (distance) P-C4' energy: -26.161 flat angles C4'-P-C4' energy: -26.459 flat angles P-C4'-P energy: -12.249 tors. eta vs tors. theta energy: -19.505 Dist. restrs. and SS energy: 11.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -434.529277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.529277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.861954 (E_RNA) where: Base-Base interactions energy: -319.221 where: short stacking energy: -96.854 Base-Backbone interact. energy: -0.192 local terms energy: -117.545366 where: bonds (distance) C4'-P energy: -22.700 bonds (distance) P-C4' energy: -31.337 flat angles C4'-P-C4' energy: -24.928 flat angles P-C4'-P energy: -17.131 tors. eta vs tors. theta energy: -21.449 Dist. restrs. and SS energy: 2.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -389.066217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.066217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.139828 (E_RNA) where: Base-Base interactions energy: -286.824 where: short stacking energy: -90.869 Base-Backbone interact. energy: -0.441 local terms energy: -110.997330 where: bonds (distance) C4'-P energy: -28.525 bonds (distance) P-C4' energy: -28.871 flat angles C4'-P-C4' energy: -23.792 flat angles P-C4'-P energy: -9.588 tors. eta vs tors. theta energy: -20.222 Dist. restrs. and SS energy: 8.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.122 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -396.550679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.550679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.290377 (E_RNA) where: Base-Base interactions energy: -297.838 where: short stacking energy: -106.064 Base-Backbone interact. energy: 0.034 local terms energy: -107.486124 where: bonds (distance) C4'-P energy: -27.895 bonds (distance) P-C4' energy: -22.622 flat angles C4'-P-C4' energy: -16.602 flat angles P-C4'-P energy: -18.313 tors. eta vs tors. theta energy: -22.053 Dist. restrs. and SS energy: 8.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -382.781380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.781380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.025608 (E_RNA) where: Base-Base interactions energy: -269.615 where: short stacking energy: -82.483 Base-Backbone interact. energy: -0.356 local terms energy: -121.054707 where: bonds (distance) C4'-P energy: -25.487 bonds (distance) P-C4' energy: -33.941 flat angles C4'-P-C4' energy: -29.375 flat angles P-C4'-P energy: -10.306 tors. eta vs tors. theta energy: -21.946 Dist. restrs. and SS energy: 8.244 (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: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -373.727969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.727969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.124284 (E_RNA) where: Base-Base interactions energy: -282.426 where: short stacking energy: -92.647 Base-Backbone interact. energy: -0.621 local terms energy: -102.292882 where: bonds (distance) C4'-P energy: -17.570 bonds (distance) P-C4' energy: -25.126 flat angles C4'-P-C4' energy: -23.192 flat angles P-C4'-P energy: -11.287 tors. eta vs tors. theta energy: -25.118 Dist. restrs. and SS energy: 10.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.215 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -303.537426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.537426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.587060 (E_RNA) where: Base-Base interactions energy: -217.205 where: short stacking energy: -101.958 Base-Backbone interact. energy: -0.370 local terms energy: -113.011802 where: bonds (distance) C4'-P energy: -19.266 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -19.705 flat angles P-C4'-P energy: -17.685 tors. eta vs tors. theta energy: -27.509 Dist. restrs. and SS energy: 27.050 (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: 3 Temperature: 1.250000 Total energy: -456.571294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.571294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.789080 (E_RNA) where: Base-Base interactions energy: -345.879 where: short stacking energy: -126.756 Base-Backbone interact. energy: -0.010 local terms energy: -118.623462 where: bonds (distance) C4'-P energy: -16.079 bonds (distance) P-C4' energy: -19.021 flat angles C4'-P-C4' energy: -22.078 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -39.979 Dist. restrs. and SS energy: 5.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.723 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -352.898954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.898954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.948751 (E_RNA) where: Base-Base interactions energy: -256.907 where: short stacking energy: -97.187 Base-Backbone interact. energy: -0.244 local terms energy: -109.797820 where: bonds (distance) C4'-P energy: -18.257 bonds (distance) P-C4' energy: -29.471 flat angles C4'-P-C4' energy: -28.441 flat angles P-C4'-P energy: -6.515 tors. eta vs tors. theta energy: -27.114 Dist. restrs. and SS energy: 14.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -351.775704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.775704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.223613 (E_RNA) where: Base-Base interactions energy: -268.115 where: short stacking energy: -99.900 Base-Backbone interact. energy: -0.126 local terms energy: -92.982474 where: bonds (distance) C4'-P energy: -18.943 bonds (distance) P-C4' energy: -16.846 flat angles C4'-P-C4' energy: -12.627 flat angles P-C4'-P energy: -15.418 tors. eta vs tors. theta energy: -29.148 Dist. restrs. and SS energy: 9.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -458.465192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.465192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.756527 (E_RNA) where: Base-Base interactions energy: -343.811 where: short stacking energy: -104.304 Base-Backbone interact. energy: -0.195 local terms energy: -117.794374 where: bonds (distance) C4'-P energy: -26.907 bonds (distance) P-C4' energy: -27.727 flat angles C4'-P-C4' energy: -22.873 flat angles P-C4'-P energy: -12.523 tors. eta vs tors. theta energy: -27.765 Dist. restrs. and SS energy: 3.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -422.888548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.888548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.212926 (E_RNA) where: Base-Base interactions energy: -296.837 where: short stacking energy: -96.750 Base-Backbone interact. energy: -0.011 local terms energy: -131.365015 where: bonds (distance) C4'-P energy: -32.477 bonds (distance) P-C4' energy: -28.988 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -13.239 tors. eta vs tors. theta energy: -25.680 Dist. restrs. and SS energy: 5.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -417.690299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.690299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.913709 (E_RNA) where: Base-Base interactions energy: -319.538 where: short stacking energy: -114.020 Base-Backbone interact. energy: -0.068 local terms energy: -105.307271 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -24.612 flat angles C4'-P-C4' energy: -23.074 flat angles P-C4'-P energy: -11.761 tors. eta vs tors. theta energy: -20.604 Dist. restrs. and SS energy: 7.223 (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: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -387.462144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.462144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.081523 (E_RNA) where: Base-Base interactions energy: -279.848 where: short stacking energy: -102.162 Base-Backbone interact. energy: -0.263 local terms energy: -119.971439 where: bonds (distance) C4'-P energy: -27.857 bonds (distance) P-C4' energy: -29.590 flat angles C4'-P-C4' energy: -24.861 flat angles P-C4'-P energy: -11.994 tors. eta vs tors. theta energy: -25.669 Dist. restrs. and SS energy: 12.619 (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: 4 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -404.981791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.981791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.826516 (E_RNA) where: Base-Base interactions energy: -304.157 where: short stacking energy: -96.348 Base-Backbone interact. energy: -0.204 local terms energy: -107.465473 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -25.888 flat angles C4'-P-C4' energy: -20.126 flat angles P-C4'-P energy: -11.381 tors. eta vs tors. theta energy: -28.029 Dist. restrs. and SS energy: 6.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -384.923602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.923602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.817425 (E_RNA) where: Base-Base interactions energy: -288.781 where: short stacking energy: -91.245 Base-Backbone interact. energy: -1.180 local terms energy: -106.567111 where: bonds (distance) C4'-P energy: -21.416 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -19.373 flat angles P-C4'-P energy: -10.259 tors. eta vs tors. theta energy: -28.802 Dist. restrs. and SS energy: 8.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.711 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -513.784446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.784446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.190318 (E_RNA) where: Base-Base interactions energy: -379.600 where: short stacking energy: -141.449 Base-Backbone interact. energy: -0.127 local terms energy: -137.061980 where: bonds (distance) C4'-P energy: -20.062 bonds (distance) P-C4' energy: -24.024 flat angles C4'-P-C4' energy: -24.277 flat angles P-C4'-P energy: -23.700 tors. eta vs tors. theta energy: -44.999 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.599 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -353.944548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.944548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.851620 (E_RNA) where: Base-Base interactions energy: -277.666 where: short stacking energy: -109.509 Base-Backbone interact. energy: -0.853 local terms energy: -99.180532 where: bonds (distance) C4'-P energy: -14.828 bonds (distance) P-C4' energy: -19.791 flat angles C4'-P-C4' energy: -22.718 flat angles P-C4'-P energy: -11.202 tors. eta vs tors. theta energy: -30.641 Dist. restrs. and SS energy: 20.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.848 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -386.065172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.065172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.335605 (E_RNA) where: Base-Base interactions energy: -282.550 where: short stacking energy: -108.025 Base-Backbone interact. energy: -0.274 local terms energy: -115.511246 where: bonds (distance) C4'-P energy: -23.106 bonds (distance) P-C4' energy: -24.588 flat angles C4'-P-C4' energy: -22.250 flat angles P-C4'-P energy: -16.201 tors. eta vs tors. theta energy: -29.366 Dist. restrs. and SS energy: 12.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -381.566425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.566425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.942614 (E_RNA) where: Base-Base interactions energy: -283.572 where: short stacking energy: -89.901 Base-Backbone interact. energy: -0.005 local terms energy: -104.420430 where: bonds (distance) C4'-P energy: -28.036 bonds (distance) P-C4' energy: -15.013 flat angles C4'-P-C4' energy: -18.491 flat angles P-C4'-P energy: -12.993 tors. eta vs tors. theta energy: -29.888 Dist. restrs. and SS energy: 6.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -458.618482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.618482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.126303 (E_RNA) where: Base-Base interactions energy: -358.831 where: short stacking energy: -118.995 Base-Backbone interact. energy: -0.131 local terms energy: -103.164351 where: bonds (distance) C4'-P energy: -18.000 bonds (distance) P-C4' energy: -25.595 flat angles C4'-P-C4' energy: -16.574 flat angles P-C4'-P energy: -15.640 tors. eta vs tors. theta energy: -27.355 Dist. restrs. and SS energy: 3.508 (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: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -438.553160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.553160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.774596 (E_RNA) where: Base-Base interactions energy: -329.788 where: short stacking energy: -118.593 Base-Backbone interact. energy: 1.620 local terms energy: -118.606326 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -24.378 flat angles C4'-P-C4' energy: -22.042 flat angles P-C4'-P energy: -19.973 tors. eta vs tors. theta energy: -27.026 Dist. restrs. and SS energy: 8.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -411.148813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.148813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.107005 (E_RNA) where: Base-Base interactions energy: -300.073 where: short stacking energy: -103.750 Base-Backbone interact. energy: -0.004 local terms energy: -118.099258 where: bonds (distance) C4'-P energy: -26.592 bonds (distance) P-C4' energy: -22.797 flat angles C4'-P-C4' energy: -30.512 flat angles P-C4'-P energy: -14.109 tors. eta vs tors. theta energy: -24.088 Dist. restrs. and SS energy: 6.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -426.045668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.045668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.660197 (E_RNA) where: Base-Base interactions energy: -308.703 where: short stacking energy: -110.862 Base-Backbone interact. energy: -0.027 local terms energy: -123.149072 where: bonds (distance) C4'-P energy: -26.878 bonds (distance) P-C4' energy: -28.897 flat angles C4'-P-C4' energy: -28.150 flat angles P-C4'-P energy: -13.822 tors. eta vs tors. theta energy: -25.402 Dist. restrs. and SS energy: 5.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -415.898375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.898375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.327456 (E_RNA) where: Base-Base interactions energy: -311.078 where: short stacking energy: -105.100 Base-Backbone interact. energy: -1.767 local terms energy: -110.482441 where: bonds (distance) C4'-P energy: -16.959 bonds (distance) P-C4' energy: -24.783 flat angles C4'-P-C4' energy: -31.778 flat angles P-C4'-P energy: -11.753 tors. eta vs tors. theta energy: -25.210 Dist. restrs. and SS energy: 7.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -555.344770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.344770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.756739 (E_RNA) where: Base-Base interactions energy: -413.269 where: short stacking energy: -160.858 Base-Backbone interact. energy: -0.009 local terms energy: -142.597399 where: bonds (distance) C4'-P energy: -24.183 bonds (distance) P-C4' energy: -23.880 flat angles C4'-P-C4' energy: -29.129 flat angles P-C4'-P energy: -19.326 tors. eta vs tors. theta energy: -46.079 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -351.121244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.121244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.214025 (E_RNA) where: Base-Base interactions energy: -259.860 where: short stacking energy: -97.396 Base-Backbone interact. energy: -0.497 local terms energy: -103.796401 where: bonds (distance) C4'-P energy: -20.338 bonds (distance) P-C4' energy: -15.676 flat angles C4'-P-C4' energy: -22.378 flat angles P-C4'-P energy: -18.219 tors. eta vs tors. theta energy: -27.185 Dist. restrs. and SS energy: 12.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.939 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -363.369275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.369275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.509017 (E_RNA) where: Base-Base interactions energy: -257.016 where: short stacking energy: -93.765 Base-Backbone interact. energy: -0.396 local terms energy: -122.262679 where: bonds (distance) C4'-P energy: -25.602 bonds (distance) P-C4' energy: -29.998 flat angles C4'-P-C4' energy: -27.199 flat angles P-C4'-P energy: -8.246 tors. eta vs tors. theta energy: -31.217 Dist. restrs. and SS energy: 16.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -377.603737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.603737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.571724 (E_RNA) where: Base-Base interactions energy: -286.920 where: short stacking energy: -95.478 Base-Backbone interact. energy: -0.107 local terms energy: -96.608255 where: bonds (distance) C4'-P energy: -13.290 bonds (distance) P-C4' energy: -22.648 flat angles C4'-P-C4' energy: -23.411 flat angles P-C4'-P energy: -10.237 tors. eta vs tors. theta energy: -27.021 Dist. restrs. and SS energy: 4.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.063 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -364.582555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.582555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.641615 (E_RNA) where: Base-Base interactions energy: -266.333 where: short stacking energy: -90.464 Base-Backbone interact. energy: -0.321 local terms energy: -106.987011 where: bonds (distance) C4'-P energy: -29.303 bonds (distance) P-C4' energy: -15.211 flat angles C4'-P-C4' energy: -13.585 flat angles P-C4'-P energy: -17.467 tors. eta vs tors. theta energy: -31.420 Dist. restrs. and SS energy: 9.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -480.385271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.385271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.761828 (E_RNA) where: Base-Base interactions energy: -357.356 where: short stacking energy: -122.569 Base-Backbone interact. energy: 0.570 local terms energy: -125.975950 where: bonds (distance) C4'-P energy: -25.657 bonds (distance) P-C4' energy: -30.212 flat angles C4'-P-C4' energy: -21.307 flat angles P-C4'-P energy: -20.395 tors. eta vs tors. theta energy: -28.406 Dist. restrs. and SS energy: 2.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -465.847772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.847772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.945694 (E_RNA) where: Base-Base interactions energy: -351.153 where: short stacking energy: -122.788 Base-Backbone interact. energy: -0.319 local terms energy: -124.474427 where: bonds (distance) C4'-P energy: -24.130 bonds (distance) P-C4' energy: -28.709 flat angles C4'-P-C4' energy: -26.150 flat angles P-C4'-P energy: -17.203 tors. eta vs tors. theta energy: -28.283 Dist. restrs. and SS energy: 10.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -426.161212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.161212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.023281 (E_RNA) where: Base-Base interactions energy: -312.719 where: short stacking energy: -101.793 Base-Backbone interact. energy: -0.134 local terms energy: -122.147578 where: bonds (distance) C4'-P energy: -28.450 bonds (distance) P-C4' energy: -29.721 flat angles C4'-P-C4' energy: -27.434 flat angles P-C4'-P energy: -11.266 tors. eta vs tors. theta energy: -25.277 Dist. restrs. and SS energy: 4.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.978 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -400.810342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.810342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.313684 (E_RNA) where: Base-Base interactions energy: -311.977 where: short stacking energy: -96.669 Base-Backbone interact. energy: 1.519 local terms energy: -95.856382 where: bonds (distance) C4'-P energy: -13.189 bonds (distance) P-C4' energy: -27.732 flat angles C4'-P-C4' energy: -21.277 flat angles P-C4'-P energy: -14.712 tors. eta vs tors. theta energy: -18.945 Dist. restrs. and SS energy: 5.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -567.633849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.633849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.927826 (E_RNA) where: Base-Base interactions energy: -417.414 where: short stacking energy: -162.035 Base-Backbone interact. energy: -0.051 local terms energy: -150.604735 where: bonds (distance) C4'-P energy: -23.704 bonds (distance) P-C4' energy: -28.666 flat angles C4'-P-C4' energy: -29.550 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -49.575 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -419.744481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.744481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.869063 (E_RNA) where: Base-Base interactions energy: -321.624 where: short stacking energy: -106.462 Base-Backbone interact. energy: -0.320 local terms energy: -103.925151 where: bonds (distance) C4'-P energy: -22.474 bonds (distance) P-C4' energy: -25.125 flat angles C4'-P-C4' energy: -21.769 flat angles P-C4'-P energy: -7.850 tors. eta vs tors. theta energy: -26.707 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: 7, replica: 6 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -400.520086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.520086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.994334 (E_RNA) where: Base-Base interactions energy: -291.421 where: short stacking energy: -104.921 Base-Backbone interact. energy: 1.709 local terms energy: -123.282212 where: bonds (distance) C4'-P energy: -29.064 bonds (distance) P-C4' energy: -25.041 flat angles C4'-P-C4' energy: -22.829 flat angles P-C4'-P energy: -16.914 tors. eta vs tors. theta energy: -29.433 Dist. restrs. and SS energy: 12.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -392.686705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.686705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.417761 (E_RNA) where: Base-Base interactions energy: -286.649 where: short stacking energy: -101.070 Base-Backbone interact. energy: -0.456 local terms energy: -119.313118 where: bonds (distance) C4'-P energy: -20.271 bonds (distance) P-C4' energy: -24.630 flat angles C4'-P-C4' energy: -30.022 flat angles P-C4'-P energy: -18.761 tors. eta vs tors. theta energy: -25.629 Dist. restrs. and SS energy: 13.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -380.591689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.591689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.594793 (E_RNA) where: Base-Base interactions energy: -286.008 where: short stacking energy: -106.192 Base-Backbone interact. energy: -0.322 local terms energy: -105.265646 where: bonds (distance) C4'-P energy: -15.560 bonds (distance) P-C4' energy: -22.279 flat angles C4'-P-C4' energy: -21.771 flat angles P-C4'-P energy: -17.310 tors. eta vs tors. theta energy: -28.346 Dist. restrs. and SS energy: 11.003 (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: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -366.498853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.498853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.389586 (E_RNA) where: Base-Base interactions energy: -265.226 where: short stacking energy: -99.684 Base-Backbone interact. energy: -0.416 local terms energy: -109.746948 where: bonds (distance) C4'-P energy: -21.858 bonds (distance) P-C4' energy: -26.149 flat angles C4'-P-C4' energy: -20.616 flat angles P-C4'-P energy: -15.014 tors. eta vs tors. theta energy: -26.111 Dist. restrs. and SS energy: 8.891 (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: 3 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -491.576081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.576081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.028771 (E_RNA) where: Base-Base interactions energy: -372.652 where: short stacking energy: -123.619 Base-Backbone interact. energy: -0.208 local terms energy: -122.168904 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -30.665 flat angles C4'-P-C4' energy: -19.288 flat angles P-C4'-P energy: -17.532 tors. eta vs tors. theta energy: -28.495 Dist. restrs. and SS energy: 3.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -460.963954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.963954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.734357 (E_RNA) where: Base-Base interactions energy: -351.016 where: short stacking energy: -130.690 Base-Backbone interact. energy: -1.182 local terms energy: -119.538329 where: bonds (distance) C4'-P energy: -28.275 bonds (distance) P-C4' energy: -21.235 flat angles C4'-P-C4' energy: -27.528 flat angles P-C4'-P energy: -14.061 tors. eta vs tors. theta energy: -28.439 Dist. restrs. and SS energy: 10.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -438.071029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.071029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.802778 (E_RNA) where: Base-Base interactions energy: -322.400 where: short stacking energy: -109.887 Base-Backbone interact. energy: -0.321 local terms energy: -120.383156 where: bonds (distance) C4'-P energy: -30.479 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -24.362 flat angles P-C4'-P energy: -11.231 tors. eta vs tors. theta energy: -27.471 Dist. restrs. and SS energy: 4.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -561.230382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.230382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.781408 (E_RNA) where: Base-Base interactions energy: -408.073 where: short stacking energy: -156.506 Base-Backbone interact. energy: -0.576 local terms energy: -153.132727 where: bonds (distance) C4'-P energy: -27.294 bonds (distance) P-C4' energy: -27.829 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -17.462 tors. eta vs tors. theta energy: -49.271 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: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -406.586377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.586377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.370836 (E_RNA) where: Base-Base interactions energy: -308.827 where: short stacking energy: -113.871 Base-Backbone interact. energy: 1.313 local terms energy: -106.856988 where: bonds (distance) C4'-P energy: -28.404 bonds (distance) P-C4' energy: -14.686 flat angles C4'-P-C4' energy: -24.801 flat angles P-C4'-P energy: -15.159 tors. eta vs tors. theta energy: -23.806 Dist. restrs. and SS energy: 7.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -419.583538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.583538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.403462 (E_RNA) where: Base-Base interactions energy: -307.563 where: short stacking energy: -107.244 Base-Backbone interact. energy: 1.206 local terms energy: -122.046323 where: bonds (distance) C4'-P energy: -21.006 bonds (distance) P-C4' energy: -22.381 flat angles C4'-P-C4' energy: -29.259 flat angles P-C4'-P energy: -20.304 tors. eta vs tors. theta energy: -29.097 Dist. restrs. and SS energy: 8.820 (S_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: 7 Temperature: 1.200000 Total energy: -402.184968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.184968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.133700 (E_RNA) where: Base-Base interactions energy: -280.428 where: short stacking energy: -95.250 Base-Backbone interact. energy: -0.238 local terms energy: -130.541158 where: bonds (distance) C4'-P energy: -31.187 bonds (distance) P-C4' energy: -31.315 flat angles C4'-P-C4' energy: -21.501 flat angles P-C4'-P energy: -18.084 tors. eta vs tors. theta energy: -28.454 Dist. restrs. and SS energy: 6.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.073 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -412.162735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.162735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.177609 (E_RNA) where: Base-Base interactions energy: -310.333 where: short stacking energy: -111.306 Base-Backbone interact. energy: -0.941 local terms energy: -114.903124 where: bonds (distance) C4'-P energy: -23.364 bonds (distance) P-C4' energy: -25.457 flat angles C4'-P-C4' energy: -19.687 flat angles P-C4'-P energy: -20.412 tors. eta vs tors. theta energy: -25.982 Dist. restrs. and SS energy: 14.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -382.017243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.017243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.089737 (E_RNA) where: Base-Base interactions energy: -291.224 where: short stacking energy: -110.628 Base-Backbone interact. energy: -0.560 local terms energy: -107.305843 where: bonds (distance) C4'-P energy: -20.368 bonds (distance) P-C4' energy: -24.273 flat angles C4'-P-C4' energy: -22.649 flat angles P-C4'-P energy: -11.262 tors. eta vs tors. theta energy: -28.753 Dist. restrs. and SS energy: 17.072 (S_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: 7 Temperature: 1.350000 Total energy: -395.779816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.779816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.956267 (E_RNA) where: Base-Base interactions energy: -289.748 where: short stacking energy: -97.580 Base-Backbone interact. energy: -0.106 local terms energy: -113.102046 where: bonds (distance) C4'-P energy: -20.360 bonds (distance) P-C4' energy: -20.421 flat angles C4'-P-C4' energy: -22.405 flat angles P-C4'-P energy: -16.474 tors. eta vs tors. theta energy: -33.442 Dist. restrs. and SS energy: 7.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -499.943882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.943882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.803175 (E_RNA) where: Base-Base interactions energy: -372.227 where: short stacking energy: -131.135 Base-Backbone interact. energy: -0.197 local terms energy: -128.378898 where: bonds (distance) C4'-P energy: -31.389 bonds (distance) P-C4' energy: -28.337 flat angles C4'-P-C4' energy: -27.029 flat angles P-C4'-P energy: -13.628 tors. eta vs tors. theta energy: -27.995 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: 2, replica: 5 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -454.711787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.711787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.888987 (E_RNA) where: Base-Base interactions energy: -345.012 where: short stacking energy: -120.236 Base-Backbone interact. energy: 0.354 local terms energy: -116.230824 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -28.365 flat angles C4'-P-C4' energy: -25.277 flat angles P-C4'-P energy: -14.868 tors. eta vs tors. theta energy: -25.192 Dist. restrs. and SS energy: 6.177 (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: 9 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -576.676271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.676271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.921571 (E_RNA) where: Base-Base interactions energy: -423.648 where: short stacking energy: -164.574 Base-Backbone interact. energy: -0.212 local terms energy: -153.061319 where: bonds (distance) C4'-P energy: -26.659 bonds (distance) P-C4' energy: -28.352 flat angles C4'-P-C4' energy: -27.949 flat angles P-C4'-P energy: -21.010 tors. eta vs tors. theta energy: -49.092 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -433.135853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.135853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.241818 (E_RNA) where: Base-Base interactions energy: -310.378 where: short stacking energy: -106.603 Base-Backbone interact. energy: -0.445 local terms energy: -130.418650 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -29.830 flat angles C4'-P-C4' energy: -28.678 flat angles P-C4'-P energy: -17.576 tors. eta vs tors. theta energy: -28.142 Dist. restrs. and SS energy: 8.106 (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: 8 Temperature: 1.100000 Total energy: -419.268540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.268540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.318035 (E_RNA) where: Base-Base interactions energy: -322.960 where: short stacking energy: -109.932 Base-Backbone interact. energy: -0.935 local terms energy: -102.422602 where: bonds (distance) C4'-P energy: -25.101 bonds (distance) P-C4' energy: -25.321 flat angles C4'-P-C4' energy: -23.097 flat angles P-C4'-P energy: -5.046 tors. eta vs tors. theta energy: -23.858 Dist. restrs. and SS energy: 7.049 (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: 4 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -422.933231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.933231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.794606 (E_RNA) where: Base-Base interactions energy: -320.325 where: short stacking energy: -115.869 Base-Backbone interact. energy: -0.289 local terms energy: -112.180399 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -24.278 flat angles C4'-P-C4' energy: -25.164 flat angles P-C4'-P energy: -15.224 tors. eta vs tors. theta energy: -23.192 Dist. restrs. and SS energy: 9.861 (S_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: -418.633717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.633717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.027438 (E_RNA) where: Base-Base interactions energy: -308.881 where: short stacking energy: -123.446 Base-Backbone interact. energy: -0.550 local terms energy: -115.596435 where: bonds (distance) C4'-P energy: -23.880 bonds (distance) P-C4' energy: -33.353 flat angles C4'-P-C4' energy: -10.282 flat angles P-C4'-P energy: -17.713 tors. eta vs tors. theta energy: -30.369 Dist. restrs. and SS energy: 6.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -390.651300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.651300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.119536 (E_RNA) where: Base-Base interactions energy: -274.610 where: short stacking energy: -101.121 Base-Backbone interact. energy: -0.324 local terms energy: -125.185366 where: bonds (distance) C4'-P energy: -29.960 bonds (distance) P-C4' energy: -25.220 flat angles C4'-P-C4' energy: -24.360 flat angles P-C4'-P energy: -20.483 tors. eta vs tors. theta energy: -25.162 Dist. restrs. and SS energy: 9.468 (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: 10 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -403.366538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.366538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.788718 (E_RNA) where: Base-Base interactions energy: -286.517 where: short stacking energy: -100.980 Base-Backbone interact. energy: -1.469 local terms energy: -127.802812 where: bonds (distance) C4'-P energy: -21.046 bonds (distance) P-C4' energy: -28.048 flat angles C4'-P-C4' energy: -29.566 flat angles P-C4'-P energy: -18.480 tors. eta vs tors. theta energy: -30.663 Dist. restrs. and SS energy: 12.422 (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: 7 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -344.644146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.644146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.459970 (E_RNA) where: Base-Base interactions energy: -254.923 where: short stacking energy: -87.865 Base-Backbone interact. energy: 0.786 local terms energy: -105.007321 where: bonds (distance) C4'-P energy: -11.305 bonds (distance) P-C4' energy: -30.310 flat angles C4'-P-C4' energy: -18.613 flat angles P-C4'-P energy: -22.921 tors. eta vs tors. theta energy: -21.859 Dist. restrs. and SS energy: 13.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.684 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -508.442906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.442906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.254618 (E_RNA) where: Base-Base interactions energy: -374.849 where: short stacking energy: -128.107 Base-Backbone interact. energy: -0.213 local terms energy: -135.192396 where: bonds (distance) C4'-P energy: -27.967 bonds (distance) P-C4' energy: -30.127 flat angles C4'-P-C4' energy: -29.993 flat angles P-C4'-P energy: -17.416 tors. eta vs tors. theta energy: -29.689 Dist. restrs. and SS energy: 1.812 (S_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: -579.096053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.096053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.520167 (E_RNA) where: Base-Base interactions energy: -424.557 where: short stacking energy: -161.065 Base-Backbone interact. energy: -0.001 local terms energy: -154.961555 where: bonds (distance) C4'-P energy: -23.938 bonds (distance) P-C4' energy: -29.332 flat angles C4'-P-C4' energy: -30.752 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: -49.141 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: 3, replica: 5 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -442.160247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.160247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.954685 (E_RNA) where: Base-Base interactions energy: -336.659 where: short stacking energy: -127.733 Base-Backbone interact. energy: -0.113 local terms energy: -116.183038 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -26.162 flat angles C4'-P-C4' energy: -23.522 flat angles P-C4'-P energy: -12.768 tors. eta vs tors. theta energy: -27.899 Dist. restrs. and SS energy: 10.794 (S_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: 9 Temperature: 1.050000 Total energy: -430.276498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.276498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.763996 (E_RNA) where: Base-Base interactions energy: -311.659 where: short stacking energy: -101.663 Base-Backbone interact. energy: -0.152 local terms energy: -122.953216 where: bonds (distance) C4'-P energy: -22.961 bonds (distance) P-C4' energy: -29.656 flat angles C4'-P-C4' energy: -25.551 flat angles P-C4'-P energy: -17.112 tors. eta vs tors. theta energy: -27.672 Dist. restrs. and SS energy: 4.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -460.988274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.988274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.684131 (E_RNA) where: Base-Base interactions energy: -344.532 where: short stacking energy: -137.801 Base-Backbone interact. energy: -0.281 local terms energy: -122.870200 where: bonds (distance) C4'-P energy: -21.900 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -26.979 flat angles P-C4'-P energy: -11.552 tors. eta vs tors. theta energy: -34.262 Dist. restrs. and SS energy: 6.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -462.394257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.394257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.885698 (E_RNA) where: Base-Base interactions energy: -340.453 where: short stacking energy: -132.565 Base-Backbone interact. energy: -0.441 local terms energy: -126.991627 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -21.648 flat angles C4'-P-C4' energy: -27.158 flat angles P-C4'-P energy: -17.784 tors. eta vs tors. theta energy: -36.593 Dist. restrs. and SS energy: 5.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -406.066415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.066415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.248736 (E_RNA) where: Base-Base interactions energy: -305.407 where: short stacking energy: -114.245 Base-Backbone interact. energy: -0.242 local terms energy: -112.599621 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -24.902 flat angles C4'-P-C4' energy: -23.189 flat angles P-C4'-P energy: -12.529 tors. eta vs tors. theta energy: -27.802 Dist. restrs. and SS energy: 12.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -432.404903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.404903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.397947 (E_RNA) where: Base-Base interactions energy: -314.901 where: short stacking energy: -108.482 Base-Backbone interact. energy: -0.236 local terms energy: -123.261190 where: bonds (distance) C4'-P energy: -30.355 bonds (distance) P-C4' energy: -22.140 flat angles C4'-P-C4' energy: -21.202 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -28.990 Dist. restrs. and SS energy: 5.993 (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: 6 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -382.592276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.592276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.956605 (E_RNA) where: Base-Base interactions energy: -294.649 where: short stacking energy: -105.501 Base-Backbone interact. energy: -0.198 local terms energy: -100.108874 where: bonds (distance) C4'-P energy: -18.320 bonds (distance) P-C4' energy: -26.365 flat angles C4'-P-C4' energy: -20.512 flat angles P-C4'-P energy: -10.568 tors. eta vs tors. theta energy: -24.345 Dist. restrs. and SS energy: 12.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -365.584859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.584859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.765276 (E_RNA) where: Base-Base interactions energy: -268.783 where: short stacking energy: -105.790 Base-Backbone interact. energy: -0.651 local terms energy: -110.330548 where: bonds (distance) C4'-P energy: -19.298 bonds (distance) P-C4' energy: -17.156 flat angles C4'-P-C4' energy: -26.705 flat angles P-C4'-P energy: -15.970 tors. eta vs tors. theta energy: -31.201 Dist. restrs. and SS energy: 14.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -592.386893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.386893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.803797 (E_RNA) where: Base-Base interactions energy: -438.172 where: short stacking energy: -171.148 Base-Backbone interact. energy: -0.001 local terms energy: -155.088800 where: bonds (distance) C4'-P energy: -27.151 bonds (distance) P-C4' energy: -26.537 flat angles C4'-P-C4' energy: -29.255 flat angles P-C4'-P energy: -24.570 tors. eta vs tors. theta energy: -47.576 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.458 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -484.056516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.056516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.765238 (E_RNA) where: Base-Base interactions energy: -365.988 where: short stacking energy: -122.110 Base-Backbone interact. energy: -0.284 local terms energy: -119.492944 where: bonds (distance) C4'-P energy: -25.648 bonds (distance) P-C4' energy: -27.619 flat angles C4'-P-C4' energy: -24.175 flat angles P-C4'-P energy: -10.497 tors. eta vs tors. theta energy: -31.554 Dist. restrs. and SS energy: 1.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -444.458452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.458452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.953683 (E_RNA) where: Base-Base interactions energy: -338.083 where: short stacking energy: -106.782 Base-Backbone interact. energy: -0.097 local terms energy: -109.773686 where: bonds (distance) C4'-P energy: -20.301 bonds (distance) P-C4' energy: -20.983 flat angles C4'-P-C4' energy: -25.025 flat angles P-C4'-P energy: -16.254 tors. eta vs tors. theta energy: -27.210 Dist. restrs. and SS energy: 3.495 (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: 10 Temperature: 1.050000 Total energy: -431.695150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.695150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.547010 (E_RNA) where: Base-Base interactions energy: -320.658 where: short stacking energy: -120.858 Base-Backbone interact. energy: -0.423 local terms energy: -120.474601 where: bonds (distance) C4'-P energy: -26.693 bonds (distance) P-C4' energy: -21.239 flat angles C4'-P-C4' energy: -28.883 flat angles P-C4'-P energy: -14.757 tors. eta vs tors. theta energy: -28.902 Dist. restrs. and SS energy: 9.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -459.542721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.542721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.856336 (E_RNA) where: Base-Base interactions energy: -337.513 where: short stacking energy: -131.126 Base-Backbone interact. energy: -0.307 local terms energy: -131.036627 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -19.696 flat angles C4'-P-C4' energy: -28.973 flat angles P-C4'-P energy: -17.959 tors. eta vs tors. theta energy: -37.950 Dist. restrs. and SS energy: 9.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -453.951583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.951583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.096145 (E_RNA) where: Base-Base interactions energy: -334.743 where: short stacking energy: -120.730 Base-Backbone interact. energy: -0.438 local terms energy: -125.202133 where: bonds (distance) C4'-P energy: -21.852 bonds (distance) P-C4' energy: -32.402 flat angles C4'-P-C4' energy: -23.441 flat angles P-C4'-P energy: -11.600 tors. eta vs tors. theta energy: -35.907 Dist. restrs. and SS energy: 6.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -449.729686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.729686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.672649 (E_RNA) where: Base-Base interactions energy: -333.160 where: short stacking energy: -117.288 Base-Backbone interact. energy: -0.415 local terms energy: -121.098160 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -24.505 flat angles C4'-P-C4' energy: -31.378 flat angles P-C4'-P energy: -13.191 tors. eta vs tors. theta energy: -28.320 Dist. restrs. and SS energy: 4.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -391.670131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.670131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.262715 (E_RNA) where: Base-Base interactions energy: -290.578 where: short stacking energy: -117.005 Base-Backbone interact. energy: 1.327 local terms energy: -121.012063 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -27.086 flat angles C4'-P-C4' energy: -20.948 flat angles P-C4'-P energy: -17.860 tors. eta vs tors. theta energy: -30.304 Dist. restrs. and SS energy: 18.593 (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: 6 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -391.938864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.938864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.472690 (E_RNA) where: Base-Base interactions energy: -288.786 where: short stacking energy: -108.641 Base-Backbone interact. energy: 1.042 local terms energy: -113.729459 where: bonds (distance) C4'-P energy: -31.353 bonds (distance) P-C4' energy: -18.020 flat angles C4'-P-C4' energy: -23.103 flat angles P-C4'-P energy: -16.720 tors. eta vs tors. theta energy: -24.534 Dist. restrs. and SS energy: 9.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -362.141772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.141772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.998295 (E_RNA) where: Base-Base interactions energy: -263.366 where: short stacking energy: -97.076 Base-Backbone interact. energy: -1.194 local terms energy: -110.438218 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -23.932 flat angles C4'-P-C4' energy: -29.091 flat angles P-C4'-P energy: -15.003 tors. eta vs tors. theta energy: -19.926 Dist. restrs. and SS energy: 12.857 (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: 9 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -586.934045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.934045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.962058 (E_RNA) where: Base-Base interactions energy: -435.658 where: short stacking energy: -168.370 Base-Backbone interact. energy: -0.003 local terms energy: -151.333598 where: bonds (distance) C4'-P energy: -24.006 bonds (distance) P-C4' energy: -26.054 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -24.392 tors. eta vs tors. theta energy: -47.276 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -446.028314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.028314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.089119 (E_RNA) where: Base-Base interactions energy: -319.189 where: short stacking energy: -114.546 Base-Backbone interact. energy: 0.561 local terms energy: -134.461425 where: bonds (distance) C4'-P energy: -30.435 bonds (distance) P-C4' energy: -29.618 flat angles C4'-P-C4' energy: -31.270 flat angles P-C4'-P energy: -16.728 tors. eta vs tors. theta energy: -26.410 Dist. restrs. and SS energy: 7.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -484.050388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.050388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.116494 (E_RNA) where: Base-Base interactions energy: -346.869 where: short stacking energy: -127.139 Base-Backbone interact. energy: -0.446 local terms energy: -144.801808 where: bonds (distance) C4'-P energy: -30.779 bonds (distance) P-C4' energy: -31.470 flat angles C4'-P-C4' energy: -31.163 flat angles P-C4'-P energy: -20.318 tors. eta vs tors. theta energy: -31.072 Dist. restrs. and SS energy: 8.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -487.461240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.461240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.228165 (E_RNA) where: Base-Base interactions energy: -370.472 where: short stacking energy: -143.879 Base-Backbone interact. energy: -0.215 local terms energy: -122.540842 where: bonds (distance) C4'-P energy: -23.968 bonds (distance) P-C4' energy: -25.542 flat angles C4'-P-C4' energy: -22.617 flat angles P-C4'-P energy: -13.111 tors. eta vs tors. theta energy: -37.303 Dist. restrs. and SS energy: 5.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -450.170419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.170419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.116688 (E_RNA) where: Base-Base interactions energy: -329.466 where: short stacking energy: -122.101 Base-Backbone interact. energy: -0.324 local terms energy: -130.327115 where: bonds (distance) C4'-P energy: -30.890 bonds (distance) P-C4' energy: -21.630 flat angles C4'-P-C4' energy: -28.019 flat angles P-C4'-P energy: -20.539 tors. eta vs tors. theta energy: -29.249 Dist. restrs. and SS energy: 9.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -445.062465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.062465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.690853 (E_RNA) where: Base-Base interactions energy: -327.038 where: short stacking energy: -134.450 Base-Backbone interact. energy: -0.212 local terms energy: -129.311907 where: bonds (distance) C4'-P energy: -20.900 bonds (distance) P-C4' energy: -24.074 flat angles C4'-P-C4' energy: -30.745 flat angles P-C4'-P energy: -14.506 tors. eta vs tors. theta energy: -39.088 Dist. restrs. and SS energy: 9.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.871 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -449.515108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.515108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.226578 (E_RNA) where: Base-Base interactions energy: -329.257 where: short stacking energy: -115.296 Base-Backbone interact. energy: -0.738 local terms energy: -123.231515 where: bonds (distance) C4'-P energy: -24.911 bonds (distance) P-C4' energy: -21.790 flat angles C4'-P-C4' energy: -26.488 flat angles P-C4'-P energy: -18.718 tors. eta vs tors. theta energy: -31.325 Dist. restrs. and SS energy: 3.711 (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: 6 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -477.527097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.527097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.102204 (E_RNA) where: Base-Base interactions energy: -359.698 where: short stacking energy: -130.493 Base-Backbone interact. energy: 0.841 local terms energy: -125.245666 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -20.857 flat angles C4'-P-C4' energy: -27.913 flat angles P-C4'-P energy: -14.527 tors. eta vs tors. theta energy: -36.609 Dist. restrs. and SS energy: 6.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -397.016834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.016834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.519466 (E_RNA) where: Base-Base interactions energy: -297.631 where: short stacking energy: -115.016 Base-Backbone interact. energy: -0.693 local terms energy: -109.195982 where: bonds (distance) C4'-P energy: -18.876 bonds (distance) P-C4' energy: -24.418 flat angles C4'-P-C4' energy: -19.853 flat angles P-C4'-P energy: -11.967 tors. eta vs tors. theta energy: -34.083 Dist. restrs. and SS energy: 10.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -385.237600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.237600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.477086 (E_RNA) where: Base-Base interactions energy: -277.171 where: short stacking energy: -100.666 Base-Backbone interact. energy: -0.947 local terms energy: -118.359387 where: bonds (distance) C4'-P energy: -28.534 bonds (distance) P-C4' energy: -28.613 flat angles C4'-P-C4' energy: -23.674 flat angles P-C4'-P energy: -13.677 tors. eta vs tors. theta energy: -23.862 Dist. restrs. and SS energy: 11.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -593.346826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.346826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.534477 (E_RNA) where: Base-Base interactions energy: -425.513 where: short stacking energy: -162.982 Base-Backbone interact. energy: -0.000 local terms energy: -168.021564 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -31.440 flat angles C4'-P-C4' energy: -35.998 flat angles P-C4'-P energy: -25.959 tors. eta vs tors. theta energy: -48.733 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: 1 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -459.000252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.000252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.296113 (E_RNA) where: Base-Base interactions energy: -350.380 where: short stacking energy: -117.665 Base-Backbone interact. energy: -0.083 local terms energy: -115.833259 where: bonds (distance) C4'-P energy: -23.422 bonds (distance) P-C4' energy: -28.114 flat angles C4'-P-C4' energy: -23.605 flat angles P-C4'-P energy: -18.371 tors. eta vs tors. theta energy: -22.321 Dist. restrs. and SS energy: 7.296 (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: 8 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -497.546052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.546052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.380826 (E_RNA) where: Base-Base interactions energy: -367.446 where: short stacking energy: -134.296 Base-Backbone interact. energy: -0.309 local terms energy: -136.625292 where: bonds (distance) C4'-P energy: -30.247 bonds (distance) P-C4' energy: -23.667 flat angles C4'-P-C4' energy: -26.150 flat angles P-C4'-P energy: -17.091 tors. eta vs tors. theta energy: -39.470 Dist. restrs. and SS energy: 6.835 (S_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: 12 Temperature: 1.050000 Total energy: -467.195422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.195422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.270537 (E_RNA) where: Base-Base interactions energy: -350.484 where: short stacking energy: -132.537 Base-Backbone interact. energy: -0.429 local terms energy: -123.356945 where: bonds (distance) C4'-P energy: -24.540 bonds (distance) P-C4' energy: -21.616 flat angles C4'-P-C4' energy: -28.822 flat angles P-C4'-P energy: -18.048 tors. eta vs tors. theta energy: -30.331 Dist. restrs. and SS energy: 7.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -482.507246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.507246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.482489 (E_RNA) where: Base-Base interactions energy: -358.295 where: short stacking energy: -131.000 Base-Backbone interact. energy: -0.239 local terms energy: -126.115515 where: bonds (distance) C4'-P energy: -23.566 bonds (distance) P-C4' energy: -21.287 flat angles C4'-P-C4' energy: -20.867 flat angles P-C4'-P energy: -21.518 tors. eta vs tors. theta energy: -38.878 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.168 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -442.743110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.743110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.346959 (E_RNA) where: Base-Base interactions energy: -331.086 where: short stacking energy: -121.800 Base-Backbone interact. energy: -0.378 local terms energy: -122.590509 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -22.508 flat angles C4'-P-C4' energy: -19.622 flat angles P-C4'-P energy: -20.576 tors. eta vs tors. theta energy: -38.105 Dist. restrs. and SS energy: 10.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.707 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -484.176932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.176932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.260866 (E_RNA) where: Base-Base interactions energy: -356.961 where: short stacking energy: -135.628 Base-Backbone interact. energy: -1.322 local terms energy: -129.976998 where: bonds (distance) C4'-P energy: -24.306 bonds (distance) P-C4' energy: -19.757 flat angles C4'-P-C4' energy: -24.477 flat angles P-C4'-P energy: -22.333 tors. eta vs tors. theta energy: -39.105 Dist. restrs. and SS energy: 4.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -423.666197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.666197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.435209 (E_RNA) where: Base-Base interactions energy: -323.171 where: short stacking energy: -118.510 Base-Backbone interact. energy: 1.657 local terms energy: -107.921052 where: bonds (distance) C4'-P energy: -16.419 bonds (distance) P-C4' energy: -30.301 flat angles C4'-P-C4' energy: -22.806 flat angles P-C4'-P energy: -6.162 tors. eta vs tors. theta energy: -32.233 Dist. restrs. and SS energy: 5.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -463.304586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.304586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.069391 (E_RNA) where: Base-Base interactions energy: -347.200 where: short stacking energy: -133.271 Base-Backbone interact. energy: 5.525 local terms energy: -130.394141 where: bonds (distance) C4'-P energy: -24.307 bonds (distance) P-C4' energy: -24.076 flat angles C4'-P-C4' energy: -22.292 flat angles P-C4'-P energy: -17.638 tors. eta vs tors. theta energy: -42.081 Dist. restrs. and SS energy: 8.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -398.162139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.162139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.480859 (E_RNA) where: Base-Base interactions energy: -303.050 where: short stacking energy: -102.870 Base-Backbone interact. energy: 1.932 local terms energy: -110.363451 where: bonds (distance) C4'-P energy: -24.971 bonds (distance) P-C4' energy: -25.135 flat angles C4'-P-C4' energy: -22.938 flat angles P-C4'-P energy: -11.302 tors. eta vs tors. theta energy: -26.018 Dist. restrs. and SS energy: 13.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -583.751090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.751090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.133503 (E_RNA) where: Base-Base interactions energy: -418.057 where: short stacking energy: -160.575 Base-Backbone interact. energy: -0.003 local terms energy: -166.073757 where: bonds (distance) C4'-P energy: -31.025 bonds (distance) P-C4' energy: -31.158 flat angles C4'-P-C4' energy: -35.638 flat angles P-C4'-P energy: -20.722 tors. eta vs tors. theta energy: -47.530 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: 8 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -496.273004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.273004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.684958 (E_RNA) where: Base-Base interactions energy: -358.213 where: short stacking energy: -145.515 Base-Backbone interact. energy: 0.369 local terms energy: -148.841276 where: bonds (distance) C4'-P energy: -27.901 bonds (distance) P-C4' energy: -31.969 flat angles C4'-P-C4' energy: -26.262 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -40.993 Dist. restrs. and SS energy: 10.412 (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: 1 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -457.929937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.929937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.957224 (E_RNA) where: Base-Base interactions energy: -333.828 where: short stacking energy: -116.004 Base-Backbone interact. energy: -0.038 local terms energy: -134.091385 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -28.024 flat angles C4'-P-C4' energy: -25.995 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -31.709 Dist. restrs. and SS energy: 10.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -509.009237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.009237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.325955 (E_RNA) where: Base-Base interactions energy: -380.988 where: short stacking energy: -134.407 Base-Backbone interact. energy: -0.408 local terms energy: -133.091083 where: bonds (distance) C4'-P energy: -27.622 bonds (distance) P-C4' energy: -23.430 flat angles C4'-P-C4' energy: -28.083 flat angles P-C4'-P energy: -14.039 tors. eta vs tors. theta energy: -39.918 Dist. restrs. and SS energy: 4.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.162 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -468.512437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.512437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.317813 (E_RNA) where: Base-Base interactions energy: -355.950 where: short stacking energy: -121.674 Base-Backbone interact. energy: -0.615 local terms energy: -116.752904 where: bonds (distance) C4'-P energy: -29.413 bonds (distance) P-C4' energy: -21.136 flat angles C4'-P-C4' energy: -21.351 flat angles P-C4'-P energy: -19.278 tors. eta vs tors. theta energy: -25.574 Dist. restrs. and SS energy: 4.805 (S_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: -489.687396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.687396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.790447 (E_RNA) where: Base-Base interactions energy: -361.489 where: short stacking energy: -134.048 Base-Backbone interact. energy: -0.795 local terms energy: -133.506734 where: bonds (distance) C4'-P energy: -20.612 bonds (distance) P-C4' energy: -23.177 flat angles C4'-P-C4' energy: -28.038 flat angles P-C4'-P energy: -21.668 tors. eta vs tors. theta energy: -40.011 Dist. restrs. and SS energy: 6.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -436.145754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.145754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.503172 (E_RNA) where: Base-Base interactions energy: -309.294 where: short stacking energy: -121.624 Base-Backbone interact. energy: -0.450 local terms energy: -136.553690 where: bonds (distance) C4'-P energy: -23.099 bonds (distance) P-C4' energy: -30.765 flat angles C4'-P-C4' energy: -33.029 flat angles P-C4'-P energy: -13.212 tors. eta vs tors. theta energy: -36.448 Dist. restrs. and SS energy: 9.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.794 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -475.159216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.159216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.286965 (E_RNA) where: Base-Base interactions energy: -354.728 where: short stacking energy: -139.032 Base-Backbone interact. energy: -0.476 local terms energy: -126.082583 where: bonds (distance) C4'-P energy: -22.742 bonds (distance) P-C4' energy: -16.272 flat angles C4'-P-C4' energy: -32.389 flat angles P-C4'-P energy: -16.167 tors. eta vs tors. theta energy: -38.513 Dist. restrs. and SS energy: 6.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -425.662270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.662270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.550167 (E_RNA) where: Base-Base interactions energy: -317.573 where: short stacking energy: -126.009 Base-Backbone interact. energy: -0.275 local terms energy: -123.702580 where: bonds (distance) C4'-P energy: -21.345 bonds (distance) P-C4' energy: -20.683 flat angles C4'-P-C4' energy: -23.696 flat angles P-C4'-P energy: -21.071 tors. eta vs tors. theta energy: -36.908 Dist. restrs. and SS energy: 15.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -377.000032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.000032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.660572 (E_RNA) where: Base-Base interactions energy: -281.237 where: short stacking energy: -106.977 Base-Backbone interact. energy: 0.937 local terms energy: -111.361353 where: bonds (distance) C4'-P energy: -20.620 bonds (distance) P-C4' energy: -26.882 flat angles C4'-P-C4' energy: -24.271 flat angles P-C4'-P energy: -12.985 tors. eta vs tors. theta energy: -26.604 Dist. restrs. and SS energy: 14.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -606.249796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.249796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.379423 (E_RNA) where: Base-Base interactions energy: -434.175 where: short stacking energy: -172.651 Base-Backbone interact. energy: -0.167 local terms energy: -172.036963 where: bonds (distance) C4'-P energy: -28.077 bonds (distance) P-C4' energy: -32.756 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -29.941 tors. eta vs tors. theta energy: -50.410 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -500.394976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.394976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.391797 (E_RNA) where: Base-Base interactions energy: -364.128 where: short stacking energy: -138.699 Base-Backbone interact. energy: -0.238 local terms energy: -141.026150 where: bonds (distance) C4'-P energy: -30.276 bonds (distance) P-C4' energy: -26.902 flat angles C4'-P-C4' energy: -24.855 flat angles P-C4'-P energy: -16.244 tors. eta vs tors. theta energy: -42.750 Dist. restrs. and SS energy: 4.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -521.298064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.298064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.856036 (E_RNA) where: Base-Base interactions energy: -387.510 where: short stacking energy: -145.602 Base-Backbone interact. energy: -0.551 local terms energy: -138.794828 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -29.620 flat angles C4'-P-C4' energy: -27.442 flat angles P-C4'-P energy: -14.378 tors. eta vs tors. theta energy: -43.265 Dist. restrs. and SS energy: 5.558 (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: 1 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -455.074250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.074250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.566395 (E_RNA) where: Base-Base interactions energy: -340.403 where: short stacking energy: -113.320 Base-Backbone interact. energy: -0.270 local terms energy: -126.893220 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -23.895 flat angles C4'-P-C4' energy: -26.201 flat angles P-C4'-P energy: -20.392 tors. eta vs tors. theta energy: -30.875 Dist. restrs. and SS energy: 12.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -490.396588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.396588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.560384 (E_RNA) where: Base-Base interactions energy: -366.838 where: short stacking energy: -135.705 Base-Backbone interact. energy: -0.173 local terms energy: -129.002443 where: bonds (distance) C4'-P energy: -15.635 bonds (distance) P-C4' energy: -23.977 flat angles C4'-P-C4' energy: -27.014 flat angles P-C4'-P energy: -21.755 tors. eta vs tors. theta energy: -40.622 Dist. restrs. and SS energy: 5.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.453 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -442.864945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.864945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.647712 (E_RNA) where: Base-Base interactions energy: -345.443 where: short stacking energy: -127.320 Base-Backbone interact. energy: -0.640 local terms energy: -105.564352 where: bonds (distance) C4'-P energy: -24.225 bonds (distance) P-C4' energy: -21.950 flat angles C4'-P-C4' energy: -13.454 flat angles P-C4'-P energy: -14.498 tors. eta vs tors. theta energy: -31.438 Dist. restrs. and SS energy: 8.783 (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: 7 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -475.135327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.135327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.723429 (E_RNA) where: Base-Base interactions energy: -353.632 where: short stacking energy: -134.415 Base-Backbone interact. energy: 0.783 local terms energy: -127.874566 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -26.457 flat angles C4'-P-C4' energy: -26.314 flat angles P-C4'-P energy: -14.486 tors. eta vs tors. theta energy: -36.134 Dist. restrs. and SS energy: 5.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -437.131635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.131635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.035267 (E_RNA) where: Base-Base interactions energy: -306.939 where: short stacking energy: -118.725 Base-Backbone interact. energy: -0.539 local terms energy: -135.556582 where: bonds (distance) C4'-P energy: -17.798 bonds (distance) P-C4' energy: -30.195 flat angles C4'-P-C4' energy: -26.561 flat angles P-C4'-P energy: -24.248 tors. eta vs tors. theta energy: -36.755 Dist. restrs. and SS energy: 5.904 (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: 10 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -430.771894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.771894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.881783 (E_RNA) where: Base-Base interactions energy: -321.339 where: short stacking energy: -120.957 Base-Backbone interact. energy: -0.268 local terms energy: -118.274130 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -26.998 flat angles C4'-P-C4' energy: -29.011 flat angles P-C4'-P energy: -9.824 tors. eta vs tors. theta energy: -31.771 Dist. restrs. and SS energy: 9.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -394.976133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.976133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.927649 (E_RNA) where: Base-Base interactions energy: -292.028 where: short stacking energy: -105.372 Base-Backbone interact. energy: -1.819 local terms energy: -110.657079 where: bonds (distance) C4'-P energy: -17.623 bonds (distance) P-C4' energy: -32.374 flat angles C4'-P-C4' energy: -23.839 flat angles P-C4'-P energy: -11.448 tors. eta vs tors. theta energy: -25.374 Dist. restrs. and SS energy: 8.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.576 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -594.516811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.516811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.606985 (E_RNA) where: Base-Base interactions energy: -433.007 where: short stacking energy: -165.004 Base-Backbone interact. energy: -0.009 local terms energy: -161.591030 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -24.990 flat angles C4'-P-C4' energy: -33.795 flat angles P-C4'-P energy: -25.617 tors. eta vs tors. theta energy: -52.615 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: 5 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -523.397551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.397551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.326769 (E_RNA) where: Base-Base interactions energy: -383.047 where: short stacking energy: -147.183 Base-Backbone interact. energy: -0.067 local terms energy: -143.213141 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -28.494 flat angles C4'-P-C4' energy: -28.084 flat angles P-C4'-P energy: -24.211 tors. eta vs tors. theta energy: -40.425 Dist. restrs. and SS energy: 2.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -493.510629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.510629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.508739 (E_RNA) where: Base-Base interactions energy: -358.196 where: short stacking energy: -130.060 Base-Backbone interact. energy: -0.252 local terms energy: -140.060451 where: bonds (distance) C4'-P energy: -28.784 bonds (distance) P-C4' energy: -28.488 flat angles C4'-P-C4' energy: -25.423 flat angles P-C4'-P energy: -17.680 tors. eta vs tors. theta energy: -39.686 Dist. restrs. and SS energy: 4.998 (S_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: -511.871482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.871482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.605497 (E_RNA) where: Base-Base interactions energy: -371.543 where: short stacking energy: -134.650 Base-Backbone interact. energy: -0.705 local terms energy: -143.800889 where: bonds (distance) C4'-P energy: -27.882 bonds (distance) P-C4' energy: -27.113 flat angles C4'-P-C4' energy: -27.227 flat angles P-C4'-P energy: -21.314 tors. eta vs tors. theta energy: -40.266 Dist. restrs. and SS energy: 3.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -428.587382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.587382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.448873 (E_RNA) where: Base-Base interactions energy: -314.170 where: short stacking energy: -110.685 Base-Backbone interact. energy: 1.424 local terms energy: -119.703309 where: bonds (distance) C4'-P energy: -19.652 bonds (distance) P-C4' energy: -29.927 flat angles C4'-P-C4' energy: -29.545 flat angles P-C4'-P energy: -13.934 tors. eta vs tors. theta energy: -26.645 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: 6, replica: 7 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -491.592839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.592839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.651126 (E_RNA) where: Base-Base interactions energy: -361.313 where: short stacking energy: -140.855 Base-Backbone interact. energy: -0.497 local terms energy: -134.840547 where: bonds (distance) C4'-P energy: -21.248 bonds (distance) P-C4' energy: -22.696 flat angles C4'-P-C4' energy: -28.729 flat angles P-C4'-P energy: -22.633 tors. eta vs tors. theta energy: -39.535 Dist. restrs. and SS energy: 5.058 (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: 3 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -455.783293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.783293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.997644 (E_RNA) where: Base-Base interactions energy: -332.033 where: short stacking energy: -123.726 Base-Backbone interact. energy: -0.532 local terms energy: -128.621912 where: bonds (distance) C4'-P energy: -18.554 bonds (distance) P-C4' energy: -29.201 flat angles C4'-P-C4' energy: -24.096 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -34.434 Dist. restrs. and SS energy: 5.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -432.302906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.302906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.115688 (E_RNA) where: Base-Base interactions energy: -316.667 where: short stacking energy: -128.479 Base-Backbone interact. energy: -0.266 local terms energy: -126.183304 where: bonds (distance) C4'-P energy: -27.850 bonds (distance) P-C4' energy: -21.917 flat angles C4'-P-C4' energy: -28.056 flat angles P-C4'-P energy: -11.565 tors. eta vs tors. theta energy: -36.795 Dist. restrs. and SS energy: 10.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -423.155706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.155706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.684985 (E_RNA) where: Base-Base interactions energy: -317.949 where: short stacking energy: -127.655 Base-Backbone interact. energy: -0.833 local terms energy: -112.903450 where: bonds (distance) C4'-P energy: -15.454 bonds (distance) P-C4' energy: -23.730 flat angles C4'-P-C4' energy: -30.630 flat angles P-C4'-P energy: -9.346 tors. eta vs tors. theta energy: -33.744 Dist. restrs. and SS energy: 8.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -361.845004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.845004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.934187 (E_RNA) where: Base-Base interactions energy: -270.639 where: short stacking energy: -87.753 Base-Backbone interact. energy: -0.956 local terms energy: -100.405134 where: bonds (distance) C4'-P energy: -24.743 bonds (distance) P-C4' energy: -24.082 flat angles C4'-P-C4' energy: -15.127 flat angles P-C4'-P energy: -6.609 tors. eta vs tors. theta energy: -29.845 Dist. restrs. and SS energy: 10.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -592.772524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.772524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.895753 (E_RNA) where: Base-Base interactions energy: -433.252 where: short stacking energy: -171.286 Base-Backbone interact. energy: -0.001 local terms energy: -159.642820 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -23.678 flat angles C4'-P-C4' energy: -35.382 flat angles P-C4'-P energy: -24.646 tors. eta vs tors. theta energy: -50.355 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -534.243768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.243768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.368843 (E_RNA) where: Base-Base interactions energy: -381.185 where: short stacking energy: -146.880 Base-Backbone interact. energy: -0.816 local terms energy: -154.524737 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -35.744 flat angles C4'-P-C4' energy: -23.268 flat angles P-C4'-P energy: -26.639 tors. eta vs tors. theta energy: -43.260 Dist. restrs. and SS energy: 1.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.157 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -509.214728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.214728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.018910 (E_RNA) where: Base-Base interactions energy: -374.427 where: short stacking energy: -137.361 Base-Backbone interact. energy: -0.331 local terms energy: -139.260719 where: bonds (distance) C4'-P energy: -26.762 bonds (distance) P-C4' energy: -29.508 flat angles C4'-P-C4' energy: -24.547 flat angles P-C4'-P energy: -18.448 tors. eta vs tors. theta energy: -39.996 Dist. restrs. and SS energy: 4.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -478.311347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.311347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.021139 (E_RNA) where: Base-Base interactions energy: -357.473 where: short stacking energy: -136.187 Base-Backbone interact. energy: -0.118 local terms energy: -130.429704 where: bonds (distance) C4'-P energy: -13.728 bonds (distance) P-C4' energy: -27.665 flat angles C4'-P-C4' energy: -31.382 flat angles P-C4'-P energy: -19.942 tors. eta vs tors. theta energy: -37.713 Dist. restrs. and SS energy: 9.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -483.035402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.035402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.427633 (E_RNA) where: Base-Base interactions energy: -354.174 where: short stacking energy: -132.722 Base-Backbone interact. energy: 2.329 local terms energy: -139.582801 where: bonds (distance) C4'-P energy: -28.239 bonds (distance) P-C4' energy: -26.777 flat angles C4'-P-C4' energy: -25.554 flat angles P-C4'-P energy: -21.076 tors. eta vs tors. theta energy: -37.937 Dist. restrs. and SS energy: 8.392 (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: 1 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -440.089096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.089096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.312138 (E_RNA) where: Base-Base interactions energy: -323.838 where: short stacking energy: -108.131 Base-Backbone interact. energy: -0.057 local terms energy: -118.417343 where: bonds (distance) C4'-P energy: -22.472 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -20.963 flat angles P-C4'-P energy: -18.150 tors. eta vs tors. theta energy: -28.373 Dist. restrs. and SS energy: 2.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -441.141151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.141151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.888185 (E_RNA) where: Base-Base interactions energy: -318.603 where: short stacking energy: -108.163 Base-Backbone interact. energy: 2.604 local terms energy: -128.888974 where: bonds (distance) C4'-P energy: -24.750 bonds (distance) P-C4' energy: -28.357 flat angles C4'-P-C4' energy: -28.530 flat angles P-C4'-P energy: -17.278 tors. eta vs tors. theta energy: -29.974 Dist. restrs. and SS energy: 3.747 (S_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: 16 Temperature: 1.250000 Total energy: -441.707426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.707426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.028950 (E_RNA) where: Base-Base interactions energy: -334.742 where: short stacking energy: -126.614 Base-Backbone interact. energy: -0.459 local terms energy: -110.827768 where: bonds (distance) C4'-P energy: -14.624 bonds (distance) P-C4' energy: -19.253 flat angles C4'-P-C4' energy: -26.869 flat angles P-C4'-P energy: -14.477 tors. eta vs tors. theta energy: -35.605 Dist. restrs. and SS energy: 4.322 (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: 4 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -352.229960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.229960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.675649 (E_RNA) where: Base-Base interactions energy: -258.853 where: short stacking energy: -89.684 Base-Backbone interact. energy: -0.212 local terms energy: -104.610155 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -24.563 flat angles C4'-P-C4' energy: -18.457 flat angles P-C4'-P energy: -13.191 tors. eta vs tors. theta energy: -20.993 Dist. restrs. and SS energy: 11.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -416.808899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.808899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.556727 (E_RNA) where: Base-Base interactions energy: -302.479 where: short stacking energy: -109.382 Base-Backbone interact. energy: 0.764 local terms energy: -126.841395 where: bonds (distance) C4'-P energy: -23.791 bonds (distance) P-C4' energy: -31.344 flat angles C4'-P-C4' energy: -27.194 flat angles P-C4'-P energy: -11.033 tors. eta vs tors. theta energy: -33.479 Dist. restrs. and SS energy: 11.748 (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: 9 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -599.633357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.633357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.876426 (E_RNA) where: Base-Base interactions energy: -432.567 where: short stacking energy: -167.015 Base-Backbone interact. energy: -0.000 local terms energy: -168.257884 where: bonds (distance) C4'-P energy: -25.781 bonds (distance) P-C4' energy: -28.144 flat angles C4'-P-C4' energy: -34.727 flat angles P-C4'-P energy: -29.573 tors. eta vs tors. theta energy: -50.033 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.948 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -550.609070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.609070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.272220 (E_RNA) where: Base-Base interactions energy: -405.931 where: short stacking energy: -153.948 Base-Backbone interact. energy: -0.291 local terms energy: -145.050766 where: bonds (distance) C4'-P energy: -21.546 bonds (distance) P-C4' energy: -29.063 flat angles C4'-P-C4' energy: -28.999 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -43.904 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -511.680364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.680364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.673714 (E_RNA) where: Base-Base interactions energy: -373.742 where: short stacking energy: -143.440 Base-Backbone interact. energy: -0.450 local terms energy: -140.482043 where: bonds (distance) C4'-P energy: -25.045 bonds (distance) P-C4' energy: -30.343 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -11.562 tors. eta vs tors. theta energy: -42.875 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: 4, replica: 7 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -499.127043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.127043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.525558 (E_RNA) where: Base-Base interactions energy: -370.476 where: short stacking energy: -141.516 Base-Backbone interact. energy: -0.592 local terms energy: -135.457020 where: bonds (distance) C4'-P energy: -19.007 bonds (distance) P-C4' energy: -25.429 flat angles C4'-P-C4' energy: -29.794 flat angles P-C4'-P energy: -20.873 tors. eta vs tors. theta energy: -40.354 Dist. restrs. and SS energy: 7.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -469.326421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.326421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.985519 (E_RNA) where: Base-Base interactions energy: -346.284 where: short stacking energy: -123.938 Base-Backbone interact. energy: -0.411 local terms energy: -127.290826 where: bonds (distance) C4'-P energy: -21.725 bonds (distance) P-C4' energy: -27.509 flat angles C4'-P-C4' energy: -27.148 flat angles P-C4'-P energy: -13.408 tors. eta vs tors. theta energy: -37.501 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: 6, replica: 10 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -453.812803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.812803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.017483 (E_RNA) where: Base-Base interactions energy: -339.793 where: short stacking energy: -115.726 Base-Backbone interact. energy: -0.607 local terms energy: -115.617710 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -25.157 flat angles C4'-P-C4' energy: -18.492 flat angles P-C4'-P energy: -13.899 tors. eta vs tors. theta energy: -33.174 Dist. restrs. and SS energy: 2.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -450.144743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.144743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.971012 (E_RNA) where: Base-Base interactions energy: -340.027 where: short stacking energy: -114.446 Base-Backbone interact. energy: -0.442 local terms energy: -111.501552 where: bonds (distance) C4'-P energy: -24.207 bonds (distance) P-C4' energy: -25.299 flat angles C4'-P-C4' energy: -18.312 flat angles P-C4'-P energy: -12.723 tors. eta vs tors. theta energy: -30.962 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: 8, replica: 3 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -440.485820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.485820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.894556 (E_RNA) where: Base-Base interactions energy: -325.682 where: short stacking energy: -117.792 Base-Backbone interact. energy: -0.194 local terms energy: -130.863074 where: bonds (distance) C4'-P energy: -18.054 bonds (distance) P-C4' energy: -25.356 flat angles C4'-P-C4' energy: -31.399 flat angles P-C4'-P energy: -21.260 tors. eta vs tors. theta energy: -34.795 Dist. restrs. and SS energy: 14.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.845 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -377.316159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.316159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.075170 (E_RNA) where: Base-Base interactions energy: -270.275 where: short stacking energy: -89.788 Base-Backbone interact. energy: -0.032 local terms energy: -120.768118 where: bonds (distance) C4'-P energy: -24.809 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -22.846 flat angles P-C4'-P energy: -17.029 tors. eta vs tors. theta energy: -29.608 Dist. restrs. and SS energy: 13.759 (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: 2 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -433.488363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.488363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.429717 (E_RNA) where: Base-Base interactions energy: -318.649 where: short stacking energy: -112.434 Base-Backbone interact. energy: -0.695 local terms energy: -129.085728 where: bonds (distance) C4'-P energy: -17.223 bonds (distance) P-C4' energy: -27.072 flat angles C4'-P-C4' energy: -26.275 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: -35.995 Dist. restrs. and SS energy: 14.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -593.223996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.223996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.567197 (E_RNA) where: Base-Base interactions energy: -429.532 where: short stacking energy: -164.252 Base-Backbone interact. energy: -0.292 local terms energy: -166.143258 where: bonds (distance) C4'-P energy: -23.915 bonds (distance) P-C4' energy: -30.290 flat angles C4'-P-C4' energy: -36.019 flat angles P-C4'-P energy: -25.422 tors. eta vs tors. theta energy: -50.497 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.400 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -559.757529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.757529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.076895 (E_RNA) where: Base-Base interactions energy: -410.603 where: short stacking energy: -151.658 Base-Backbone interact. energy: -0.338 local terms energy: -149.135639 where: bonds (distance) C4'-P energy: -23.198 bonds (distance) P-C4' energy: -29.701 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -43.333 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: 6 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -513.742706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.742706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.745085 (E_RNA) where: Base-Base interactions energy: -375.376 where: short stacking energy: -137.771 Base-Backbone interact. energy: -0.232 local terms energy: -141.266378 where: bonds (distance) C4'-P energy: -21.783 bonds (distance) P-C4' energy: -28.526 flat angles C4'-P-C4' energy: -28.560 flat angles P-C4'-P energy: -19.237 tors. eta vs tors. theta energy: -43.161 Dist. restrs. and SS energy: 3.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -502.000290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.000290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.490937 (E_RNA) where: Base-Base interactions energy: -364.797 where: short stacking energy: -137.021 Base-Backbone interact. energy: 3.216 local terms energy: -144.910148 where: bonds (distance) C4'-P energy: -23.849 bonds (distance) P-C4' energy: -27.359 flat angles C4'-P-C4' energy: -26.635 flat angles P-C4'-P energy: -25.721 tors. eta vs tors. theta energy: -41.347 Dist. restrs. and SS energy: 4.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -460.824565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.824565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.621392 (E_RNA) where: Base-Base interactions energy: -332.644 where: short stacking energy: -123.356 Base-Backbone interact. energy: 2.107 local terms energy: -132.084589 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -29.607 flat angles C4'-P-C4' energy: -31.013 flat angles P-C4'-P energy: -14.760 tors. eta vs tors. theta energy: -32.118 Dist. restrs. and SS energy: 1.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -476.854758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.854758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.300185 (E_RNA) where: Base-Base interactions energy: -356.571 where: short stacking energy: -135.328 Base-Backbone interact. energy: -0.281 local terms energy: -125.448463 where: bonds (distance) C4'-P energy: -18.929 bonds (distance) P-C4' energy: -30.524 flat angles C4'-P-C4' energy: -23.192 flat angles P-C4'-P energy: -14.542 tors. eta vs tors. theta energy: -38.261 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: 7, replica: 3 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -463.880050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.880050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.019893 (E_RNA) where: Base-Base interactions energy: -334.641 where: short stacking energy: -127.572 Base-Backbone interact. energy: -0.007 local terms energy: -131.610029 where: bonds (distance) C4'-P energy: -28.565 bonds (distance) P-C4' energy: -26.919 flat angles C4'-P-C4' energy: -26.457 flat angles P-C4'-P energy: -14.654 tors. eta vs tors. theta energy: -35.015 Dist. restrs. and SS energy: 2.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -436.636067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.636067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.750121 (E_RNA) where: Base-Base interactions energy: -336.428 where: short stacking energy: -116.042 Base-Backbone interact. energy: 0.691 local terms energy: -102.013159 where: bonds (distance) C4'-P energy: -17.334 bonds (distance) P-C4' energy: -18.096 flat angles C4'-P-C4' energy: -18.632 flat angles P-C4'-P energy: -16.131 tors. eta vs tors. theta energy: -31.820 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -438.535483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.535483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.941734 (E_RNA) where: Base-Base interactions energy: -330.859 where: short stacking energy: -111.490 Base-Backbone interact. energy: 4.562 local terms energy: -120.644643 where: bonds (distance) C4'-P energy: -17.183 bonds (distance) P-C4' energy: -15.552 flat angles C4'-P-C4' energy: -31.476 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -35.388 Dist. restrs. and SS energy: 8.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -338.032203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.032203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.725188 (E_RNA) where: Base-Base interactions energy: -259.795 where: short stacking energy: -90.342 Base-Backbone interact. energy: -0.498 local terms energy: -92.432822 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -19.361 flat angles C4'-P-C4' energy: -19.666 flat angles P-C4'-P energy: -8.090 tors. eta vs tors. theta energy: -20.389 Dist. restrs. and SS energy: 14.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -594.116553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.116553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.209596 (E_RNA) where: Base-Base interactions energy: -424.895 where: short stacking energy: -161.471 Base-Backbone interact. energy: -0.122 local terms energy: -169.623686 where: bonds (distance) C4'-P energy: -25.760 bonds (distance) P-C4' energy: -30.666 flat angles C4'-P-C4' energy: -35.012 flat angles P-C4'-P energy: -28.268 tors. eta vs tors. theta energy: -49.919 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -562.354937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.354937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.813656 (E_RNA) where: Base-Base interactions energy: -408.316 where: short stacking energy: -151.770 Base-Backbone interact. energy: -0.553 local terms energy: -154.116498 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -28.100 flat angles C4'-P-C4' energy: -27.795 flat angles P-C4'-P energy: -26.297 tors. eta vs tors. theta energy: -47.685 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -516.176693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.176693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.675402 (E_RNA) where: Base-Base interactions energy: -390.394 where: short stacking energy: -145.753 Base-Backbone interact. energy: 2.452 local terms energy: -132.976393 where: bonds (distance) C4'-P energy: -21.768 bonds (distance) P-C4' energy: -22.625 flat angles C4'-P-C4' energy: -30.169 flat angles P-C4'-P energy: -17.444 tors. eta vs tors. theta energy: -40.970 Dist. restrs. and SS energy: 4.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -507.825507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.825507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.863275 (E_RNA) where: Base-Base interactions energy: -383.670 where: short stacking energy: -134.040 Base-Backbone interact. energy: 0.833 local terms energy: -130.186953 where: bonds (distance) C4'-P energy: -29.388 bonds (distance) P-C4' energy: -22.538 flat angles C4'-P-C4' energy: -24.559 flat angles P-C4'-P energy: -15.721 tors. eta vs tors. theta energy: -37.980 Dist. restrs. and SS energy: 5.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -452.927892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.927892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.904481 (E_RNA) where: Base-Base interactions energy: -341.569 where: short stacking energy: -112.921 Base-Backbone interact. energy: -0.416 local terms energy: -116.919797 where: bonds (distance) C4'-P energy: -22.814 bonds (distance) P-C4' energy: -25.938 flat angles C4'-P-C4' energy: -24.645 flat angles P-C4'-P energy: -12.651 tors. eta vs tors. theta energy: -30.872 Dist. restrs. and SS energy: 5.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -465.212918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.212918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.402057 (E_RNA) where: Base-Base interactions energy: -331.453 where: short stacking energy: -131.365 Base-Backbone interact. energy: -0.222 local terms energy: -142.726416 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -27.505 flat angles C4'-P-C4' energy: -25.935 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -38.385 Dist. restrs. and SS energy: 9.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -471.336768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.336768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.037129 (E_RNA) where: Base-Base interactions energy: -359.664 where: short stacking energy: -128.046 Base-Backbone interact. energy: 2.084 local terms energy: -119.457200 where: bonds (distance) C4'-P energy: -20.996 bonds (distance) P-C4' energy: -22.573 flat angles C4'-P-C4' energy: -21.326 flat angles P-C4'-P energy: -18.331 tors. eta vs tors. theta energy: -36.232 Dist. restrs. and SS energy: 5.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -443.774283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.774283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.374641 (E_RNA) where: Base-Base interactions energy: -320.252 where: short stacking energy: -119.913 Base-Backbone interact. energy: -1.208 local terms energy: -129.914583 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -27.540 flat angles C4'-P-C4' energy: -28.626 flat angles P-C4'-P energy: -17.613 tors. eta vs tors. theta energy: -34.591 Dist. restrs. and SS energy: 7.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -427.776015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.776015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.774954 (E_RNA) where: Base-Base interactions energy: -324.031 where: short stacking energy: -98.539 Base-Backbone interact. energy: -0.235 local terms energy: -106.508499 where: bonds (distance) C4'-P energy: -18.331 bonds (distance) P-C4' energy: -22.995 flat angles C4'-P-C4' energy: -24.343 flat angles P-C4'-P energy: -12.575 tors. eta vs tors. theta energy: -28.264 Dist. restrs. and SS energy: 2.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -355.130637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.130637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.934770 (E_RNA) where: Base-Base interactions energy: -261.081 where: short stacking energy: -87.006 Base-Backbone interact. energy: -0.233 local terms energy: -101.621163 where: bonds (distance) C4'-P energy: -21.477 bonds (distance) P-C4' energy: -23.154 flat angles C4'-P-C4' energy: -19.974 flat angles P-C4'-P energy: -16.045 tors. eta vs tors. theta energy: -20.971 Dist. restrs. and SS energy: 7.804 (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: 9 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -595.123340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.123340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.519969 (E_RNA) where: Base-Base interactions energy: -430.017 where: short stacking energy: -163.852 Base-Backbone interact. energy: -0.122 local terms energy: -165.381070 where: bonds (distance) C4'-P energy: -31.065 bonds (distance) P-C4' energy: -25.001 flat angles C4'-P-C4' energy: -34.424 flat angles P-C4'-P energy: -25.148 tors. eta vs tors. theta energy: -49.743 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -558.066241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.066241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.351870 (E_RNA) where: Base-Base interactions energy: -410.659 where: short stacking energy: -154.084 Base-Backbone interact. energy: -0.228 local terms energy: -148.206244 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -26.542 flat angles C4'-P-C4' energy: -30.849 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -45.048 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.742 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -524.758836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.758836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.300418 (E_RNA) where: Base-Base interactions energy: -391.815 where: short stacking energy: -148.044 Base-Backbone interact. energy: -0.773 local terms energy: -143.418822 where: bonds (distance) C4'-P energy: -26.910 bonds (distance) P-C4' energy: -28.425 flat angles C4'-P-C4' energy: -26.675 flat angles P-C4'-P energy: -21.082 tors. eta vs tors. theta energy: -40.327 Dist. restrs. and SS energy: 8.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.707 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -513.555088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.555088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.783486 (E_RNA) where: Base-Base interactions energy: -385.169 where: short stacking energy: -145.438 Base-Backbone interact. energy: -0.569 local terms energy: -132.045338 where: bonds (distance) C4'-P energy: -25.918 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -23.356 flat angles P-C4'-P energy: -18.764 tors. eta vs tors. theta energy: -39.982 Dist. restrs. and SS energy: 4.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -463.399809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.399809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.855271 (E_RNA) where: Base-Base interactions energy: -342.833 where: short stacking energy: -132.714 Base-Backbone interact. energy: 1.987 local terms energy: -129.008769 where: bonds (distance) C4'-P energy: -26.911 bonds (distance) P-C4' energy: -27.865 flat angles C4'-P-C4' energy: -28.088 flat angles P-C4'-P energy: -9.447 tors. eta vs tors. theta energy: -36.697 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: 6, replica: 10 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -471.421577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.421577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.611465 (E_RNA) where: Base-Base interactions energy: -353.308 where: short stacking energy: -127.895 Base-Backbone interact. energy: -0.123 local terms energy: -121.180373 where: bonds (distance) C4'-P energy: -21.605 bonds (distance) P-C4' energy: -31.151 flat angles C4'-P-C4' energy: -18.888 flat angles P-C4'-P energy: -17.314 tors. eta vs tors. theta energy: -32.221 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: 7, replica: 3 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -460.049178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.049178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.125988 (E_RNA) where: Base-Base interactions energy: -328.480 where: short stacking energy: -124.876 Base-Backbone interact. energy: -1.087 local terms energy: -136.559258 where: bonds (distance) C4'-P energy: -22.230 bonds (distance) P-C4' energy: -30.296 flat angles C4'-P-C4' energy: -23.724 flat angles P-C4'-P energy: -20.475 tors. eta vs tors. theta energy: -39.834 Dist. restrs. and SS energy: 6.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -444.658313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.658313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.705540 (E_RNA) where: Base-Base interactions energy: -317.084 where: short stacking energy: -116.388 Base-Backbone interact. energy: -1.341 local terms energy: -131.280913 where: bonds (distance) C4'-P energy: -23.329 bonds (distance) P-C4' energy: -27.901 flat angles C4'-P-C4' energy: -25.513 flat angles P-C4'-P energy: -18.537 tors. eta vs tors. theta energy: -36.000 Dist. restrs. and SS energy: 5.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -399.744008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.744008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.992485 (E_RNA) where: Base-Base interactions energy: -307.616 where: short stacking energy: -105.934 Base-Backbone interact. energy: 1.877 local terms energy: -104.253357 where: bonds (distance) C4'-P energy: -19.122 bonds (distance) P-C4' energy: -23.495 flat angles C4'-P-C4' energy: -26.460 flat angles P-C4'-P energy: -9.407 tors. eta vs tors. theta energy: -25.769 Dist. restrs. and SS energy: 10.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -362.276815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.276815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.645857 (E_RNA) where: Base-Base interactions energy: -277.031 where: short stacking energy: -79.403 Base-Backbone interact. energy: 2.200 local terms energy: -98.814040 where: bonds (distance) C4'-P energy: -22.771 bonds (distance) P-C4' energy: -18.681 flat angles C4'-P-C4' energy: -30.063 flat angles P-C4'-P energy: -6.607 tors. eta vs tors. theta energy: -20.692 Dist. restrs. and SS energy: 11.369 (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: 9 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -596.988560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.988560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.106963 (E_RNA) where: Base-Base interactions energy: -430.128 where: short stacking energy: -164.200 Base-Backbone interact. energy: -0.001 local terms energy: -167.149969 where: bonds (distance) C4'-P energy: -26.038 bonds (distance) P-C4' energy: -30.101 flat angles C4'-P-C4' energy: -33.076 flat angles P-C4'-P energy: -25.233 tors. eta vs tors. theta energy: -52.703 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -564.033878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.033878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.801714 (E_RNA) where: Base-Base interactions energy: -406.709 where: short stacking energy: -148.931 Base-Backbone interact. energy: -0.325 local terms energy: -157.767634 where: bonds (distance) C4'-P energy: -27.048 bonds (distance) P-C4' energy: -34.961 flat angles C4'-P-C4' energy: -27.062 flat angles P-C4'-P energy: -22.057 tors. eta vs tors. theta energy: -46.639 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: 3, replica: 7 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -519.035078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.035078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.180425 (E_RNA) where: Base-Base interactions energy: -379.049 where: short stacking energy: -136.131 Base-Backbone interact. energy: -0.710 local terms energy: -146.421098 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -32.127 flat angles C4'-P-C4' energy: -27.720 flat angles P-C4'-P energy: -23.130 tors. eta vs tors. theta energy: -40.777 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: 4, replica: 6 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -497.307138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.307138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.309301 (E_RNA) where: Base-Base interactions energy: -364.914 where: short stacking energy: -141.766 Base-Backbone interact. energy: -0.340 local terms energy: -138.054552 where: bonds (distance) C4'-P energy: -28.751 bonds (distance) P-C4' energy: -23.910 flat angles C4'-P-C4' energy: -29.171 flat angles P-C4'-P energy: -17.707 tors. eta vs tors. theta energy: -38.516 Dist. restrs. and SS energy: 6.002 (S_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: 21 Temperature: 1.100000 Total energy: -474.063858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.063858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.124867 (E_RNA) where: Base-Base interactions energy: -356.657 where: short stacking energy: -136.925 Base-Backbone interact. energy: -0.281 local terms energy: -122.186903 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -25.630 flat angles C4'-P-C4' energy: -16.048 flat angles P-C4'-P energy: -18.515 tors. eta vs tors. theta energy: -35.929 Dist. restrs. and SS energy: 5.061 (S_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: 21 Temperature: 1.150000 Total energy: -481.653964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.653964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.555022 (E_RNA) where: Base-Base interactions energy: -351.257 where: short stacking energy: -128.979 Base-Backbone interact. energy: -0.434 local terms energy: -133.863145 where: bonds (distance) C4'-P energy: -26.164 bonds (distance) P-C4' energy: -26.273 flat angles C4'-P-C4' energy: -26.101 flat angles P-C4'-P energy: -15.928 tors. eta vs tors. theta energy: -39.397 Dist. restrs. and SS energy: 3.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -456.597309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.597309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.023376 (E_RNA) where: Base-Base interactions energy: -333.053 where: short stacking energy: -120.631 Base-Backbone interact. energy: -0.125 local terms energy: -130.844454 where: bonds (distance) C4'-P energy: -21.754 bonds (distance) P-C4' energy: -26.393 flat angles C4'-P-C4' energy: -31.874 flat angles P-C4'-P energy: -18.067 tors. eta vs tors. theta energy: -32.757 Dist. restrs. and SS energy: 7.426 (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: 21 Temperature: 1.250000 Total energy: -483.393337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.393337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.986494 (E_RNA) where: Base-Base interactions energy: -361.726 where: short stacking energy: -125.046 Base-Backbone interact. energy: 0.663 local terms energy: -125.922596 where: bonds (distance) C4'-P energy: -28.159 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -20.146 flat angles P-C4'-P energy: -14.509 tors. eta vs tors. theta energy: -35.846 Dist. restrs. and SS energy: 3.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -427.013037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.013037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.355672 (E_RNA) where: Base-Base interactions energy: -323.828 where: short stacking energy: -116.115 Base-Backbone interact. energy: 1.833 local terms energy: -113.360545 where: bonds (distance) C4'-P energy: -14.857 bonds (distance) P-C4' energy: -23.302 flat angles C4'-P-C4' energy: -26.658 flat angles P-C4'-P energy: -12.282 tors. eta vs tors. theta energy: -36.261 Dist. restrs. and SS energy: 8.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -347.550855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.550855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.568062 (E_RNA) where: Base-Base interactions energy: -243.044 where: short stacking energy: -94.116 Base-Backbone interact. energy: -0.576 local terms energy: -118.947868 where: bonds (distance) C4'-P energy: -18.776 bonds (distance) P-C4' energy: -27.116 flat angles C4'-P-C4' energy: -28.357 flat angles P-C4'-P energy: -19.102 tors. eta vs tors. theta energy: -25.596 Dist. restrs. and SS energy: 15.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -600.241908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.241908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.434282 (E_RNA) where: Base-Base interactions energy: -432.180 where: short stacking energy: -160.736 Base-Backbone interact. energy: -0.000 local terms energy: -169.528300 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -30.044 flat angles C4'-P-C4' energy: -33.045 flat angles P-C4'-P energy: -27.413 tors. eta vs tors. theta energy: -52.916 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.274 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -578.328520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.328520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.760886 (E_RNA) where: Base-Base interactions energy: -424.396 where: short stacking energy: -162.102 Base-Backbone interact. energy: -0.163 local terms energy: -154.201823 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -24.292 flat angles C4'-P-C4' energy: -29.965 flat angles P-C4'-P energy: -21.681 tors. eta vs tors. theta energy: -51.127 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: 3, replica: 6 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -508.852437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.852437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.036114 (E_RNA) where: Base-Base interactions energy: -378.621 where: short stacking energy: -143.865 Base-Backbone interact. energy: -0.197 local terms energy: -136.217275 where: bonds (distance) C4'-P energy: -24.014 bonds (distance) P-C4' energy: -23.525 flat angles C4'-P-C4' energy: -34.904 flat angles P-C4'-P energy: -16.032 tors. eta vs tors. theta energy: -37.743 Dist. restrs. and SS energy: 6.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -516.155541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.155541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.972459 (E_RNA) where: Base-Base interactions energy: -374.458 where: short stacking energy: -138.485 Base-Backbone interact. energy: -1.395 local terms energy: -149.119041 where: bonds (distance) C4'-P energy: -29.825 bonds (distance) P-C4' energy: -26.090 flat angles C4'-P-C4' energy: -32.009 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -40.363 Dist. restrs. and SS energy: 8.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -501.794826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.794826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.735836 (E_RNA) where: Base-Base interactions energy: -368.342 where: short stacking energy: -137.600 Base-Backbone interact. energy: -0.864 local terms energy: -137.530184 where: bonds (distance) C4'-P energy: -25.250 bonds (distance) P-C4' energy: -30.021 flat angles C4'-P-C4' energy: -27.028 flat angles P-C4'-P energy: -13.606 tors. eta vs tors. theta energy: -41.625 Dist. restrs. and SS energy: 4.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -473.648210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.648210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.389733 (E_RNA) where: Base-Base interactions energy: -353.517 where: short stacking energy: -134.243 Base-Backbone interact. energy: -0.543 local terms energy: -125.329915 where: bonds (distance) C4'-P energy: -27.547 bonds (distance) P-C4' energy: -22.778 flat angles C4'-P-C4' energy: -18.119 flat angles P-C4'-P energy: -19.693 tors. eta vs tors. theta energy: -37.192 Dist. restrs. and SS energy: 5.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -482.425641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.425641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.456191 (E_RNA) where: Base-Base interactions energy: -354.309 where: short stacking energy: -131.182 Base-Backbone interact. energy: -0.022 local terms energy: -130.125018 where: bonds (distance) C4'-P energy: -22.135 bonds (distance) P-C4' energy: -24.435 flat angles C4'-P-C4' energy: -28.392 flat angles P-C4'-P energy: -17.891 tors. eta vs tors. theta energy: -37.273 Dist. restrs. and SS energy: 2.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -454.408601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.408601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.016274 (E_RNA) where: Base-Base interactions energy: -343.375 where: short stacking energy: -120.354 Base-Backbone interact. energy: -0.421 local terms energy: -119.098915 where: bonds (distance) C4'-P energy: -20.762 bonds (distance) P-C4' energy: -25.026 flat angles C4'-P-C4' energy: -24.351 flat angles P-C4'-P energy: -14.810 tors. eta vs tors. theta energy: -34.150 Dist. restrs. and SS energy: 6.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.879 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -420.953837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.953837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.612213 (E_RNA) where: Base-Base interactions energy: -305.491 where: short stacking energy: -117.661 Base-Backbone interact. energy: -1.327 local terms energy: -126.793550 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -23.189 flat angles C4'-P-C4' energy: -24.802 flat angles P-C4'-P energy: -16.914 tors. eta vs tors. theta energy: -35.956 Dist. restrs. and SS energy: 12.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -346.135328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.135328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.814848 (E_RNA) where: Base-Base interactions energy: -255.969 where: short stacking energy: -87.131 Base-Backbone interact. energy: -0.157 local terms energy: -100.689176 where: bonds (distance) C4'-P energy: -11.958 bonds (distance) P-C4' energy: -27.999 flat angles C4'-P-C4' energy: -26.497 flat angles P-C4'-P energy: -9.376 tors. eta vs tors. theta energy: -24.859 Dist. restrs. and SS energy: 10.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -588.134321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.134321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.482475 (E_RNA) where: Base-Base interactions energy: -427.714 where: short stacking energy: -161.649 Base-Backbone interact. energy: -0.245 local terms energy: -161.729434 where: bonds (distance) C4'-P energy: -21.380 bonds (distance) P-C4' energy: -32.723 flat angles C4'-P-C4' energy: -34.098 flat angles P-C4'-P energy: -24.494 tors. eta vs tors. theta energy: -49.034 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.206 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -566.904389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.904389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.468908 (E_RNA) where: Base-Base interactions energy: -415.606 where: short stacking energy: -163.297 Base-Backbone interact. energy: 0.150 local terms energy: -152.827592 where: bonds (distance) C4'-P energy: -27.543 bonds (distance) P-C4' energy: -24.925 flat angles C4'-P-C4' energy: -29.033 flat angles P-C4'-P energy: -20.233 tors. eta vs tors. theta energy: -51.092 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.815 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -503.498058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.498058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.536511 (E_RNA) where: Base-Base interactions energy: -380.052 where: short stacking energy: -139.979 Base-Backbone interact. energy: -0.398 local terms energy: -128.087192 where: bonds (distance) C4'-P energy: -20.430 bonds (distance) P-C4' energy: -19.690 flat angles C4'-P-C4' energy: -29.672 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -37.793 Dist. restrs. and SS energy: 5.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -504.329258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.329258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.065305 (E_RNA) where: Base-Base interactions energy: -377.683 where: short stacking energy: -137.125 Base-Backbone interact. energy: -0.697 local terms energy: -129.684661 where: bonds (distance) C4'-P energy: -25.875 bonds (distance) P-C4' energy: -23.776 flat angles C4'-P-C4' energy: -25.961 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -32.608 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: 5, replica: 7 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -504.363684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.363684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.353749 (E_RNA) where: Base-Base interactions energy: -375.809 where: short stacking energy: -141.917 Base-Backbone interact. energy: -2.060 local terms energy: -132.484946 where: bonds (distance) C4'-P energy: -22.622 bonds (distance) P-C4' energy: -19.923 flat angles C4'-P-C4' energy: -28.900 flat angles P-C4'-P energy: -22.272 tors. eta vs tors. theta energy: -38.768 Dist. restrs. and SS energy: 5.990 (S_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: 23 Temperature: 1.150000 Total energy: -507.288559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.288559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.948184 (E_RNA) where: Base-Base interactions energy: -372.195 where: short stacking energy: -134.280 Base-Backbone interact. energy: -0.006 local terms energy: -135.747161 where: bonds (distance) C4'-P energy: -21.109 bonds (distance) P-C4' energy: -29.777 flat angles C4'-P-C4' energy: -28.983 flat angles P-C4'-P energy: -18.707 tors. eta vs tors. theta energy: -37.171 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -425.075167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.075167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.287840 (E_RNA) where: Base-Base interactions energy: -309.294 where: short stacking energy: -120.057 Base-Backbone interact. energy: -0.218 local terms energy: -127.775848 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -19.544 flat angles C4'-P-C4' energy: -26.826 flat angles P-C4'-P energy: -20.403 tors. eta vs tors. theta energy: -36.213 Dist. restrs. and SS energy: 12.213 (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: 2 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -438.128079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.128079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.301521 (E_RNA) where: Base-Base interactions energy: -318.475 where: short stacking energy: -117.068 Base-Backbone interact. energy: -1.797 local terms energy: -125.029041 where: bonds (distance) C4'-P energy: -22.266 bonds (distance) P-C4' energy: -21.930 flat angles C4'-P-C4' energy: -29.131 flat angles P-C4'-P energy: -18.896 tors. eta vs tors. theta energy: -32.806 Dist. restrs. and SS energy: 7.173 (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: 23 Temperature: 1.300000 Total energy: -445.879799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.879799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.595781 (E_RNA) where: Base-Base interactions energy: -324.695 where: short stacking energy: -120.052 Base-Backbone interact. energy: -0.397 local terms energy: -127.033745 where: bonds (distance) C4'-P energy: -23.577 bonds (distance) P-C4' energy: -25.256 flat angles C4'-P-C4' energy: -25.091 flat angles P-C4'-P energy: -16.009 tors. eta vs tors. theta energy: -37.101 Dist. restrs. and SS energy: 5.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.530 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -349.831219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.831219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.931762 (E_RNA) where: Base-Base interactions energy: -255.323 where: short stacking energy: -89.084 Base-Backbone interact. energy: -0.192 local terms energy: -101.416182 where: bonds (distance) C4'-P energy: -23.927 bonds (distance) P-C4' energy: -24.709 flat angles C4'-P-C4' energy: -19.355 flat angles P-C4'-P energy: -14.011 tors. eta vs tors. theta energy: -19.414 Dist. restrs. and SS energy: 7.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -601.085254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.085254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.560653 (E_RNA) where: Base-Base interactions energy: -432.230 where: short stacking energy: -165.000 Base-Backbone interact. energy: -0.002 local terms energy: -170.285498 where: bonds (distance) C4'-P energy: -28.839 bonds (distance) P-C4' energy: -31.326 flat angles C4'-P-C4' energy: -33.822 flat angles P-C4'-P energy: -25.343 tors. eta vs tors. theta energy: -50.955 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.957 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -567.012800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.012800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.468989 (E_RNA) where: Base-Base interactions energy: -416.036 where: short stacking energy: -160.871 Base-Backbone interact. energy: -0.111 local terms energy: -151.321946 where: bonds (distance) C4'-P energy: -25.963 bonds (distance) P-C4' energy: -27.837 flat angles C4'-P-C4' energy: -26.664 flat angles P-C4'-P energy: -21.722 tors. eta vs tors. theta energy: -49.136 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -519.603562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.603562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.256640 (E_RNA) where: Base-Base interactions energy: -390.090 where: short stacking energy: -144.102 Base-Backbone interact. energy: -1.065 local terms energy: -137.566610 where: bonds (distance) C4'-P energy: -27.337 bonds (distance) P-C4' energy: -17.457 flat angles C4'-P-C4' energy: -32.575 flat angles P-C4'-P energy: -20.129 tors. eta vs tors. theta energy: -40.069 Dist. restrs. and SS energy: 6.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.465 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -498.180478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.180478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.295026 (E_RNA) where: Base-Base interactions energy: -374.598 where: short stacking energy: -140.646 Base-Backbone interact. energy: -0.467 local terms energy: -129.230091 where: bonds (distance) C4'-P energy: -20.460 bonds (distance) P-C4' energy: -26.722 flat angles C4'-P-C4' energy: -30.824 flat angles P-C4'-P energy: -13.067 tors. eta vs tors. theta energy: -38.157 Dist. restrs. and SS energy: 6.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -498.736848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.736848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.274602 (E_RNA) where: Base-Base interactions energy: -360.104 where: short stacking energy: -134.251 Base-Backbone interact. energy: -1.454 local terms energy: -143.716370 where: bonds (distance) C4'-P energy: -23.472 bonds (distance) P-C4' energy: -30.212 flat angles C4'-P-C4' energy: -32.153 flat angles P-C4'-P energy: -19.772 tors. eta vs tors. theta energy: -38.107 Dist. restrs. and SS energy: 6.538 (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: 7 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -463.757548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.757548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.477564 (E_RNA) where: Base-Base interactions energy: -334.455 where: short stacking energy: -128.947 Base-Backbone interact. energy: 2.820 local terms energy: -140.842210 where: bonds (distance) C4'-P energy: -24.792 bonds (distance) P-C4' energy: -29.140 flat angles C4'-P-C4' energy: -27.358 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -39.732 Dist. restrs. and SS energy: 8.720 (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: 2 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -442.299923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.299923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.817495 (E_RNA) where: Base-Base interactions energy: -321.778 where: short stacking energy: -116.161 Base-Backbone interact. energy: -1.360 local terms energy: -127.679216 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -28.183 flat angles C4'-P-C4' energy: -25.015 flat angles P-C4'-P energy: -12.722 tors. eta vs tors. theta energy: -36.597 Dist. restrs. and SS energy: 8.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -431.524453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.524453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.247511 (E_RNA) where: Base-Base interactions energy: -319.986 where: short stacking energy: -115.706 Base-Backbone interact. energy: -1.009 local terms energy: -125.252379 where: bonds (distance) C4'-P energy: -15.326 bonds (distance) P-C4' energy: -28.512 flat angles C4'-P-C4' energy: -28.180 flat angles P-C4'-P energy: -18.391 tors. eta vs tors. theta energy: -34.844 Dist. restrs. and SS energy: 14.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -454.647619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.647619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.455363 (E_RNA) where: Base-Base interactions energy: -333.128 where: short stacking energy: -119.221 Base-Backbone interact. energy: -0.380 local terms energy: -131.096283 where: bonds (distance) C4'-P energy: -26.559 bonds (distance) P-C4' energy: -24.097 flat angles C4'-P-C4' energy: -24.054 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -35.654 Dist. restrs. and SS energy: 9.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -325.108620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.108620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.026624 (E_RNA) where: Base-Base interactions energy: -232.963 where: short stacking energy: -79.514 Base-Backbone interact. energy: -0.243 local terms energy: -102.820636 where: bonds (distance) C4'-P energy: -12.965 bonds (distance) P-C4' energy: -27.956 flat angles C4'-P-C4' energy: -28.400 flat angles P-C4'-P energy: -13.752 tors. eta vs tors. theta energy: -19.747 Dist. restrs. and SS energy: 10.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -586.387634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.387634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.797223 (E_RNA) where: Base-Base interactions energy: -424.865 where: short stacking energy: -161.252 Base-Backbone interact. energy: -0.159 local terms energy: -162.382677 where: bonds (distance) C4'-P energy: -29.623 bonds (distance) P-C4' energy: -28.562 flat angles C4'-P-C4' energy: -29.232 flat angles P-C4'-P energy: -25.050 tors. eta vs tors. theta energy: -49.917 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.609 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -577.728752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.728752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.247434 (E_RNA) where: Base-Base interactions energy: -413.297 where: short stacking energy: -158.329 Base-Backbone interact. energy: -0.070 local terms energy: -166.716929 where: bonds (distance) C4'-P energy: -29.592 bonds (distance) P-C4' energy: -32.501 flat angles C4'-P-C4' energy: -32.025 flat angles P-C4'-P energy: -24.596 tors. eta vs tors. theta energy: -48.003 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.836 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -526.745113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.745113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.076789 (E_RNA) where: Base-Base interactions energy: -385.495 where: short stacking energy: -136.672 Base-Backbone interact. energy: -0.501 local terms energy: -147.080758 where: bonds (distance) C4'-P energy: -23.363 bonds (distance) P-C4' energy: -29.570 flat angles C4'-P-C4' energy: -26.976 flat angles P-C4'-P energy: -25.850 tors. eta vs tors. theta energy: -41.321 Dist. restrs. and SS energy: 6.332 (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: 1 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -506.670144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.670144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.683289 (E_RNA) where: Base-Base interactions energy: -374.982 where: short stacking energy: -136.574 Base-Backbone interact. energy: -0.005 local terms energy: -134.696443 where: bonds (distance) C4'-P energy: -21.645 bonds (distance) P-C4' energy: -26.922 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -20.389 tors. eta vs tors. theta energy: -38.207 Dist. restrs. and SS energy: 3.013 (S_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: 25 Temperature: 1.100000 Total energy: -500.712045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.712045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.324203 (E_RNA) where: Base-Base interactions energy: -365.573 where: short stacking energy: -139.081 Base-Backbone interact. energy: -1.401 local terms energy: -139.349939 where: bonds (distance) C4'-P energy: -23.342 bonds (distance) P-C4' energy: -25.675 flat angles C4'-P-C4' energy: -33.100 flat angles P-C4'-P energy: -18.938 tors. eta vs tors. theta energy: -38.294 Dist. restrs. and SS energy: 5.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -469.905771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.905771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.931308 (E_RNA) where: Base-Base interactions energy: -365.378 where: short stacking energy: -135.794 Base-Backbone interact. energy: 5.599 local terms energy: -116.152352 where: bonds (distance) C4'-P energy: -17.846 bonds (distance) P-C4' energy: -22.778 flat angles C4'-P-C4' energy: -22.056 flat angles P-C4'-P energy: -17.572 tors. eta vs tors. theta energy: -35.901 Dist. restrs. and SS energy: 6.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -427.935580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.935580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.489855 (E_RNA) where: Base-Base interactions energy: -319.132 where: short stacking energy: -124.196 Base-Backbone interact. energy: -0.320 local terms energy: -121.037438 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -21.040 flat angles C4'-P-C4' energy: -25.862 flat angles P-C4'-P energy: -17.570 tors. eta vs tors. theta energy: -33.367 Dist. restrs. and SS energy: 12.554 (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: 25 Temperature: 1.250000 Total energy: -467.063822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.063822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.450300 (E_RNA) where: Base-Base interactions energy: -351.663 where: short stacking energy: -127.811 Base-Backbone interact. energy: -0.086 local terms energy: -119.700956 where: bonds (distance) C4'-P energy: -25.850 bonds (distance) P-C4' energy: -18.832 flat angles C4'-P-C4' energy: -21.992 flat angles P-C4'-P energy: -14.791 tors. eta vs tors. theta energy: -38.237 Dist. restrs. and SS energy: 4.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -412.450907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.450907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.593175 (E_RNA) where: Base-Base interactions energy: -308.091 where: short stacking energy: -111.628 Base-Backbone interact. energy: 1.190 local terms energy: -111.692054 where: bonds (distance) C4'-P energy: -19.389 bonds (distance) P-C4' energy: -21.772 flat angles C4'-P-C4' energy: -22.555 flat angles P-C4'-P energy: -13.793 tors. eta vs tors. theta energy: -34.183 Dist. restrs. and SS energy: 6.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -344.119379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.119379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.144958 (E_RNA) where: Base-Base interactions energy: -265.098 where: short stacking energy: -88.038 Base-Backbone interact. energy: -0.142 local terms energy: -89.905024 where: bonds (distance) C4'-P energy: -17.866 bonds (distance) P-C4' energy: -24.244 flat angles C4'-P-C4' energy: -18.582 flat angles P-C4'-P energy: -7.125 tors. eta vs tors. theta energy: -22.088 Dist. restrs. and SS energy: 11.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -585.676751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.676751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.001236 (E_RNA) where: Base-Base interactions energy: -425.281 where: short stacking energy: -164.557 Base-Backbone interact. energy: 0.108 local terms energy: -163.684272 where: bonds (distance) C4'-P energy: -28.538 bonds (distance) P-C4' energy: -30.467 flat angles C4'-P-C4' energy: -31.455 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -51.065 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.856 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -593.115512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.115512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.285713 (E_RNA) where: Base-Base interactions energy: -424.444 where: short stacking energy: -160.402 Base-Backbone interact. energy: -0.002 local terms energy: -168.839153 where: bonds (distance) C4'-P energy: -20.935 bonds (distance) P-C4' energy: -33.788 flat angles C4'-P-C4' energy: -35.350 flat angles P-C4'-P energy: -26.838 tors. eta vs tors. theta energy: -51.928 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -529.755606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.755606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.613913 (E_RNA) where: Base-Base interactions energy: -380.823 where: short stacking energy: -147.765 Base-Backbone interact. energy: -0.102 local terms energy: -150.689559 where: bonds (distance) C4'-P energy: -28.492 bonds (distance) P-C4' energy: -31.123 flat angles C4'-P-C4' energy: -32.991 flat angles P-C4'-P energy: -20.195 tors. eta vs tors. theta energy: -37.889 Dist. restrs. and SS energy: 1.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -518.515813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.515813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.502235 (E_RNA) where: Base-Base interactions energy: -387.577 where: short stacking energy: -144.690 Base-Backbone interact. energy: -0.334 local terms energy: -136.591122 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -30.294 flat angles C4'-P-C4' energy: -26.872 flat angles P-C4'-P energy: -16.520 tors. eta vs tors. theta energy: -40.467 Dist. restrs. and SS energy: 5.986 (S_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: 26 Temperature: 1.100000 Total energy: -503.419719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.419719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.510249 (E_RNA) where: Base-Base interactions energy: -381.536 where: short stacking energy: -137.853 Base-Backbone interact. energy: -1.135 local terms energy: -123.838903 where: bonds (distance) C4'-P energy: -18.510 bonds (distance) P-C4' energy: -27.101 flat angles C4'-P-C4' energy: -19.918 flat angles P-C4'-P energy: -18.358 tors. eta vs tors. theta energy: -39.953 Dist. restrs. and SS energy: 3.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -473.354265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.354265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.890485 (E_RNA) where: Base-Base interactions energy: -354.672 where: short stacking energy: -129.984 Base-Backbone interact. energy: -0.613 local terms energy: -125.605790 where: bonds (distance) C4'-P energy: -22.983 bonds (distance) P-C4' energy: -13.180 flat angles C4'-P-C4' energy: -27.743 flat angles P-C4'-P energy: -23.377 tors. eta vs tors. theta energy: -38.322 Dist. restrs. and SS energy: 7.536 (S_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: -471.435743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.435743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.244269 (E_RNA) where: Base-Base interactions energy: -349.531 where: short stacking energy: -126.283 Base-Backbone interact. energy: -1.093 local terms energy: -126.620548 where: bonds (distance) C4'-P energy: -22.375 bonds (distance) P-C4' energy: -20.599 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -14.538 tors. eta vs tors. theta energy: -38.259 Dist. restrs. and SS energy: 5.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -431.191736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.191736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.733322 (E_RNA) where: Base-Base interactions energy: -316.038 where: short stacking energy: -117.180 Base-Backbone interact. energy: -1.399 local terms energy: -120.296743 where: bonds (distance) C4'-P energy: -20.120 bonds (distance) P-C4' energy: -23.847 flat angles C4'-P-C4' energy: -22.964 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -34.735 Dist. restrs. and SS energy: 6.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -417.499920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.499920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.697312 (E_RNA) where: Base-Base interactions energy: -313.690 where: short stacking energy: -108.989 Base-Backbone interact. energy: -1.066 local terms energy: -112.941545 where: bonds (distance) C4'-P energy: -23.367 bonds (distance) P-C4' energy: -22.076 flat angles C4'-P-C4' energy: -20.188 flat angles P-C4'-P energy: -19.143 tors. eta vs tors. theta energy: -28.167 Dist. restrs. and SS energy: 10.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -322.535456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.535456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.084918 (E_RNA) where: Base-Base interactions energy: -249.344 where: short stacking energy: -76.126 Base-Backbone interact. energy: 4.655 local terms energy: -90.040473 where: bonds (distance) C4'-P energy: -14.326 bonds (distance) P-C4' energy: -28.079 flat angles C4'-P-C4' energy: -13.486 flat angles P-C4'-P energy: -14.217 tors. eta vs tors. theta energy: -19.933 Dist. restrs. and SS energy: 9.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.644 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -584.843597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.843597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.180856 (E_RNA) where: Base-Base interactions energy: -425.534 where: short stacking energy: -163.840 Base-Backbone interact. energy: -0.010 local terms energy: -159.637583 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -27.996 flat angles C4'-P-C4' energy: -32.018 flat angles P-C4'-P energy: -23.574 tors. eta vs tors. theta energy: -50.320 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -592.212659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.212659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.791544 (E_RNA) where: Base-Base interactions energy: -422.945 where: short stacking energy: -162.600 Base-Backbone interact. energy: -0.002 local terms energy: -169.843856 where: bonds (distance) C4'-P energy: -29.784 bonds (distance) P-C4' energy: -32.395 flat angles C4'-P-C4' energy: -33.702 flat angles P-C4'-P energy: -24.483 tors. eta vs tors. theta energy: -49.480 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: 3, replica: 1 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -537.337657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.337657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.116239 (E_RNA) where: Base-Base interactions energy: -398.894 where: short stacking energy: -149.836 Base-Backbone interact. energy: -0.150 local terms energy: -140.072650 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -27.514 flat angles C4'-P-C4' energy: -28.172 flat angles P-C4'-P energy: -17.379 tors. eta vs tors. theta energy: -40.943 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: 4, replica: 3 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -508.735500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.735500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.884191 (E_RNA) where: Base-Base interactions energy: -390.718 where: short stacking energy: -139.824 Base-Backbone interact. energy: -0.434 local terms energy: -119.732501 where: bonds (distance) C4'-P energy: -15.772 bonds (distance) P-C4' energy: -21.827 flat angles C4'-P-C4' energy: -27.350 flat angles P-C4'-P energy: -12.932 tors. eta vs tors. theta energy: -41.850 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: 5, replica: 6 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -509.604949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.604949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.356904 (E_RNA) where: Base-Base interactions energy: -386.191 where: short stacking energy: -143.569 Base-Backbone interact. energy: -0.336 local terms energy: -128.830016 where: bonds (distance) C4'-P energy: -21.159 bonds (distance) P-C4' energy: -24.718 flat angles C4'-P-C4' energy: -26.362 flat angles P-C4'-P energy: -17.468 tors. eta vs tors. theta energy: -39.124 Dist. restrs. and SS energy: 5.752 (S_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: 27 Temperature: 1.150000 Total energy: -497.801536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.801536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.427927 (E_RNA) where: Base-Base interactions energy: -369.016 where: short stacking energy: -139.612 Base-Backbone interact. energy: -0.968 local terms energy: -131.444677 where: bonds (distance) C4'-P energy: -21.007 bonds (distance) P-C4' energy: -28.865 flat angles C4'-P-C4' energy: -27.759 flat angles P-C4'-P energy: -14.507 tors. eta vs tors. theta energy: -39.307 Dist. restrs. and SS energy: 3.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -468.488169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.488169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.448321 (E_RNA) where: Base-Base interactions energy: -344.010 where: short stacking energy: -130.721 Base-Backbone interact. energy: -1.107 local terms energy: -132.331770 where: bonds (distance) C4'-P energy: -27.303 bonds (distance) P-C4' energy: -24.975 flat angles C4'-P-C4' energy: -23.646 flat angles P-C4'-P energy: -15.935 tors. eta vs tors. theta energy: -40.472 Dist. restrs. and SS energy: 8.960 (S_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: 27 Temperature: 1.250000 Total energy: -435.485789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.485789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.004863 (E_RNA) where: Base-Base interactions energy: -325.906 where: short stacking energy: -122.605 Base-Backbone interact. energy: 0.177 local terms energy: -123.275602 where: bonds (distance) C4'-P energy: -16.672 bonds (distance) P-C4' energy: -25.446 flat angles C4'-P-C4' energy: -30.769 flat angles P-C4'-P energy: -15.735 tors. eta vs tors. theta energy: -34.653 Dist. restrs. and SS energy: 13.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -408.507001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.507001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.162918 (E_RNA) where: Base-Base interactions energy: -317.177 where: short stacking energy: -115.072 Base-Backbone interact. energy: -0.118 local terms energy: -100.868081 where: bonds (distance) C4'-P energy: -16.096 bonds (distance) P-C4' energy: -27.871 flat angles C4'-P-C4' energy: -19.629 flat angles P-C4'-P energy: -7.814 tors. eta vs tors. theta energy: -29.458 Dist. restrs. and SS energy: 9.656 (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: 4 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -336.457726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.457726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.708289 (E_RNA) where: Base-Base interactions energy: -232.138 where: short stacking energy: -77.520 Base-Backbone interact. energy: -0.385 local terms energy: -116.185112 where: bonds (distance) C4'-P energy: -20.793 bonds (distance) P-C4' energy: -28.849 flat angles C4'-P-C4' energy: -29.067 flat angles P-C4'-P energy: -16.115 tors. eta vs tors. theta energy: -21.361 Dist. restrs. and SS energy: 12.251 (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: 9 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -594.617794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.617794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.103845 (E_RNA) where: Base-Base interactions energy: -424.901 where: short stacking energy: -166.840 Base-Backbone interact. energy: -0.294 local terms energy: -169.909428 where: bonds (distance) C4'-P energy: -32.544 bonds (distance) P-C4' energy: -30.084 flat angles C4'-P-C4' energy: -32.432 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: -50.836 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -581.968220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.968220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.210774 (E_RNA) where: Base-Base interactions energy: -426.226 where: short stacking energy: -162.084 Base-Backbone interact. energy: -0.001 local terms energy: -155.984307 where: bonds (distance) C4'-P energy: -17.640 bonds (distance) P-C4' energy: -29.309 flat angles C4'-P-C4' energy: -33.845 flat angles P-C4'-P energy: -26.662 tors. eta vs tors. theta energy: -48.529 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -539.299886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.299886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.465624 (E_RNA) where: Base-Base interactions energy: -392.441 where: short stacking energy: -143.918 Base-Backbone interact. energy: 0.293 local terms energy: -149.317348 where: bonds (distance) C4'-P energy: -32.626 bonds (distance) P-C4' energy: -24.765 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -39.305 Dist. restrs. and SS energy: 2.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -500.054637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.054637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.311075 (E_RNA) where: Base-Base interactions energy: -374.252 where: short stacking energy: -135.064 Base-Backbone interact. energy: -1.306 local terms energy: -126.752880 where: bonds (distance) C4'-P energy: -20.509 bonds (distance) P-C4' energy: -23.245 flat angles C4'-P-C4' energy: -23.677 flat angles P-C4'-P energy: -19.897 tors. eta vs tors. theta energy: -39.424 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: 5, replica: 10 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -512.759459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.759459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.672517 (E_RNA) where: Base-Base interactions energy: -373.671 where: short stacking energy: -142.082 Base-Backbone interact. energy: -1.407 local terms energy: -142.594888 where: bonds (distance) C4'-P energy: -29.179 bonds (distance) P-C4' energy: -25.494 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -14.389 tors. eta vs tors. theta energy: -42.349 Dist. restrs. and SS energy: 4.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -489.346204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.346204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.834062 (E_RNA) where: Base-Base interactions energy: -355.442 where: short stacking energy: -129.018 Base-Backbone interact. energy: -1.486 local terms energy: -140.905369 where: bonds (distance) C4'-P energy: -22.423 bonds (distance) P-C4' energy: -26.818 flat angles C4'-P-C4' energy: -30.149 flat angles P-C4'-P energy: -19.871 tors. eta vs tors. theta energy: -41.644 Dist. restrs. and SS energy: 8.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -490.790636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.790636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.690737 (E_RNA) where: Base-Base interactions energy: -367.470 where: short stacking energy: -129.771 Base-Backbone interact. energy: -0.806 local terms energy: -127.414668 where: bonds (distance) C4'-P energy: -23.451 bonds (distance) P-C4' energy: -26.089 flat angles C4'-P-C4' energy: -24.633 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: -33.866 Dist. restrs. and SS energy: 4.900 (S_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: 28 Temperature: 1.250000 Total energy: -435.389352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.389352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.612752 (E_RNA) where: Base-Base interactions energy: -327.124 where: short stacking energy: -116.428 Base-Backbone interact. energy: 2.541 local terms energy: -118.029749 where: bonds (distance) C4'-P energy: -14.790 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -29.076 flat angles P-C4'-P energy: -15.771 tors. eta vs tors. theta energy: -31.726 Dist. restrs. and SS energy: 7.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -426.960143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.960143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.146600 (E_RNA) where: Base-Base interactions energy: -323.696 where: short stacking energy: -116.840 Base-Backbone interact. energy: -0.281 local terms energy: -110.169119 where: bonds (distance) C4'-P energy: -16.374 bonds (distance) P-C4' energy: -18.580 flat angles C4'-P-C4' energy: -26.450 flat angles P-C4'-P energy: -13.609 tors. eta vs tors. theta energy: -35.156 Dist. restrs. and SS energy: 7.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -320.231240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.231240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.033197 (E_RNA) where: Base-Base interactions energy: -226.693 where: short stacking energy: -83.440 Base-Backbone interact. energy: -1.060 local terms energy: -108.280336 where: bonds (distance) C4'-P energy: -25.981 bonds (distance) P-C4' energy: -24.075 flat angles C4'-P-C4' energy: -25.282 flat angles P-C4'-P energy: -11.805 tors. eta vs tors. theta energy: -21.137 Dist. restrs. and SS energy: 15.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -602.541468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.541468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.265577 (E_RNA) where: Base-Base interactions energy: -436.781 where: short stacking energy: -170.395 Base-Backbone interact. energy: -0.006 local terms energy: -166.538418 where: bonds (distance) C4'-P energy: -29.034 bonds (distance) P-C4' energy: -25.544 flat angles C4'-P-C4' energy: -33.643 flat angles P-C4'-P energy: -27.192 tors. eta vs tors. theta energy: -51.125 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -583.053309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.053309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.594838 (E_RNA) where: Base-Base interactions energy: -420.104 where: short stacking energy: -164.663 Base-Backbone interact. energy: -0.003 local terms energy: -163.488119 where: bonds (distance) C4'-P energy: -25.699 bonds (distance) P-C4' energy: -29.393 flat angles C4'-P-C4' energy: -33.612 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -50.943 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: 3, replica: 1 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -538.409986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.409986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.530040 (E_RNA) where: Base-Base interactions energy: -400.067 where: short stacking energy: -146.854 Base-Backbone interact. energy: -0.551 local terms energy: -138.911700 where: bonds (distance) C4'-P energy: -20.969 bonds (distance) P-C4' energy: -24.980 flat angles C4'-P-C4' energy: -32.155 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -38.462 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: 4, replica: 10 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -502.766087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.766087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.148746 (E_RNA) where: Base-Base interactions energy: -362.107 where: short stacking energy: -132.525 Base-Backbone interact. energy: -0.443 local terms energy: -145.599345 where: bonds (distance) C4'-P energy: -21.424 bonds (distance) P-C4' energy: -31.887 flat angles C4'-P-C4' energy: -32.456 flat angles P-C4'-P energy: -20.767 tors. eta vs tors. theta energy: -39.066 Dist. restrs. and SS energy: 5.383 (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: 3 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -509.235503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.235503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.329412 (E_RNA) where: Base-Base interactions energy: -378.838 where: short stacking energy: -136.026 Base-Backbone interact. energy: -0.671 local terms energy: -134.820688 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -28.131 flat angles C4'-P-C4' energy: -28.302 flat angles P-C4'-P energy: -14.728 tors. eta vs tors. theta energy: -39.532 Dist. restrs. and SS energy: 5.094 (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: 29 Temperature: 1.150000 Total energy: -499.442968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.442968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.712529 (E_RNA) where: Base-Base interactions energy: -381.693 where: short stacking energy: -139.160 Base-Backbone interact. energy: -0.580 local terms energy: -123.477578 where: bonds (distance) C4'-P energy: -18.254 bonds (distance) P-C4' energy: -20.970 flat angles C4'-P-C4' energy: -31.143 flat angles P-C4'-P energy: -12.376 tors. eta vs tors. theta energy: -40.735 Dist. restrs. and SS energy: 6.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -466.733782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.733782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.361880 (E_RNA) where: Base-Base interactions energy: -351.748 where: short stacking energy: -125.899 Base-Backbone interact. energy: -0.651 local terms energy: -116.963055 where: bonds (distance) C4'-P energy: -15.945 bonds (distance) P-C4' energy: -24.637 flat angles C4'-P-C4' energy: -22.216 flat angles P-C4'-P energy: -13.177 tors. eta vs tors. theta energy: -40.989 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: 8, replica: 8 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -431.111649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.111649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.408997 (E_RNA) where: Base-Base interactions energy: -313.894 where: short stacking energy: -103.396 Base-Backbone interact. energy: -0.062 local terms energy: -122.453461 where: bonds (distance) C4'-P energy: -29.377 bonds (distance) P-C4' energy: -27.871 flat angles C4'-P-C4' energy: -24.956 flat angles P-C4'-P energy: -10.131 tors. eta vs tors. theta energy: -30.118 Dist. restrs. and SS energy: 5.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -426.535432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.535432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.823310 (E_RNA) where: Base-Base interactions energy: -300.957 where: short stacking energy: -112.857 Base-Backbone interact. energy: -0.814 local terms energy: -133.052832 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -30.665 flat angles C4'-P-C4' energy: -29.435 flat angles P-C4'-P energy: -18.451 tors. eta vs tors. theta energy: -30.445 Dist. restrs. and SS energy: 8.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -272.599869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.599869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.022778 (E_RNA) where: Base-Base interactions energy: -191.478 where: short stacking energy: -74.427 Base-Backbone interact. energy: 0.995 local terms energy: -105.540008 where: bonds (distance) C4'-P energy: -21.451 bonds (distance) P-C4' energy: -19.637 flat angles C4'-P-C4' energy: -23.803 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: -19.567 Dist. restrs. and SS energy: 23.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -599.012813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.012813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.182831 (E_RNA) where: Base-Base interactions energy: -433.084 where: short stacking energy: -165.140 Base-Backbone interact. energy: 0.103 local terms energy: -166.202308 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -31.340 flat angles C4'-P-C4' energy: -33.541 flat angles P-C4'-P energy: -24.072 tors. eta vs tors. theta energy: -50.970 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: 5 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -584.755240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.755240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.074344 (E_RNA) where: Base-Base interactions energy: -432.311 where: short stacking energy: -165.971 Base-Backbone interact. energy: -0.001 local terms energy: -152.761693 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -23.917 flat angles C4'-P-C4' energy: -32.837 flat angles P-C4'-P energy: -25.612 tors. eta vs tors. theta energy: -48.003 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: 1 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -518.616914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.616914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.483463 (E_RNA) where: Base-Base interactions energy: -364.852 where: short stacking energy: -128.811 Base-Backbone interact. energy: -0.225 local terms energy: -156.407077 where: bonds (distance) C4'-P energy: -30.014 bonds (distance) P-C4' energy: -30.704 flat angles C4'-P-C4' energy: -31.923 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -39.939 Dist. restrs. and SS energy: 2.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -501.255822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.255822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.513692 (E_RNA) where: Base-Base interactions energy: -370.431 where: short stacking energy: -135.916 Base-Backbone interact. energy: -0.954 local terms energy: -134.129439 where: bonds (distance) C4'-P energy: -19.390 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -23.862 flat angles P-C4'-P energy: -24.853 tors. eta vs tors. theta energy: -39.815 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: 5, replica: 3 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -512.723430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.723430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.196806 (E_RNA) where: Base-Base interactions energy: -381.669 where: short stacking energy: -141.811 Base-Backbone interact. energy: -0.847 local terms energy: -132.681181 where: bonds (distance) C4'-P energy: -18.975 bonds (distance) P-C4' energy: -29.133 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -17.666 tors. eta vs tors. theta energy: -36.468 Dist. restrs. and SS energy: 2.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -486.028750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.028750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.314828 (E_RNA) where: Base-Base interactions energy: -364.397 where: short stacking energy: -129.573 Base-Backbone interact. energy: -0.202 local terms energy: -124.715197 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -22.033 flat angles C4'-P-C4' energy: -31.981 flat angles P-C4'-P energy: -15.160 tors. eta vs tors. theta energy: -32.139 Dist. restrs. and SS energy: 3.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -485.547315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.547315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.955346 (E_RNA) where: Base-Base interactions energy: -370.349 where: short stacking energy: -131.759 Base-Backbone interact. energy: 1.182 local terms energy: -121.788380 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -24.752 flat angles C4'-P-C4' energy: -24.746 flat angles P-C4'-P energy: -15.907 tors. eta vs tors. theta energy: -35.217 Dist. restrs. and SS energy: 5.408 (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: 8 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -443.759086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.759086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.209646 (E_RNA) where: Base-Base interactions energy: -334.636 where: short stacking energy: -118.183 Base-Backbone interact. energy: -0.222 local terms energy: -115.352142 where: bonds (distance) C4'-P energy: -20.105 bonds (distance) P-C4' energy: -23.024 flat angles C4'-P-C4' energy: -23.433 flat angles P-C4'-P energy: -17.960 tors. eta vs tors. theta energy: -30.830 Dist. restrs. and SS energy: 6.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -424.464637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.464637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.506014 (E_RNA) where: Base-Base interactions energy: -318.786 where: short stacking energy: -109.733 Base-Backbone interact. energy: -0.898 local terms energy: -112.821365 where: bonds (distance) C4'-P energy: -19.933 bonds (distance) P-C4' energy: -24.254 flat angles C4'-P-C4' energy: -27.024 flat angles P-C4'-P energy: -15.072 tors. eta vs tors. theta energy: -26.538 Dist. restrs. and SS energy: 8.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -289.980173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.980173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.243893 (E_RNA) where: Base-Base interactions energy: -216.337 where: short stacking energy: -76.965 Base-Backbone interact. energy: 0.705 local terms energy: -87.611863 where: bonds (distance) C4'-P energy: -17.111 bonds (distance) P-C4' energy: -28.586 flat angles C4'-P-C4' energy: -18.124 flat angles P-C4'-P energy: -10.089 tors. eta vs tors. theta energy: -13.703 Dist. restrs. and SS energy: 13.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -597.675465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.675465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.733252 (E_RNA) where: Base-Base interactions energy: -433.231 where: short stacking energy: -164.652 Base-Backbone interact. energy: -0.001 local terms energy: -165.419130 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -30.886 flat angles C4'-P-C4' energy: -33.676 flat angles P-C4'-P energy: -24.500 tors. eta vs tors. theta energy: -50.479 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.919 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -578.804748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.804748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.057259 (E_RNA) where: Base-Base interactions energy: -416.531 where: short stacking energy: -161.530 Base-Backbone interact. energy: -0.000 local terms energy: -162.526236 where: bonds (distance) C4'-P energy: -29.021 bonds (distance) P-C4' energy: -25.676 flat angles C4'-P-C4' energy: -33.830 flat angles P-C4'-P energy: -25.617 tors. eta vs tors. theta energy: -48.382 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -534.601370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.601370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.242881 (E_RNA) where: Base-Base interactions energy: -399.852 where: short stacking energy: -144.621 Base-Backbone interact. energy: 1.252 local terms energy: -138.643050 where: bonds (distance) C4'-P energy: -23.135 bonds (distance) P-C4' energy: -30.277 flat angles C4'-P-C4' energy: -29.400 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -35.725 Dist. restrs. and SS energy: 2.642 (S_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: 31 Temperature: 1.050000 Total energy: -517.937908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.937908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.903496 (E_RNA) where: Base-Base interactions energy: -389.349 where: short stacking energy: -143.055 Base-Backbone interact. energy: -1.162 local terms energy: -135.392286 where: bonds (distance) C4'-P energy: -18.983 bonds (distance) P-C4' energy: -21.317 flat angles C4'-P-C4' energy: -34.315 flat angles P-C4'-P energy: -21.405 tors. eta vs tors. theta energy: -39.372 Dist. restrs. and SS energy: 7.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -498.966715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.966715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.763519 (E_RNA) where: Base-Base interactions energy: -381.055 where: short stacking energy: -142.105 Base-Backbone interact. energy: -1.813 local terms energy: -122.895779 where: bonds (distance) C4'-P energy: -21.240 bonds (distance) P-C4' energy: -24.236 flat angles C4'-P-C4' energy: -21.214 flat angles P-C4'-P energy: -19.495 tors. eta vs tors. theta energy: -36.710 Dist. restrs. and SS energy: 6.797 (S_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: -493.148572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.148572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.009995 (E_RNA) where: Base-Base interactions energy: -364.669 where: short stacking energy: -141.242 Base-Backbone interact. energy: -0.019 local terms energy: -134.879918 where: bonds (distance) C4'-P energy: -27.445 bonds (distance) P-C4' energy: -25.011 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -16.125 tors. eta vs tors. theta energy: -35.678 Dist. restrs. and SS energy: 5.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.557 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -507.114111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.114111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.469639 (E_RNA) where: Base-Base interactions energy: -375.748 where: short stacking energy: -140.475 Base-Backbone interact. energy: -0.338 local terms energy: -136.900904 where: bonds (distance) C4'-P energy: -18.736 bonds (distance) P-C4' energy: -29.581 flat angles C4'-P-C4' energy: -32.006 flat angles P-C4'-P energy: -19.653 tors. eta vs tors. theta energy: -36.925 Dist. restrs. and SS energy: 5.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.517 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -431.561566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.561566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.090060 (E_RNA) where: Base-Base interactions energy: -313.511 where: short stacking energy: -122.957 Base-Backbone interact. energy: -0.265 local terms energy: -127.658076 where: bonds (distance) C4'-P energy: -24.779 bonds (distance) P-C4' energy: -28.288 flat angles C4'-P-C4' energy: -28.048 flat angles P-C4'-P energy: -14.982 tors. eta vs tors. theta energy: -31.561 Dist. restrs. and SS energy: 8.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.345 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -436.216274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.216274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.758235 (E_RNA) where: Base-Base interactions energy: -327.458 where: short stacking energy: -121.181 Base-Backbone interact. energy: -0.920 local terms energy: -115.544600 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -19.942 flat angles C4'-P-C4' energy: -22.215 flat angles P-C4'-P energy: -13.110 tors. eta vs tors. theta energy: -34.930 Dist. restrs. and SS energy: 7.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -294.595852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.595852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.995955 (E_RNA) where: Base-Base interactions energy: -210.481 where: short stacking energy: -71.106 Base-Backbone interact. energy: -0.007 local terms energy: -98.507701 where: bonds (distance) C4'-P energy: -18.978 bonds (distance) P-C4' energy: -16.335 flat angles C4'-P-C4' energy: -27.306 flat angles P-C4'-P energy: -14.454 tors. eta vs tors. theta energy: -21.435 Dist. restrs. and SS energy: 14.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -588.664116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.664116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.937196 (E_RNA) where: Base-Base interactions energy: -424.210 where: short stacking energy: -163.770 Base-Backbone interact. energy: -0.005 local terms energy: -164.722875 where: bonds (distance) C4'-P energy: -32.647 bonds (distance) P-C4' energy: -25.660 flat angles C4'-P-C4' energy: -31.800 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: -51.005 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -593.956142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.956142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.274361 (E_RNA) where: Base-Base interactions energy: -420.976 where: short stacking energy: -165.026 Base-Backbone interact. energy: -0.002 local terms energy: -173.701802 where: bonds (distance) C4'-P energy: -28.630 bonds (distance) P-C4' energy: -33.461 flat angles C4'-P-C4' energy: -32.454 flat angles P-C4'-P energy: -28.690 tors. eta vs tors. theta energy: -50.466 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -529.888836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.888836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.646342 (E_RNA) where: Base-Base interactions energy: -381.046 where: short stacking energy: -144.203 Base-Backbone interact. energy: -0.661 local terms energy: -151.939603 where: bonds (distance) C4'-P energy: -29.319 bonds (distance) P-C4' energy: -27.016 flat angles C4'-P-C4' energy: -29.434 flat angles P-C4'-P energy: -23.765 tors. eta vs tors. theta energy: -42.407 Dist. restrs. and SS energy: 3.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -509.777428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.777428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.481225 (E_RNA) where: Base-Base interactions energy: -375.106 where: short stacking energy: -135.438 Base-Backbone interact. energy: 0.422 local terms energy: -136.797311 where: bonds (distance) C4'-P energy: -27.231 bonds (distance) P-C4' energy: -32.513 flat angles C4'-P-C4' energy: -22.286 flat angles P-C4'-P energy: -13.892 tors. eta vs tors. theta energy: -40.876 Dist. restrs. and SS energy: 1.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -502.219582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.219582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.086141 (E_RNA) where: Base-Base interactions energy: -369.970 where: short stacking energy: -133.339 Base-Backbone interact. energy: -0.288 local terms energy: -134.929423 where: bonds (distance) C4'-P energy: -25.379 bonds (distance) P-C4' energy: -28.546 flat angles C4'-P-C4' energy: -29.788 flat angles P-C4'-P energy: -16.433 tors. eta vs tors. theta energy: -34.784 Dist. restrs. and SS energy: 2.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -470.911614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.911614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.428471 (E_RNA) where: Base-Base interactions energy: -341.008 where: short stacking energy: -122.899 Base-Backbone interact. energy: -0.925 local terms energy: -140.495817 where: bonds (distance) C4'-P energy: -27.112 bonds (distance) P-C4' energy: -26.282 flat angles C4'-P-C4' energy: -25.971 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: -37.860 Dist. restrs. and SS energy: 11.517 (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: 7 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -480.648942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.648942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.076274 (E_RNA) where: Base-Base interactions energy: -360.150 where: short stacking energy: -130.426 Base-Backbone interact. energy: -0.014 local terms energy: -127.196678 where: bonds (distance) C4'-P energy: -25.893 bonds (distance) P-C4' energy: -17.171 flat angles C4'-P-C4' energy: -26.123 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -35.233 Dist. restrs. and SS energy: 5.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.284 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -428.911003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.911003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.750565 (E_RNA) where: Base-Base interactions energy: -299.535 where: short stacking energy: -114.654 Base-Backbone interact. energy: -1.210 local terms energy: -133.534040 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -26.018 flat angles C4'-P-C4' energy: -29.056 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: -30.304 Dist. restrs. and SS energy: 4.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.528 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -435.837986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.837986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.727376 (E_RNA) where: Base-Base interactions energy: -320.052 where: short stacking energy: -124.440 Base-Backbone interact. energy: -0.610 local terms energy: -121.065356 where: bonds (distance) C4'-P energy: -22.297 bonds (distance) P-C4' energy: -20.710 flat angles C4'-P-C4' energy: -26.600 flat angles P-C4'-P energy: -15.632 tors. eta vs tors. theta energy: -35.826 Dist. restrs. and SS energy: 5.889 (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: 4 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -329.723945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.723945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.566460 (E_RNA) where: Base-Base interactions energy: -233.414 where: short stacking energy: -83.611 Base-Backbone interact. energy: 0.486 local terms energy: -111.638218 where: bonds (distance) C4'-P energy: -24.804 bonds (distance) P-C4' energy: -28.178 flat angles C4'-P-C4' energy: -29.950 flat angles P-C4'-P energy: -8.614 tors. eta vs tors. theta energy: -20.092 Dist. restrs. and SS energy: 14.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -591.642758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.642758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.934521 (E_RNA) where: Base-Base interactions energy: -432.382 where: short stacking energy: -165.093 Base-Backbone interact. energy: -0.320 local terms energy: -159.233029 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -30.182 flat angles C4'-P-C4' energy: -32.356 flat angles P-C4'-P energy: -25.337 tors. eta vs tors. theta energy: -48.637 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: 9 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -592.839800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.839800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.925145 (E_RNA) where: Base-Base interactions energy: -428.342 where: short stacking energy: -161.619 Base-Backbone interact. energy: -0.002 local terms energy: -165.266660 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -33.218 flat angles C4'-P-C4' energy: -32.926 flat angles P-C4'-P energy: -24.694 tors. eta vs tors. theta energy: -51.432 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.685 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -533.499969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.499969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.090617 (E_RNA) where: Base-Base interactions energy: -396.316 where: short stacking energy: -148.688 Base-Backbone interact. energy: -0.521 local terms energy: -143.253640 where: bonds (distance) C4'-P energy: -29.133 bonds (distance) P-C4' energy: -19.697 flat angles C4'-P-C4' energy: -28.427 flat angles P-C4'-P energy: -22.687 tors. eta vs tors. theta energy: -43.310 Dist. restrs. and SS energy: 6.591 (S_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: 33 Temperature: 1.050000 Total energy: -527.911604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.911604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.903392 (E_RNA) where: Base-Base interactions energy: -389.273 where: short stacking energy: -149.129 Base-Backbone interact. energy: -0.562 local terms energy: -141.068447 where: bonds (distance) C4'-P energy: -24.155 bonds (distance) P-C4' energy: -29.018 flat angles C4'-P-C4' energy: -30.125 flat angles P-C4'-P energy: -18.649 tors. eta vs tors. theta energy: -39.122 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: 5, replica: 6 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -500.099485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.099485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.213220 (E_RNA) where: Base-Base interactions energy: -376.605 where: short stacking energy: -136.953 Base-Backbone interact. energy: 1.199 local terms energy: -126.914388 where: bonds (distance) C4'-P energy: -21.211 bonds (distance) P-C4' energy: -22.709 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -18.063 tors. eta vs tors. theta energy: -34.185 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.107 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -470.762910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.762910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.739325 (E_RNA) where: Base-Base interactions energy: -338.902 where: short stacking energy: -123.696 Base-Backbone interact. energy: -2.195 local terms energy: -138.641532 where: bonds (distance) C4'-P energy: -27.182 bonds (distance) P-C4' energy: -29.067 flat angles C4'-P-C4' energy: -28.642 flat angles P-C4'-P energy: -17.686 tors. eta vs tors. theta energy: -36.064 Dist. restrs. and SS energy: 8.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -483.259507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.259507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.068062 (E_RNA) where: Base-Base interactions energy: -365.551 where: short stacking energy: -126.486 Base-Backbone interact. energy: -0.148 local terms energy: -125.369384 where: bonds (distance) C4'-P energy: -22.954 bonds (distance) P-C4' energy: -26.651 flat angles C4'-P-C4' energy: -21.981 flat angles P-C4'-P energy: -17.808 tors. eta vs tors. theta energy: -35.975 Dist. restrs. and SS energy: 7.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -464.150570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.150570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.076024 (E_RNA) where: Base-Base interactions energy: -340.078 where: short stacking energy: -132.117 Base-Backbone interact. energy: -1.807 local terms energy: -130.191085 where: bonds (distance) C4'-P energy: -24.664 bonds (distance) P-C4' energy: -20.571 flat angles C4'-P-C4' energy: -27.842 flat angles P-C4'-P energy: -19.331 tors. eta vs tors. theta energy: -37.783 Dist. restrs. and SS energy: 7.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -436.940749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.940749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.668932 (E_RNA) where: Base-Base interactions energy: -315.351 where: short stacking energy: -115.915 Base-Backbone interact. energy: -1.653 local terms energy: -126.664652 where: bonds (distance) C4'-P energy: -20.979 bonds (distance) P-C4' energy: -26.732 flat angles C4'-P-C4' energy: -32.969 flat angles P-C4'-P energy: -11.323 tors. eta vs tors. theta energy: -34.662 Dist. restrs. and SS energy: 6.728 (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: 4 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -335.281780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.281780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.667820 (E_RNA) where: Base-Base interactions energy: -246.567 where: short stacking energy: -81.109 Base-Backbone interact. energy: 0.276 local terms energy: -104.376854 where: bonds (distance) C4'-P energy: -26.472 bonds (distance) P-C4' energy: -18.721 flat angles C4'-P-C4' energy: -25.356 flat angles P-C4'-P energy: -8.838 tors. eta vs tors. theta energy: -24.991 Dist. restrs. and SS energy: 15.386 (S_DIST_RNA) chem. 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: -590.620599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.620599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.859226 (E_RNA) where: Base-Base interactions energy: -433.365 where: short stacking energy: -170.972 Base-Backbone interact. energy: -0.001 local terms energy: -157.493536 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -27.603 flat angles C4'-P-C4' energy: -32.247 flat angles P-C4'-P energy: -23.885 tors. eta vs tors. theta energy: -50.265 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -595.635148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.635148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.134234 (E_RNA) where: Base-Base interactions energy: -435.037 where: short stacking energy: -169.623 Base-Backbone interact. energy: -0.001 local terms energy: -161.604851 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -27.328 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -24.021 tors. eta vs tors. theta energy: -52.484 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.508 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -537.383239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.383239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.869094 (E_RNA) where: Base-Base interactions energy: -392.528 where: short stacking energy: -147.357 Base-Backbone interact. energy: 0.400 local terms energy: -147.740649 where: bonds (distance) C4'-P energy: -21.264 bonds (distance) P-C4' energy: -30.171 flat angles C4'-P-C4' energy: -29.194 flat angles P-C4'-P energy: -27.345 tors. eta vs tors. theta energy: -39.767 Dist. restrs. and SS energy: 2.486 (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: 34 Temperature: 1.050000 Total energy: -515.845690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.845690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.249836 (E_RNA) where: Base-Base interactions energy: -378.978 where: short stacking energy: -144.306 Base-Backbone interact. energy: -0.442 local terms energy: -144.830746 where: bonds (distance) C4'-P energy: -27.430 bonds (distance) P-C4' energy: -28.060 flat angles C4'-P-C4' energy: -30.387 flat angles P-C4'-P energy: -17.888 tors. eta vs tors. theta energy: -41.065 Dist. restrs. and SS energy: 8.404 (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: 6 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -508.910589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.910589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.080929 (E_RNA) where: Base-Base interactions energy: -380.432 where: short stacking energy: -142.324 Base-Backbone interact. energy: -0.108 local terms energy: -130.540738 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -24.497 flat angles C4'-P-C4' energy: -25.765 flat angles P-C4'-P energy: -17.938 tors. eta vs tors. theta energy: -36.226 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: 6, replica: 10 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -457.862842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.862842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.918138 (E_RNA) where: Base-Base interactions energy: -326.914 where: short stacking energy: -120.621 Base-Backbone interact. energy: -1.662 local terms energy: -133.342758 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -29.917 flat angles C4'-P-C4' energy: -22.810 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: -36.087 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: 7, replica: 7 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -502.690700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.690700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.293081 (E_RNA) where: Base-Base interactions energy: -377.724 where: short stacking energy: -142.218 Base-Backbone interact. energy: -0.140 local terms energy: -133.429265 where: bonds (distance) C4'-P energy: -26.253 bonds (distance) P-C4' energy: -26.279 flat angles C4'-P-C4' energy: -27.300 flat angles P-C4'-P energy: -16.632 tors. eta vs tors. theta energy: -36.965 Dist. restrs. and SS energy: 8.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -453.741591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.741591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.783316 (E_RNA) where: Base-Base interactions energy: -344.296 where: short stacking energy: -124.780 Base-Backbone interact. energy: -1.560 local terms energy: -116.269399 where: bonds (distance) C4'-P energy: -20.214 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -23.381 flat angles P-C4'-P energy: -10.512 tors. eta vs tors. theta energy: -37.061 Dist. restrs. and SS energy: 8.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -463.581273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.581273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.793816 (E_RNA) where: Base-Base interactions energy: -333.644 where: short stacking energy: -115.650 Base-Backbone interact. energy: 0.238 local terms energy: -134.387717 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -23.888 flat angles C4'-P-C4' energy: -28.860 flat angles P-C4'-P energy: -16.996 tors. eta vs tors. theta energy: -38.272 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: 4 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -358.974046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.974046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.466808 (E_RNA) where: Base-Base interactions energy: -270.188 where: short stacking energy: -98.923 Base-Backbone interact. energy: 1.534 local terms energy: -105.812389 where: bonds (distance) C4'-P energy: -18.187 bonds (distance) P-C4' energy: -22.857 flat angles C4'-P-C4' energy: -24.205 flat angles P-C4'-P energy: -13.849 tors. eta vs tors. theta energy: -26.714 Dist. restrs. and SS energy: 15.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -602.065830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.065830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.323388 (E_RNA) where: Base-Base interactions energy: -429.537 where: short stacking energy: -163.836 Base-Backbone interact. energy: -0.122 local terms energy: -172.737490 where: bonds (distance) C4'-P energy: -28.545 bonds (distance) P-C4' energy: -29.653 flat angles C4'-P-C4' energy: -36.339 flat angles P-C4'-P energy: -25.994 tors. eta vs tors. theta energy: -52.207 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -591.270775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.270775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.907093 (E_RNA) where: Base-Base interactions energy: -422.398 where: short stacking energy: -165.533 Base-Backbone interact. energy: -0.002 local terms energy: -169.675114 where: bonds (distance) C4'-P energy: -31.645 bonds (distance) P-C4' energy: -28.768 flat angles C4'-P-C4' energy: -35.733 flat angles P-C4'-P energy: -23.147 tors. eta vs tors. theta energy: -50.383 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -528.264699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.264699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.730334 (E_RNA) where: Base-Base interactions energy: -388.581 where: short stacking energy: -149.248 Base-Backbone interact. energy: 0.291 local terms energy: -141.439676 where: bonds (distance) C4'-P energy: -21.383 bonds (distance) P-C4' energy: -29.328 flat angles C4'-P-C4' energy: -26.251 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: -41.207 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: 4, replica: 6 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -512.163299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.163299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.240482 (E_RNA) where: Base-Base interactions energy: -388.613 where: short stacking energy: -149.865 Base-Backbone interact. energy: -0.112 local terms energy: -127.515061 where: bonds (distance) C4'-P energy: -23.881 bonds (distance) P-C4' energy: -21.333 flat angles C4'-P-C4' energy: -28.191 flat angles P-C4'-P energy: -17.260 tors. eta vs tors. theta energy: -36.850 Dist. restrs. and SS energy: 4.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -522.234080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.234080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.049453 (E_RNA) where: Base-Base interactions energy: -389.718 where: short stacking energy: -143.869 Base-Backbone interact. energy: 0.273 local terms energy: -135.603951 where: bonds (distance) C4'-P energy: -24.472 bonds (distance) P-C4' energy: -29.863 flat angles C4'-P-C4' energy: -24.295 flat angles P-C4'-P energy: -17.242 tors. eta vs tors. theta energy: -39.731 Dist. restrs. and SS energy: 2.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -516.732442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.732442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.648459 (E_RNA) where: Base-Base interactions energy: -378.273 where: short stacking energy: -141.501 Base-Backbone interact. energy: 0.264 local terms energy: -145.638593 where: bonds (distance) C4'-P energy: -28.676 bonds (distance) P-C4' energy: -30.591 flat angles C4'-P-C4' energy: -32.264 flat angles P-C4'-P energy: -19.515 tors. eta vs tors. theta energy: -34.592 Dist. restrs. and SS energy: 6.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -464.001692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.001692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.819248 (E_RNA) where: Base-Base interactions energy: -339.138 where: short stacking energy: -130.656 Base-Backbone interact. energy: -0.327 local terms energy: -126.353923 where: bonds (distance) C4'-P energy: -20.254 bonds (distance) P-C4' energy: -25.974 flat angles C4'-P-C4' energy: -25.261 flat angles P-C4'-P energy: -17.088 tors. eta vs tors. theta energy: -37.777 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: 8, replica: 2 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -455.716401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.716401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.856388 (E_RNA) where: Base-Base interactions energy: -339.033 where: short stacking energy: -129.223 Base-Backbone interact. energy: -0.979 local terms energy: -122.843992 where: bonds (distance) C4'-P energy: -19.043 bonds (distance) P-C4' energy: -26.084 flat angles C4'-P-C4' energy: -22.924 flat angles P-C4'-P energy: -18.813 tors. eta vs tors. theta energy: -35.980 Dist. restrs. and SS energy: 7.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -446.528962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.528962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.841072 (E_RNA) where: Base-Base interactions energy: -324.280 where: short stacking energy: -132.200 Base-Backbone interact. energy: -0.232 local terms energy: -127.329558 where: bonds (distance) C4'-P energy: -19.272 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -25.429 flat angles P-C4'-P energy: -21.747 tors. eta vs tors. theta energy: -33.620 Dist. restrs. and SS energy: 5.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -379.468800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.468800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.555041 (E_RNA) where: Base-Base interactions energy: -287.828 where: short stacking energy: -98.361 Base-Backbone interact. energy: -0.029 local terms energy: -98.697665 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -22.443 flat angles C4'-P-C4' energy: -16.912 flat angles P-C4'-P energy: -14.864 tors. eta vs tors. theta energy: -21.461 Dist. restrs. and SS energy: 7.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -593.743633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.743633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.890749 (E_RNA) where: Base-Base interactions energy: -428.869 where: short stacking energy: -166.151 Base-Backbone interact. energy: -0.001 local terms energy: -165.020539 where: bonds (distance) C4'-P energy: -29.384 bonds (distance) P-C4' energy: -26.020 flat angles C4'-P-C4' energy: -35.321 flat angles P-C4'-P energy: -24.350 tors. eta vs tors. theta energy: -49.945 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -588.284417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.284417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.475539 (E_RNA) where: Base-Base interactions energy: -423.889 where: short stacking energy: -162.957 Base-Backbone interact. energy: -0.000 local terms energy: -164.585653 where: bonds (distance) C4'-P energy: -25.033 bonds (distance) P-C4' energy: -29.163 flat angles C4'-P-C4' energy: -34.609 flat angles P-C4'-P energy: -25.122 tors. eta vs tors. theta energy: -50.658 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -518.943793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.943793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.027774 (E_RNA) where: Base-Base interactions energy: -378.909 where: short stacking energy: -146.031 Base-Backbone interact. energy: -0.033 local terms energy: -145.085585 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -30.539 flat angles C4'-P-C4' energy: -30.870 flat angles P-C4'-P energy: -19.559 tors. eta vs tors. theta energy: -38.719 Dist. restrs. and SS energy: 5.084 (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: 1 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -537.505664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.505664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.391748 (E_RNA) where: Base-Base interactions energy: -391.506 where: short stacking energy: -147.840 Base-Backbone interact. energy: 0.757 local terms energy: -147.643589 where: bonds (distance) C4'-P energy: -27.080 bonds (distance) P-C4' energy: -27.213 flat angles C4'-P-C4' energy: -32.159 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -39.198 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -507.303178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.303178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.951886 (E_RNA) where: Base-Base interactions energy: -371.748 where: short stacking energy: -142.125 Base-Backbone interact. energy: -0.499 local terms energy: -143.910464 where: bonds (distance) C4'-P energy: -27.977 bonds (distance) P-C4' energy: -26.805 flat angles C4'-P-C4' energy: -32.802 flat angles P-C4'-P energy: -19.055 tors. eta vs tors. theta energy: -37.273 Dist. restrs. and SS energy: 7.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.206 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -525.799918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.799918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.679546 (E_RNA) where: Base-Base interactions energy: -383.864 where: short stacking energy: -141.669 Base-Backbone interact. energy: -0.631 local terms energy: -145.185002 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -29.002 flat angles C4'-P-C4' energy: -24.538 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -44.177 Dist. restrs. and SS energy: 3.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -474.010552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.010552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.164397 (E_RNA) where: Base-Base interactions energy: -345.942 where: short stacking energy: -125.568 Base-Backbone interact. energy: 0.425 local terms energy: -134.647847 where: bonds (distance) C4'-P energy: -27.449 bonds (distance) P-C4' energy: -26.461 flat angles C4'-P-C4' energy: -25.688 flat angles P-C4'-P energy: -15.919 tors. eta vs tors. theta energy: -39.131 Dist. restrs. and SS energy: 6.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -473.502874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.502874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.812863 (E_RNA) where: Base-Base interactions energy: -345.913 where: short stacking energy: -127.974 Base-Backbone interact. energy: -0.710 local terms energy: -134.190481 where: bonds (distance) C4'-P energy: -20.352 bonds (distance) P-C4' energy: -25.782 flat angles C4'-P-C4' energy: -26.521 flat angles P-C4'-P energy: -24.339 tors. eta vs tors. theta energy: -37.198 Dist. restrs. and SS energy: 7.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -448.204276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.204276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.722403 (E_RNA) where: Base-Base interactions energy: -332.395 where: short stacking energy: -122.755 Base-Backbone interact. energy: 0.421 local terms energy: -120.748554 where: bonds (distance) C4'-P energy: -19.499 bonds (distance) P-C4' energy: -26.664 flat angles C4'-P-C4' energy: -26.870 flat angles P-C4'-P energy: -12.572 tors. eta vs tors. theta energy: -35.143 Dist. restrs. and SS energy: 4.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -347.475873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.475873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.515652 (E_RNA) where: Base-Base interactions energy: -258.069 where: short stacking energy: -86.466 Base-Backbone interact. energy: -0.747 local terms energy: -97.699556 where: bonds (distance) C4'-P energy: -23.361 bonds (distance) P-C4' energy: -19.603 flat angles C4'-P-C4' energy: -13.427 flat angles P-C4'-P energy: -18.480 tors. eta vs tors. theta energy: -22.829 Dist. restrs. and SS energy: 9.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -595.603644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.603644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.926356 (E_RNA) where: Base-Base interactions energy: -434.025 where: short stacking energy: -169.192 Base-Backbone interact. energy: -0.001 local terms energy: -161.900965 where: bonds (distance) C4'-P energy: -30.925 bonds (distance) P-C4' energy: -24.317 flat angles C4'-P-C4' energy: -32.168 flat angles P-C4'-P energy: -24.262 tors. eta vs tors. theta energy: -50.229 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -588.538710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.538710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.703400 (E_RNA) where: Base-Base interactions energy: -423.915 where: short stacking energy: -158.697 Base-Backbone interact. energy: -0.001 local terms energy: -164.788063 where: bonds (distance) C4'-P energy: -31.504 bonds (distance) P-C4' energy: -28.426 flat angles C4'-P-C4' energy: -32.870 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -49.658 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: 6 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -531.763964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.763964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.245940 (E_RNA) where: Base-Base interactions energy: -395.678 where: short stacking energy: -144.195 Base-Backbone interact. energy: 1.549 local terms energy: -142.631698 where: bonds (distance) C4'-P energy: -26.290 bonds (distance) P-C4' energy: -28.407 flat angles C4'-P-C4' energy: -30.762 flat angles P-C4'-P energy: -20.856 tors. eta vs tors. theta energy: -36.317 Dist. restrs. and SS energy: 4.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.514 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -534.967938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.967938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.861105 (E_RNA) where: Base-Base interactions energy: -389.110 where: short stacking energy: -143.786 Base-Backbone interact. energy: -0.403 local terms energy: -147.347732 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -26.659 flat angles C4'-P-C4' energy: -32.669 flat angles P-C4'-P energy: -22.925 tors. eta vs tors. theta energy: -42.317 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: 5, replica: 7 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -502.108049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.108049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.638238 (E_RNA) where: Base-Base interactions energy: -369.481 where: short stacking energy: -134.730 Base-Backbone interact. energy: -0.201 local terms energy: -136.153371 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -27.407 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -34.633 Dist. restrs. and SS energy: 3.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -473.466073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.466073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.289056 (E_RNA) where: Base-Base interactions energy: -349.064 where: short stacking energy: -131.282 Base-Backbone interact. energy: -0.158 local terms energy: -135.067677 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -31.436 flat angles C4'-P-C4' energy: -28.449 flat angles P-C4'-P energy: -16.399 tors. eta vs tors. theta energy: -35.430 Dist. restrs. and SS energy: 10.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -520.433058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.433058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.603199 (E_RNA) where: Base-Base interactions energy: -392.349 where: short stacking energy: -144.485 Base-Backbone interact. energy: 0.034 local terms energy: -132.288495 where: bonds (distance) C4'-P energy: -16.417 bonds (distance) P-C4' energy: -25.339 flat angles C4'-P-C4' energy: -27.542 flat angles P-C4'-P energy: -18.995 tors. eta vs tors. theta energy: -43.996 Dist. restrs. and SS energy: 4.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -465.586832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.586832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.990927 (E_RNA) where: Base-Base interactions energy: -338.699 where: short stacking energy: -123.156 Base-Backbone interact. energy: 1.668 local terms energy: -131.959909 where: bonds (distance) C4'-P energy: -15.881 bonds (distance) P-C4' energy: -30.773 flat angles C4'-P-C4' energy: -29.745 flat angles P-C4'-P energy: -17.544 tors. eta vs tors. theta energy: -38.016 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: 9, replica: 10 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -443.873982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.873982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.970919 (E_RNA) where: Base-Base interactions energy: -329.629 where: short stacking energy: -128.715 Base-Backbone interact. energy: 1.443 local terms energy: -123.784870 where: bonds (distance) C4'-P energy: -20.732 bonds (distance) P-C4' energy: -24.294 flat angles C4'-P-C4' energy: -25.059 flat angles P-C4'-P energy: -19.165 tors. eta vs tors. theta energy: -34.536 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: 10, replica: 4 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -329.531404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.531404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.910454 (E_RNA) where: Base-Base interactions energy: -237.274 where: short stacking energy: -78.443 Base-Backbone interact. energy: -0.984 local terms energy: -101.652437 where: bonds (distance) C4'-P energy: -18.089 bonds (distance) P-C4' energy: -24.377 flat angles C4'-P-C4' energy: -24.181 flat angles P-C4'-P energy: -13.586 tors. eta vs tors. theta energy: -21.419 Dist. restrs. and SS energy: 10.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -598.254624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.254624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.356673 (E_RNA) where: Base-Base interactions energy: -434.192 where: short stacking energy: -170.014 Base-Backbone interact. energy: -0.001 local terms energy: -164.163952 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -28.741 flat angles C4'-P-C4' energy: -33.745 flat angles P-C4'-P energy: -26.037 tors. eta vs tors. theta energy: -51.452 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -594.018038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.018038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.257081 (E_RNA) where: Base-Base interactions energy: -429.565 where: short stacking energy: -165.572 Base-Backbone interact. energy: -0.001 local terms energy: -164.690690 where: bonds (distance) C4'-P energy: -26.567 bonds (distance) P-C4' energy: -28.272 flat angles C4'-P-C4' energy: -33.599 flat angles P-C4'-P energy: -25.693 tors. eta vs tors. theta energy: -50.559 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: 1 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -550.905970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.905970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.293056 (E_RNA) where: Base-Base interactions energy: -398.917 where: short stacking energy: -151.675 Base-Backbone interact. energy: 0.374 local terms energy: -152.750245 where: bonds (distance) C4'-P energy: -32.130 bonds (distance) P-C4' energy: -20.873 flat angles C4'-P-C4' energy: -33.112 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -42.847 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -514.826653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.826653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.114949 (E_RNA) where: Base-Base interactions energy: -383.027 where: short stacking energy: -148.151 Base-Backbone interact. energy: 2.809 local terms energy: -140.257124 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -28.334 flat angles C4'-P-C4' energy: -30.526 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -37.256 Dist. restrs. and SS energy: 3.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.360 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -479.359242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.359242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.689415 (E_RNA) where: Base-Base interactions energy: -356.607 where: short stacking energy: -130.805 Base-Backbone interact. energy: 0.192 local terms energy: -129.273993 where: bonds (distance) C4'-P energy: -17.823 bonds (distance) P-C4' energy: -22.281 flat angles C4'-P-C4' energy: -28.320 flat angles P-C4'-P energy: -20.766 tors. eta vs tors. theta energy: -40.083 Dist. restrs. and SS energy: 6.330 (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: 7 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -500.681064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.681064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.720859 (E_RNA) where: Base-Base interactions energy: -369.117 where: short stacking energy: -134.114 Base-Backbone interact. energy: 0.243 local terms energy: -135.846776 where: bonds (distance) C4'-P energy: -26.167 bonds (distance) P-C4' energy: -28.441 flat angles C4'-P-C4' energy: -29.336 flat angles P-C4'-P energy: -14.637 tors. eta vs tors. theta energy: -37.265 Dist. restrs. and SS energy: 4.040 (S_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: 38 Temperature: 1.200000 Total energy: -476.295287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.295287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.721261 (E_RNA) where: Base-Base interactions energy: -346.388 where: short stacking energy: -122.982 Base-Backbone interact. energy: -0.564 local terms energy: -133.769033 where: bonds (distance) C4'-P energy: -25.735 bonds (distance) P-C4' energy: -22.958 flat angles C4'-P-C4' energy: -30.868 flat angles P-C4'-P energy: -21.869 tors. eta vs tors. theta energy: -32.339 Dist. restrs. and SS energy: 4.426 (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: 3 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -520.979231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.979231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.912989 (E_RNA) where: Base-Base interactions energy: -383.322 where: short stacking energy: -142.063 Base-Backbone interact. energy: -0.988 local terms energy: -140.602664 where: bonds (distance) C4'-P energy: -29.771 bonds (distance) P-C4' energy: -26.895 flat angles C4'-P-C4' energy: -28.092 flat angles P-C4'-P energy: -11.985 tors. eta vs tors. theta energy: -43.859 Dist. restrs. and SS energy: 3.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -476.607896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.607896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.843653 (E_RNA) where: Base-Base interactions energy: -356.248 where: short stacking energy: -134.628 Base-Backbone interact. energy: -0.481 local terms energy: -124.114406 where: bonds (distance) C4'-P energy: -11.020 bonds (distance) P-C4' energy: -24.685 flat angles C4'-P-C4' energy: -27.029 flat angles P-C4'-P energy: -21.845 tors. eta vs tors. theta energy: -39.536 Dist. restrs. and SS energy: 4.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -341.058199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.058199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.883913 (E_RNA) where: Base-Base interactions energy: -267.432 where: short stacking energy: -73.053 Base-Backbone interact. energy: -0.211 local terms energy: -87.240822 where: bonds (distance) C4'-P energy: -15.706 bonds (distance) P-C4' energy: -16.955 flat angles C4'-P-C4' energy: -26.904 flat angles P-C4'-P energy: -7.248 tors. eta vs tors. theta energy: -20.428 Dist. restrs. and SS energy: 13.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -592.485579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.485579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.645985 (E_RNA) where: Base-Base interactions energy: -433.119 where: short stacking energy: -162.353 Base-Backbone interact. energy: -0.001 local terms energy: -159.526813 where: bonds (distance) C4'-P energy: -25.256 bonds (distance) P-C4' energy: -27.983 flat angles C4'-P-C4' energy: -28.829 flat angles P-C4'-P energy: -25.482 tors. eta vs tors. theta energy: -51.977 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: 9 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -588.176214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.176214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.262598 (E_RNA) where: Base-Base interactions energy: -426.818 where: short stacking energy: -164.566 Base-Backbone interact. energy: -0.006 local terms energy: -163.475691 where: bonds (distance) C4'-P energy: -30.857 bonds (distance) P-C4' energy: -23.524 flat angles C4'-P-C4' energy: -35.919 flat angles P-C4'-P energy: -23.758 tors. eta vs tors. theta energy: -49.417 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.037 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -535.718718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.718718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.393098 (E_RNA) where: Base-Base interactions energy: -394.803 where: short stacking energy: -147.482 Base-Backbone interact. energy: -0.768 local terms energy: -143.821720 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -26.396 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: -39.613 Dist. restrs. and SS energy: 3.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -514.702394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.702394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.328335 (E_RNA) where: Base-Base interactions energy: -384.862 where: short stacking energy: -138.050 Base-Backbone interact. energy: 0.876 local terms energy: -133.659912 where: bonds (distance) C4'-P energy: -22.688 bonds (distance) P-C4' energy: -27.330 flat angles C4'-P-C4' energy: -30.082 flat angles P-C4'-P energy: -17.147 tors. eta vs tors. theta energy: -36.413 Dist. restrs. and SS energy: 2.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -486.561675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.561675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.424582 (E_RNA) where: Base-Base interactions energy: -353.064 where: short stacking energy: -134.847 Base-Backbone interact. energy: 0.200 local terms energy: -144.560682 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -28.073 flat angles C4'-P-C4' energy: -29.238 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -36.467 Dist. restrs. and SS energy: 10.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -499.272830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.272830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.951883 (E_RNA) where: Base-Base interactions energy: -370.363 where: short stacking energy: -129.010 Base-Backbone interact. energy: 2.462 local terms energy: -133.050949 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -29.553 flat angles C4'-P-C4' energy: -23.290 flat angles P-C4'-P energy: -17.092 tors. eta vs tors. theta energy: -38.873 Dist. restrs. and SS energy: 1.679 (S_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: 39 Temperature: 1.200000 Total energy: -475.507578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.507578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.912130 (E_RNA) where: Base-Base interactions energy: -341.064 where: short stacking energy: -121.709 Base-Backbone interact. energy: 2.890 local terms energy: -142.738600 where: bonds (distance) C4'-P energy: -30.554 bonds (distance) P-C4' energy: -23.319 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -20.627 tors. eta vs tors. theta energy: -37.197 Dist. restrs. and SS energy: 5.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -508.359472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.359472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.908397 (E_RNA) where: Base-Base interactions energy: -377.306 where: short stacking energy: -142.335 Base-Backbone interact. energy: -0.781 local terms energy: -132.821756 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -29.079 flat angles C4'-P-C4' energy: -22.608 flat angles P-C4'-P energy: -17.846 tors. eta vs tors. theta energy: -39.393 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: 9, replica: 10 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -438.335969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.335969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.849056 (E_RNA) where: Base-Base interactions energy: -329.514 where: short stacking energy: -119.718 Base-Backbone interact. energy: 1.691 local terms energy: -118.026882 where: bonds (distance) C4'-P energy: -21.454 bonds (distance) P-C4' energy: -28.660 flat angles C4'-P-C4' energy: -11.219 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -33.202 Dist. restrs. and SS energy: 7.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -337.439133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.439133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.385276 (E_RNA) where: Base-Base interactions energy: -244.980 where: short stacking energy: -92.623 Base-Backbone interact. energy: 2.497 local terms energy: -108.478978 where: bonds (distance) C4'-P energy: -20.041 bonds (distance) P-C4' energy: -27.970 flat angles C4'-P-C4' energy: -22.009 flat angles P-C4'-P energy: -13.446 tors. eta vs tors. theta energy: -25.013 Dist. restrs. and SS energy: 12.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.577 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -588.621182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.621182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.025866 (E_RNA) where: Base-Base interactions energy: -428.954 where: short stacking energy: -167.245 Base-Backbone interact. energy: -0.044 local terms energy: -160.811484 where: bonds (distance) C4'-P energy: -24.393 bonds (distance) P-C4' energy: -29.549 flat angles C4'-P-C4' energy: -31.651 flat angles P-C4'-P energy: -24.401 tors. eta vs tors. theta energy: -50.818 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.784 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -586.139141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.139141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.516172 (E_RNA) where: Base-Base interactions energy: -429.473 where: short stacking energy: -167.723 Base-Backbone interact. energy: 0.084 local terms energy: -157.126911 where: bonds (distance) C4'-P energy: -28.229 bonds (distance) P-C4' energy: -22.009 flat angles C4'-P-C4' energy: -35.060 flat angles P-C4'-P energy: -21.641 tors. eta vs tors. theta energy: -50.188 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -521.089012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.089012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.509268 (E_RNA) where: Base-Base interactions energy: -386.160 where: short stacking energy: -145.984 Base-Backbone interact. energy: 0.169 local terms energy: -137.517757 where: bonds (distance) C4'-P energy: -22.164 bonds (distance) P-C4' energy: -28.024 flat angles C4'-P-C4' energy: -29.751 flat angles P-C4'-P energy: -20.247 tors. eta vs tors. theta energy: -37.331 Dist. restrs. and SS energy: 2.420 (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: 1 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -525.160579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.160579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.501865 (E_RNA) where: Base-Base interactions energy: -375.682 where: short stacking energy: -135.949 Base-Backbone interact. energy: 1.773 local terms energy: -151.593157 where: bonds (distance) C4'-P energy: -29.435 bonds (distance) P-C4' energy: -28.978 flat angles C4'-P-C4' energy: -32.391 flat angles P-C4'-P energy: -21.802 tors. eta vs tors. theta energy: -38.987 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -518.460479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.460479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.115510 (E_RNA) where: Base-Base interactions energy: -392.579 where: short stacking energy: -137.273 Base-Backbone interact. energy: 2.557 local terms energy: -130.093183 where: bonds (distance) C4'-P energy: -26.269 bonds (distance) P-C4' energy: -22.257 flat angles C4'-P-C4' energy: -26.745 flat angles P-C4'-P energy: -17.399 tors. eta vs tors. theta energy: -37.424 Dist. restrs. and SS energy: 1.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -476.332357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.332357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.919417 (E_RNA) where: Base-Base interactions energy: -345.121 where: short stacking energy: -132.529 Base-Backbone interact. energy: -1.285 local terms energy: -136.513466 where: bonds (distance) C4'-P energy: -22.903 bonds (distance) P-C4' energy: -26.155 flat angles C4'-P-C4' energy: -31.151 flat angles P-C4'-P energy: -16.969 tors. eta vs tors. theta energy: -39.335 Dist. restrs. and SS energy: 6.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -521.322589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.322589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.633909 (E_RNA) where: Base-Base interactions energy: -390.462 where: short stacking energy: -141.016 Base-Backbone interact. energy: -0.465 local terms energy: -133.707249 where: bonds (distance) C4'-P energy: -20.200 bonds (distance) P-C4' energy: -24.983 flat angles C4'-P-C4' energy: -27.337 flat angles P-C4'-P energy: -19.207 tors. eta vs tors. theta energy: -41.980 Dist. restrs. and SS energy: 3.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -466.412740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.412740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.809353 (E_RNA) where: Base-Base interactions energy: -357.851 where: short stacking energy: -129.256 Base-Backbone interact. energy: 0.525 local terms energy: -111.483124 where: bonds (distance) C4'-P energy: -12.984 bonds (distance) P-C4' energy: -26.381 flat angles C4'-P-C4' energy: -25.751 flat angles P-C4'-P energy: -12.720 tors. eta vs tors. theta energy: -33.648 Dist. restrs. and SS energy: 2.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -492.328442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.328442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.031827 (E_RNA) where: Base-Base interactions energy: -362.281 where: short stacking energy: -131.647 Base-Backbone interact. energy: -0.003 local terms energy: -132.748059 where: bonds (distance) C4'-P energy: -17.218 bonds (distance) P-C4' energy: -26.115 flat angles C4'-P-C4' energy: -22.559 flat angles P-C4'-P energy: -19.892 tors. eta vs tors. theta energy: -46.965 Dist. restrs. and SS energy: 2.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -343.946594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.946594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.524449 (E_RNA) where: Base-Base interactions energy: -254.090 where: short stacking energy: -85.236 Base-Backbone interact. energy: -0.836 local terms energy: -100.599004 where: bonds (distance) C4'-P energy: -33.005 bonds (distance) P-C4' energy: -13.336 flat angles C4'-P-C4' energy: -21.143 flat angles P-C4'-P energy: -7.968 tors. eta vs tors. theta energy: -25.147 Dist. restrs. and SS energy: 11.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -596.542522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.542522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.665552 (E_RNA) where: Base-Base interactions energy: -431.676 where: short stacking energy: -166.509 Base-Backbone interact. energy: -0.002 local terms energy: -165.564047 where: bonds (distance) C4'-P energy: -23.559 bonds (distance) P-C4' energy: -31.423 flat angles C4'-P-C4' energy: -34.023 flat angles P-C4'-P energy: -26.533 tors. eta vs tors. theta energy: -50.026 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.577 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -592.405614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.405614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.783666 (E_RNA) where: Base-Base interactions energy: -432.273 where: short stacking energy: -164.508 Base-Backbone interact. energy: -0.400 local terms energy: -160.110289 where: bonds (distance) C4'-P energy: -28.493 bonds (distance) P-C4' energy: -23.742 flat angles C4'-P-C4' energy: -31.573 flat angles P-C4'-P energy: -26.564 tors. eta vs tors. theta energy: -49.738 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -522.162431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.162431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.262417 (E_RNA) where: Base-Base interactions energy: -378.622 where: short stacking energy: -142.107 Base-Backbone interact. energy: 0.464 local terms energy: -145.104451 where: bonds (distance) C4'-P energy: -28.695 bonds (distance) P-C4' energy: -26.198 flat angles C4'-P-C4' energy: -32.776 flat angles P-C4'-P energy: -18.957 tors. eta vs tors. theta energy: -38.479 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -526.004711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.004711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.468728 (E_RNA) where: Base-Base interactions energy: -392.537 where: short stacking energy: -143.032 Base-Backbone interact. energy: 0.789 local terms energy: -135.720140 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -23.281 flat angles C4'-P-C4' energy: -26.551 flat angles P-C4'-P energy: -24.417 tors. eta vs tors. theta energy: -36.714 Dist. restrs. and SS energy: 1.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -518.481482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.481482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.569581 (E_RNA) where: Base-Base interactions energy: -367.407 where: short stacking energy: -133.626 Base-Backbone interact. energy: -0.148 local terms energy: -153.014586 where: bonds (distance) C4'-P energy: -28.675 bonds (distance) P-C4' energy: -32.731 flat angles C4'-P-C4' energy: -30.992 flat angles P-C4'-P energy: -21.811 tors. eta vs tors. theta energy: -38.806 Dist. restrs. and SS energy: 2.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -526.354880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.354880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.774254 (E_RNA) where: Base-Base interactions energy: -396.704 where: short stacking energy: -146.917 Base-Backbone interact. energy: -0.153 local terms energy: -132.916413 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -24.525 flat angles C4'-P-C4' energy: -23.647 flat angles P-C4'-P energy: -18.596 tors. eta vs tors. theta energy: -41.636 Dist. restrs. and SS energy: 3.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -474.358542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.358542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.727793 (E_RNA) where: Base-Base interactions energy: -353.152 where: short stacking energy: -132.606 Base-Backbone interact. energy: -0.745 local terms energy: -124.830952 where: bonds (distance) C4'-P energy: -20.865 bonds (distance) P-C4' energy: -27.979 flat angles C4'-P-C4' energy: -20.064 flat angles P-C4'-P energy: -20.269 tors. eta vs tors. theta energy: -35.654 Dist. restrs. and SS energy: 4.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -484.104941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.104941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.545972 (E_RNA) where: Base-Base interactions energy: -356.380 where: short stacking energy: -141.296 Base-Backbone interact. energy: -1.053 local terms energy: -133.113165 where: bonds (distance) C4'-P energy: -27.711 bonds (distance) P-C4' energy: -23.729 flat angles C4'-P-C4' energy: -23.775 flat angles P-C4'-P energy: -15.670 tors. eta vs tors. theta energy: -42.228 Dist. restrs. and SS energy: 6.441 (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: 8 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -452.543106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.543106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.208662 (E_RNA) where: Base-Base interactions energy: -341.491 where: short stacking energy: -126.391 Base-Backbone interact. energy: 5.784 local terms energy: -122.501649 where: bonds (distance) C4'-P energy: -27.253 bonds (distance) P-C4' energy: -20.329 flat angles C4'-P-C4' energy: -25.904 flat angles P-C4'-P energy: -14.803 tors. eta vs tors. theta energy: -34.213 Dist. restrs. and SS energy: 5.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -338.644650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.644650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.233122 (E_RNA) where: Base-Base interactions energy: -244.790 where: short stacking energy: -84.792 Base-Backbone interact. energy: -1.120 local terms energy: -108.323826 where: bonds (distance) C4'-P energy: -24.170 bonds (distance) P-C4' energy: -25.201 flat angles C4'-P-C4' energy: -22.268 flat angles P-C4'-P energy: -14.378 tors. eta vs tors. theta energy: -22.307 Dist. restrs. and SS energy: 15.588 (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: 9 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -599.247153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.247153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.378386 (E_RNA) where: Base-Base interactions energy: -433.260 where: short stacking energy: -168.706 Base-Backbone interact. energy: -0.000 local terms energy: -166.117857 where: bonds (distance) C4'-P energy: -31.250 bonds (distance) P-C4' energy: -28.150 flat angles C4'-P-C4' energy: -33.172 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -50.343 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: 42 Temperature: 0.950000 Total energy: -591.590574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.590574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.925013 (E_RNA) where: Base-Base interactions energy: -431.661 where: short stacking energy: -171.000 Base-Backbone interact. energy: -0.001 local terms energy: -160.581779 where: bonds (distance) C4'-P energy: -25.275 bonds (distance) P-C4' energy: -25.504 flat angles C4'-P-C4' energy: -34.491 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: -52.132 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -530.598890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.598890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.956542 (E_RNA) where: Base-Base interactions energy: -394.272 where: short stacking energy: -138.158 Base-Backbone interact. energy: 0.155 local terms energy: -136.839422 where: bonds (distance) C4'-P energy: -28.783 bonds (distance) P-C4' energy: -24.440 flat angles C4'-P-C4' energy: -28.604 flat angles P-C4'-P energy: -17.954 tors. eta vs tors. theta energy: -37.058 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -510.092368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.092368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.013599 (E_RNA) where: Base-Base interactions energy: -379.102 where: short stacking energy: -143.809 Base-Backbone interact. energy: -0.284 local terms energy: -134.627083 where: bonds (distance) C4'-P energy: -24.421 bonds (distance) P-C4' energy: -24.762 flat angles C4'-P-C4' energy: -28.554 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: -34.300 Dist. restrs. and SS energy: 3.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -528.411588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.411588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.873158 (E_RNA) where: Base-Base interactions energy: -396.221 where: short stacking energy: -144.165 Base-Backbone interact. energy: -0.515 local terms energy: -137.137198 where: bonds (distance) C4'-P energy: -19.720 bonds (distance) P-C4' energy: -22.733 flat angles C4'-P-C4' energy: -33.593 flat angles P-C4'-P energy: -20.277 tors. eta vs tors. theta energy: -40.814 Dist. restrs. and SS energy: 5.462 (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: 7 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -505.523094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.523094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.538707 (E_RNA) where: Base-Base interactions energy: -370.581 where: short stacking energy: -138.820 Base-Backbone interact. energy: -0.223 local terms energy: -136.733983 where: bonds (distance) C4'-P energy: -24.256 bonds (distance) P-C4' energy: -23.966 flat angles C4'-P-C4' energy: -28.825 flat angles P-C4'-P energy: -20.030 tors. eta vs tors. theta energy: -39.657 Dist. restrs. and SS energy: 2.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -490.661243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.661243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.353046 (E_RNA) where: Base-Base interactions energy: -359.702 where: short stacking energy: -136.578 Base-Backbone interact. energy: -1.007 local terms energy: -134.643448 where: bonds (distance) C4'-P energy: -28.562 bonds (distance) P-C4' energy: -25.559 flat angles C4'-P-C4' energy: -22.407 flat angles P-C4'-P energy: -19.509 tors. eta vs tors. theta energy: -38.606 Dist. restrs. and SS energy: 4.692 (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: 10 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -489.672701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.672701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.793352 (E_RNA) where: Base-Base interactions energy: -358.599 where: short stacking energy: -133.379 Base-Backbone interact. energy: -0.038 local terms energy: -134.155930 where: bonds (distance) C4'-P energy: -21.234 bonds (distance) P-C4' energy: -28.304 flat angles C4'-P-C4' energy: -27.811 flat angles P-C4'-P energy: -13.393 tors. eta vs tors. theta energy: -43.414 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: 9, replica: 8 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -445.638892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.638892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.796999 (E_RNA) where: Base-Base interactions energy: -332.146 where: short stacking energy: -112.198 Base-Backbone interact. energy: -0.121 local terms energy: -116.530147 where: bonds (distance) C4'-P energy: -20.777 bonds (distance) P-C4' energy: -20.117 flat angles C4'-P-C4' energy: -26.253 flat angles P-C4'-P energy: -14.688 tors. eta vs tors. theta energy: -34.694 Dist. restrs. and SS energy: 3.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -314.017687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.017687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.083698 (E_RNA) where: Base-Base interactions energy: -234.591 where: short stacking energy: -78.007 Base-Backbone interact. energy: 2.238 local terms energy: -108.730863 where: bonds (distance) C4'-P energy: -29.918 bonds (distance) P-C4' energy: -22.144 flat angles C4'-P-C4' energy: -22.393 flat angles P-C4'-P energy: -17.018 tors. eta vs tors. theta energy: -17.257 Dist. restrs. and SS energy: 27.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -595.630991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.630991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.257588 (E_RNA) where: Base-Base interactions energy: -426.289 where: short stacking energy: -162.490 Base-Backbone interact. energy: -0.606 local terms energy: -169.362226 where: bonds (distance) C4'-P energy: -29.745 bonds (distance) P-C4' energy: -29.006 flat angles C4'-P-C4' energy: -34.804 flat angles P-C4'-P energy: -24.244 tors. eta vs tors. theta energy: -51.564 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: 2, replica: 5 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -591.999213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.999213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.505624 (E_RNA) where: Base-Base interactions energy: -422.406 where: short stacking energy: -162.105 Base-Backbone interact. energy: -0.002 local terms energy: -171.631998 where: bonds (distance) C4'-P energy: -31.261 bonds (distance) P-C4' energy: -31.152 flat angles C4'-P-C4' energy: -34.352 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: -50.960 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.534 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -528.968965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.968965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.991438 (E_RNA) where: Base-Base interactions energy: -378.536 where: short stacking energy: -138.904 Base-Backbone interact. energy: 2.328 local terms energy: -154.783777 where: bonds (distance) C4'-P energy: -30.104 bonds (distance) P-C4' energy: -29.208 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -20.402 tors. eta vs tors. theta energy: -43.718 Dist. restrs. and SS energy: 2.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -551.167997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.167997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.512145 (E_RNA) where: Base-Base interactions energy: -407.454 where: short stacking energy: -150.012 Base-Backbone interact. energy: 1.069 local terms energy: -146.127344 where: bonds (distance) C4'-P energy: -25.842 bonds (distance) P-C4' energy: -30.089 flat angles C4'-P-C4' energy: -27.723 flat angles P-C4'-P energy: -17.629 tors. eta vs tors. theta energy: -44.845 Dist. restrs. and SS energy: 1.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -492.048668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.048668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.080240 (E_RNA) where: Base-Base interactions energy: -366.832 where: short stacking energy: -131.367 Base-Backbone interact. energy: -0.475 local terms energy: -126.773172 where: bonds (distance) C4'-P energy: -20.243 bonds (distance) P-C4' energy: -30.180 flat angles C4'-P-C4' energy: -27.425 flat angles P-C4'-P energy: -13.983 tors. eta vs tors. theta energy: -34.942 Dist. restrs. and SS energy: 2.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -508.115627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.115627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.605316 (E_RNA) where: Base-Base interactions energy: -374.205 where: short stacking energy: -138.598 Base-Backbone interact. energy: 0.796 local terms energy: -137.196830 where: bonds (distance) C4'-P energy: -26.039 bonds (distance) P-C4' energy: -27.611 flat angles C4'-P-C4' energy: -28.703 flat angles P-C4'-P energy: -16.045 tors. eta vs tors. theta energy: -38.798 Dist. restrs. and SS energy: 2.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -475.152553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.152553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.165368 (E_RNA) where: Base-Base interactions energy: -361.270 where: short stacking energy: -129.121 Base-Backbone interact. energy: 2.127 local terms energy: -118.022237 where: bonds (distance) C4'-P energy: -18.795 bonds (distance) P-C4' energy: -24.278 flat angles C4'-P-C4' energy: -22.254 flat angles P-C4'-P energy: -19.226 tors. eta vs tors. theta energy: -33.470 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: 8, replica: 10 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -487.047080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.047080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.541439 (E_RNA) where: Base-Base interactions energy: -358.908 where: short stacking energy: -137.144 Base-Backbone interact. energy: -0.120 local terms energy: -132.513062 where: bonds (distance) C4'-P energy: -17.730 bonds (distance) P-C4' energy: -20.521 flat angles C4'-P-C4' energy: -31.978 flat angles P-C4'-P energy: -21.287 tors. eta vs tors. theta energy: -40.998 Dist. restrs. and SS energy: 4.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -465.817414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.817414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.769811 (E_RNA) where: Base-Base interactions energy: -347.995 where: short stacking energy: -128.987 Base-Backbone interact. energy: -0.158 local terms energy: -120.616092 where: bonds (distance) C4'-P energy: -23.462 bonds (distance) P-C4' energy: -16.714 flat angles C4'-P-C4' energy: -23.544 flat angles P-C4'-P energy: -22.007 tors. eta vs tors. theta energy: -34.889 Dist. restrs. and SS energy: 2.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -319.038041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.038041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.862574 (E_RNA) where: Base-Base interactions energy: -236.728 where: short stacking energy: -69.704 Base-Backbone interact. energy: 0.651 local terms energy: -93.785237 where: bonds (distance) C4'-P energy: -28.612 bonds (distance) P-C4' energy: -10.713 flat angles C4'-P-C4' energy: -22.950 flat angles P-C4'-P energy: -12.854 tors. eta vs tors. theta energy: -18.656 Dist. restrs. and SS energy: 10.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -600.994965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.994965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.159676 (E_RNA) where: Base-Base interactions energy: -429.900 where: short stacking energy: -165.636 Base-Backbone interact. energy: -0.007 local terms energy: -172.953390 where: bonds (distance) C4'-P energy: -27.765 bonds (distance) P-C4' energy: -34.299 flat angles C4'-P-C4' energy: -34.870 flat angles P-C4'-P energy: -26.491 tors. eta vs tors. theta energy: -49.528 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.701 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -589.834154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.834154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.948545 (E_RNA) where: Base-Base interactions energy: -424.730 where: short stacking energy: -165.086 Base-Backbone interact. energy: -0.041 local terms energy: -165.176811 where: bonds (distance) C4'-P energy: -27.670 bonds (distance) P-C4' energy: -25.469 flat angles C4'-P-C4' energy: -35.345 flat angles P-C4'-P energy: -25.411 tors. eta vs tors. theta energy: -51.282 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -543.848208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.848208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.787822 (E_RNA) where: Base-Base interactions energy: -402.719 where: short stacking energy: -147.429 Base-Backbone interact. energy: 5.457 local terms energy: -147.526597 where: bonds (distance) C4'-P energy: -27.947 bonds (distance) P-C4' energy: -28.929 flat angles C4'-P-C4' energy: -25.616 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -43.173 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -522.361599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.361599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.360265 (E_RNA) where: Base-Base interactions energy: -387.831 where: short stacking energy: -142.534 Base-Backbone interact. energy: -0.313 local terms energy: -135.216081 where: bonds (distance) C4'-P energy: -21.166 bonds (distance) P-C4' energy: -23.535 flat angles C4'-P-C4' energy: -27.573 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: -39.095 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -515.428916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.428916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.460460 (E_RNA) where: Base-Base interactions energy: -377.327 where: short stacking energy: -133.780 Base-Backbone interact. energy: -0.574 local terms energy: -139.559485 where: bonds (distance) C4'-P energy: -26.832 bonds (distance) P-C4' energy: -20.113 flat angles C4'-P-C4' energy: -29.257 flat angles P-C4'-P energy: -22.962 tors. eta vs tors. theta energy: -40.396 Dist. restrs. and SS energy: 2.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -495.708831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.708831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.402490 (E_RNA) where: Base-Base interactions energy: -363.425 where: short stacking energy: -136.180 Base-Backbone interact. energy: -0.252 local terms energy: -134.725912 where: bonds (distance) C4'-P energy: -23.385 bonds (distance) P-C4' energy: -22.928 flat angles C4'-P-C4' energy: -31.922 flat angles P-C4'-P energy: -21.215 tors. eta vs tors. theta energy: -35.276 Dist. restrs. and SS energy: 2.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -501.763206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.763206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.083505 (E_RNA) where: Base-Base interactions energy: -380.368 where: short stacking energy: -137.382 Base-Backbone interact. energy: -0.009 local terms energy: -121.705600 where: bonds (distance) C4'-P energy: -20.733 bonds (distance) P-C4' energy: -22.597 flat angles C4'-P-C4' energy: -24.892 flat angles P-C4'-P energy: -14.035 tors. eta vs tors. theta energy: -39.449 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: 2 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -459.902080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.902080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.580215 (E_RNA) where: Base-Base interactions energy: -334.521 where: short stacking energy: -117.834 Base-Backbone interact. energy: 0.036 local terms energy: -128.095291 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -25.391 flat angles C4'-P-C4' energy: -26.042 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -35.437 Dist. restrs. and SS energy: 2.678 (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: 8 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -489.828687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.828687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.911294 (E_RNA) where: Base-Base interactions energy: -354.019 where: short stacking energy: -126.699 Base-Backbone interact. energy: -0.203 local terms energy: -141.689530 where: bonds (distance) C4'-P energy: -26.689 bonds (distance) P-C4' energy: -26.132 flat angles C4'-P-C4' energy: -33.088 flat angles P-C4'-P energy: -19.170 tors. eta vs tors. theta energy: -36.610 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: 4 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -317.630254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.630254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.804663 (E_RNA) where: Base-Base interactions energy: -230.695 where: short stacking energy: -73.701 Base-Backbone interact. energy: 2.385 local terms energy: -100.494601 where: bonds (distance) C4'-P energy: -22.759 bonds (distance) P-C4' energy: -22.466 flat angles C4'-P-C4' energy: -23.166 flat angles P-C4'-P energy: -11.649 tors. eta vs tors. theta energy: -20.456 Dist. restrs. and SS energy: 11.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -595.118130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.118130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.660373 (E_RNA) where: Base-Base interactions energy: -435.428 where: short stacking energy: -168.730 Base-Backbone interact. energy: -0.001 local terms energy: -160.232032 where: bonds (distance) C4'-P energy: -24.937 bonds (distance) P-C4' energy: -29.147 flat angles C4'-P-C4' energy: -30.868 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -52.593 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: 2, replica: 3 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -561.530679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.530679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.554470 (E_RNA) where: Base-Base interactions energy: -414.896 where: short stacking energy: -154.577 Base-Backbone interact. energy: -0.930 local terms energy: -150.727723 where: bonds (distance) C4'-P energy: -28.160 bonds (distance) P-C4' energy: -23.819 flat angles C4'-P-C4' energy: -34.061 flat angles P-C4'-P energy: -20.477 tors. eta vs tors. theta energy: -44.211 Dist. restrs. and SS energy: 5.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -581.328610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.328610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.554104 (E_RNA) where: Base-Base interactions energy: -421.647 where: short stacking energy: -163.864 Base-Backbone interact. energy: -0.001 local terms energy: -159.905319 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -28.449 flat angles C4'-P-C4' energy: -32.642 flat angles P-C4'-P energy: -23.118 tors. eta vs tors. theta energy: -50.137 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: 7 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -518.918542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.918542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.307280 (E_RNA) where: Base-Base interactions energy: -383.505 where: short stacking energy: -139.984 Base-Backbone interact. energy: 0.250 local terms energy: -137.051633 where: bonds (distance) C4'-P energy: -29.555 bonds (distance) P-C4' energy: -17.700 flat angles C4'-P-C4' energy: -27.977 flat angles P-C4'-P energy: -23.510 tors. eta vs tors. theta energy: -38.310 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: 5, replica: 1 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -510.854173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.854173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.339827 (E_RNA) where: Base-Base interactions energy: -379.477 where: short stacking energy: -140.179 Base-Backbone interact. energy: 0.282 local terms energy: -135.144687 where: bonds (distance) C4'-P energy: -21.249 bonds (distance) P-C4' energy: -23.402 flat angles C4'-P-C4' energy: -28.099 flat angles P-C4'-P energy: -21.619 tors. eta vs tors. theta energy: -40.776 Dist. restrs. and SS energy: 3.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -506.071502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.071502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.147239 (E_RNA) where: Base-Base interactions energy: -376.800 where: short stacking energy: -142.823 Base-Backbone interact. energy: 1.334 local terms energy: -131.681807 where: bonds (distance) C4'-P energy: -21.282 bonds (distance) P-C4' energy: -21.904 flat angles C4'-P-C4' energy: -29.608 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -37.198 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -504.226097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.226097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.586083 (E_RNA) where: Base-Base interactions energy: -378.499 where: short stacking energy: -143.344 Base-Backbone interact. energy: -0.092 local terms energy: -127.995459 where: bonds (distance) C4'-P energy: -16.165 bonds (distance) P-C4' energy: -18.859 flat angles C4'-P-C4' energy: -31.179 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -40.877 Dist. restrs. and SS energy: 2.360 (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: 8 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -491.046578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.046578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.536577 (E_RNA) where: Base-Base interactions energy: -345.099 where: short stacking energy: -127.495 Base-Backbone interact. energy: -0.117 local terms energy: -147.320329 where: bonds (distance) C4'-P energy: -28.257 bonds (distance) P-C4' energy: -31.765 flat angles C4'-P-C4' energy: -30.027 flat angles P-C4'-P energy: -20.933 tors. eta vs tors. theta energy: -36.338 Dist. restrs. and SS energy: 1.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -475.682108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.682108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.486537 (E_RNA) where: Base-Base interactions energy: -359.694 where: short stacking energy: -132.248 Base-Backbone interact. energy: -0.614 local terms energy: -122.178647 where: bonds (distance) C4'-P energy: -19.826 bonds (distance) P-C4' energy: -21.344 flat angles C4'-P-C4' energy: -22.932 flat angles P-C4'-P energy: -16.259 tors. eta vs tors. theta energy: -41.818 Dist. restrs. and SS energy: 6.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -316.989200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.989200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.819718 (E_RNA) where: Base-Base interactions energy: -228.517 where: short stacking energy: -83.690 Base-Backbone interact. energy: -0.886 local terms energy: -102.416382 where: bonds (distance) C4'-P energy: -16.087 bonds (distance) P-C4' energy: -26.903 flat angles C4'-P-C4' energy: -22.972 flat angles P-C4'-P energy: -19.033 tors. eta vs tors. theta energy: -17.422 Dist. restrs. and SS energy: 14.831 (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: 5 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -591.619513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.619513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.852709 (E_RNA) where: Base-Base interactions energy: -437.485 where: short stacking energy: -166.890 Base-Backbone interact. energy: -0.002 local terms energy: -154.574865 where: bonds (distance) C4'-P energy: -22.492 bonds (distance) P-C4' energy: -25.303 flat angles C4'-P-C4' energy: -33.700 flat angles P-C4'-P energy: -24.605 tors. eta vs tors. theta energy: -48.475 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -557.654364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.654364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.493053 (E_RNA) where: Base-Base interactions energy: -408.119 where: short stacking energy: -153.501 Base-Backbone interact. energy: -0.772 local terms energy: -153.602361 where: bonds (distance) C4'-P energy: -27.202 bonds (distance) P-C4' energy: -28.000 flat angles C4'-P-C4' energy: -30.101 flat angles P-C4'-P energy: -24.131 tors. eta vs tors. theta energy: -44.168 Dist. restrs. and SS energy: 4.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -583.705987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.705987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.045629 (E_RNA) where: Base-Base interactions energy: -418.347 where: short stacking energy: -160.615 Base-Backbone interact. energy: -0.372 local terms energy: -165.326030 where: bonds (distance) C4'-P energy: -25.603 bonds (distance) P-C4' energy: -26.277 flat angles C4'-P-C4' energy: -36.043 flat angles P-C4'-P energy: -27.144 tors. eta vs tors. theta energy: -50.258 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -528.232692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.232692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.597395 (E_RNA) where: Base-Base interactions energy: -379.014 where: short stacking energy: -133.548 Base-Backbone interact. energy: -0.705 local terms energy: -149.878243 where: bonds (distance) C4'-P energy: -27.145 bonds (distance) P-C4' energy: -24.944 flat angles C4'-P-C4' energy: -34.447 flat angles P-C4'-P energy: -23.351 tors. eta vs tors. theta energy: -39.991 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: 5, replica: 1 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -522.947881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.947881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.277999 (E_RNA) where: Base-Base interactions energy: -383.540 where: short stacking energy: -143.426 Base-Backbone interact. energy: -0.680 local terms energy: -142.057356 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -28.633 flat angles C4'-P-C4' energy: -26.687 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -39.431 Dist. restrs. and SS energy: 3.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -496.539612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.539612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.587873 (E_RNA) where: Base-Base interactions energy: -361.055 where: short stacking energy: -137.269 Base-Backbone interact. energy: -0.265 local terms energy: -138.267774 where: bonds (distance) C4'-P energy: -24.515 bonds (distance) P-C4' energy: -25.398 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: -35.921 Dist. restrs. and SS energy: 3.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -504.708865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.708865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.305689 (E_RNA) where: Base-Base interactions energy: -370.972 where: short stacking energy: -134.750 Base-Backbone interact. energy: 0.084 local terms energy: -136.417342 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -22.476 flat angles C4'-P-C4' energy: -31.427 flat angles P-C4'-P energy: -21.156 tors. eta vs tors. theta energy: -34.619 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: 8, replica: 10 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -492.090886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.090886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.910844 (E_RNA) where: Base-Base interactions energy: -371.913 where: short stacking energy: -136.490 Base-Backbone interact. energy: -0.005 local terms energy: -121.992884 where: bonds (distance) C4'-P energy: -20.031 bonds (distance) P-C4' energy: -26.349 flat angles C4'-P-C4' energy: -21.561 flat angles P-C4'-P energy: -16.248 tors. eta vs tors. theta energy: -37.804 Dist. restrs. and SS energy: 1.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -474.833851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.833851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.545104 (E_RNA) where: Base-Base interactions energy: -351.925 where: short stacking energy: -131.479 Base-Backbone interact. energy: 0.730 local terms energy: -125.349995 where: bonds (distance) C4'-P energy: -22.139 bonds (distance) P-C4' energy: -22.206 flat angles C4'-P-C4' energy: -28.630 flat angles P-C4'-P energy: -11.339 tors. eta vs tors. theta energy: -41.035 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: 4 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -344.385983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.385983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.351348 (E_RNA) where: Base-Base interactions energy: -256.326 where: short stacking energy: -69.931 Base-Backbone interact. energy: -1.533 local terms energy: -97.492676 where: bonds (distance) C4'-P energy: -18.944 bonds (distance) P-C4' energy: -20.748 flat angles C4'-P-C4' energy: -23.913 flat angles P-C4'-P energy: -14.283 tors. eta vs tors. theta energy: -19.604 Dist. restrs. and SS energy: 10.965 (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: 5 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -594.363440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.363440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.555225 (E_RNA) where: Base-Base interactions energy: -436.758 where: short stacking energy: -165.093 Base-Backbone interact. energy: -0.123 local terms energy: -157.839506 where: bonds (distance) C4'-P energy: -26.473 bonds (distance) P-C4' energy: -27.020 flat angles C4'-P-C4' energy: -32.911 flat angles P-C4'-P energy: -22.803 tors. eta vs tors. theta energy: -48.633 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -584.469939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.469939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.992179 (E_RNA) where: Base-Base interactions energy: -419.499 where: short stacking energy: -165.684 Base-Backbone interact. energy: -0.001 local terms energy: -165.491503 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -30.419 flat angles C4'-P-C4' energy: -34.764 flat angles P-C4'-P energy: -26.782 tors. eta vs tors. theta energy: -49.055 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: 3 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -542.328972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.328972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.521951 (E_RNA) where: Base-Base interactions energy: -399.053 where: short stacking energy: -149.433 Base-Backbone interact. energy: -0.461 local terms energy: -146.008110 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -29.469 flat angles C4'-P-C4' energy: -29.643 flat angles P-C4'-P energy: -19.746 tors. eta vs tors. theta energy: -42.642 Dist. restrs. and SS energy: 3.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -523.471332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.471332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.035668 (E_RNA) where: Base-Base interactions energy: -384.331 where: short stacking energy: -140.458 Base-Backbone interact. energy: -0.062 local terms energy: -139.642330 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -28.633 flat angles C4'-P-C4' energy: -27.987 flat angles P-C4'-P energy: -24.320 tors. eta vs tors. theta energy: -34.646 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: 1 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -502.647756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.647756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.453452 (E_RNA) where: Base-Base interactions energy: -364.087 where: short stacking energy: -130.988 Base-Backbone interact. energy: 3.410 local terms energy: -145.776514 where: bonds (distance) C4'-P energy: -27.961 bonds (distance) P-C4' energy: -28.735 flat angles C4'-P-C4' energy: -30.448 flat angles P-C4'-P energy: -19.199 tors. eta vs tors. theta energy: -39.433 Dist. restrs. and SS energy: 3.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -508.108320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.108320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.938112 (E_RNA) where: Base-Base interactions energy: -369.184 where: short stacking energy: -136.831 Base-Backbone interact. energy: 0.037 local terms energy: -140.791185 where: bonds (distance) C4'-P energy: -20.376 bonds (distance) P-C4' energy: -27.464 flat angles C4'-P-C4' energy: -30.025 flat angles P-C4'-P energy: -22.800 tors. eta vs tors. theta energy: -40.126 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: 7, replica: 6 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -469.738532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.738532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.192848 (E_RNA) where: Base-Base interactions energy: -351.918 where: short stacking energy: -123.894 Base-Backbone interact. energy: 1.372 local terms energy: -122.646902 where: bonds (distance) C4'-P energy: -22.317 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -26.350 flat angles P-C4'-P energy: -15.077 tors. eta vs tors. theta energy: -33.003 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: 8, replica: 2 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -498.804821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.804821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.517021 (E_RNA) where: Base-Base interactions energy: -372.342 where: short stacking energy: -132.778 Base-Backbone interact. energy: 2.125 local terms energy: -130.299753 where: bonds (distance) C4'-P energy: -25.948 bonds (distance) P-C4' energy: -24.169 flat angles C4'-P-C4' energy: -24.859 flat angles P-C4'-P energy: -13.875 tors. eta vs tors. theta energy: -41.448 Dist. restrs. and SS energy: 1.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -486.548242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.548242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.942414 (E_RNA) where: Base-Base interactions energy: -356.320 where: short stacking energy: -138.254 Base-Backbone interact. energy: -0.050 local terms energy: -134.572195 where: bonds (distance) C4'-P energy: -15.645 bonds (distance) P-C4' energy: -30.066 flat angles C4'-P-C4' energy: -26.324 flat angles P-C4'-P energy: -18.870 tors. eta vs tors. theta energy: -43.667 Dist. restrs. and SS energy: 4.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -322.570428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.570428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.457763 (E_RNA) where: Base-Base interactions energy: -233.292 where: short stacking energy: -74.425 Base-Backbone interact. energy: -0.012 local terms energy: -104.153727 where: bonds (distance) C4'-P energy: -21.489 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -16.070 flat angles P-C4'-P energy: -19.644 tors. eta vs tors. theta energy: -20.403 Dist. restrs. and SS energy: 14.887 (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: 9 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -595.242049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.242049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.426258 (E_RNA) where: Base-Base interactions energy: -435.663 where: short stacking energy: -163.364 Base-Backbone interact. energy: -0.122 local terms energy: -159.641413 where: bonds (distance) C4'-P energy: -24.218 bonds (distance) P-C4' energy: -28.907 flat angles C4'-P-C4' energy: -31.093 flat angles P-C4'-P energy: -24.655 tors. eta vs tors. theta energy: -50.769 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -581.173447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.173447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.429576 (E_RNA) where: Base-Base interactions energy: -419.228 where: short stacking energy: -156.433 Base-Backbone interact. energy: -0.002 local terms energy: -162.199683 where: bonds (distance) C4'-P energy: -26.893 bonds (distance) P-C4' energy: -30.749 flat angles C4'-P-C4' energy: -30.988 flat angles P-C4'-P energy: -24.811 tors. eta vs tors. theta energy: -48.759 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -532.520397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.520397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.768484 (E_RNA) where: Base-Base interactions energy: -386.144 where: short stacking energy: -141.499 Base-Backbone interact. energy: -0.685 local terms energy: -147.938751 where: bonds (distance) C4'-P energy: -28.720 bonds (distance) P-C4' energy: -24.298 flat angles C4'-P-C4' energy: -29.941 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -41.029 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: 4, replica: 3 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -539.496953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.496953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.466978 (E_RNA) where: Base-Base interactions energy: -397.387 where: short stacking energy: -151.062 Base-Backbone interact. energy: -1.171 local terms energy: -141.909760 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -21.562 flat angles C4'-P-C4' energy: -27.116 flat angles P-C4'-P energy: -25.385 tors. eta vs tors. theta energy: -44.009 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -523.324683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.324683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.683410 (E_RNA) where: Base-Base interactions energy: -384.968 where: short stacking energy: -143.190 Base-Backbone interact. energy: -0.594 local terms energy: -139.121463 where: bonds (distance) C4'-P energy: -19.628 bonds (distance) P-C4' energy: -32.270 flat angles C4'-P-C4' energy: -28.863 flat angles P-C4'-P energy: -19.810 tors. eta vs tors. theta energy: -38.550 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: 6, replica: 8 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -511.580284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.580284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.915587 (E_RNA) where: Base-Base interactions energy: -368.352 where: short stacking energy: -135.233 Base-Backbone interact. energy: 1.032 local terms energy: -145.594748 where: bonds (distance) C4'-P energy: -26.673 bonds (distance) P-C4' energy: -35.216 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -14.506 tors. eta vs tors. theta energy: -37.376 Dist. restrs. and SS energy: 1.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -491.219171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.219171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.346070 (E_RNA) where: Base-Base interactions energy: -372.169 where: short stacking energy: -134.839 Base-Backbone interact. energy: 0.038 local terms energy: -120.214991 where: bonds (distance) C4'-P energy: -19.930 bonds (distance) P-C4' energy: -20.991 flat angles C4'-P-C4' energy: -23.723 flat angles P-C4'-P energy: -17.446 tors. eta vs tors. theta energy: -38.125 Dist. restrs. and SS energy: 1.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -490.897398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.897398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.780569 (E_RNA) where: Base-Base interactions energy: -364.907 where: short stacking energy: -137.082 Base-Backbone interact. energy: -0.180 local terms energy: -128.693147 where: bonds (distance) C4'-P energy: -12.036 bonds (distance) P-C4' energy: -26.478 flat angles C4'-P-C4' energy: -27.705 flat angles P-C4'-P energy: -21.345 tors. eta vs tors. theta energy: -41.129 Dist. restrs. and SS energy: 2.883 (S_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: 48 Temperature: 1.300000 Total energy: -486.686883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.686883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.510831 (E_RNA) where: Base-Base interactions energy: -357.486 where: short stacking energy: -132.420 Base-Backbone interact. energy: -0.266 local terms energy: -130.759029 where: bonds (distance) C4'-P energy: -27.162 bonds (distance) P-C4' energy: -27.462 flat angles C4'-P-C4' energy: -19.639 flat angles P-C4'-P energy: -14.418 tors. eta vs tors. theta energy: -42.078 Dist. restrs. and SS energy: 1.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -341.605215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.605215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.702877 (E_RNA) where: Base-Base interactions energy: -270.236 where: short stacking energy: -97.713 Base-Backbone interact. energy: 6.745 local terms energy: -87.211389 where: bonds (distance) C4'-P energy: -10.578 bonds (distance) P-C4' energy: -23.399 flat angles C4'-P-C4' energy: -16.551 flat angles P-C4'-P energy: -12.170 tors. eta vs tors. theta energy: -24.513 Dist. restrs. and SS energy: 9.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -596.380564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.380564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.547269 (E_RNA) where: Base-Base interactions energy: -424.043 where: short stacking energy: -158.464 Base-Backbone interact. energy: -0.005 local terms energy: -172.498982 where: bonds (distance) C4'-P energy: -30.233 bonds (distance) P-C4' energy: -32.073 flat angles C4'-P-C4' energy: -33.165 flat angles P-C4'-P energy: -25.800 tors. eta vs tors. theta energy: -51.227 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: 49 Temperature: 0.950000 Total energy: -585.359893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.359893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.755790 (E_RNA) where: Base-Base interactions energy: -422.864 where: short stacking energy: -162.234 Base-Backbone interact. energy: -0.001 local terms energy: -162.891002 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -31.507 flat angles C4'-P-C4' energy: -31.515 flat angles P-C4'-P energy: -27.685 tors. eta vs tors. theta energy: -49.763 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -550.266762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.266762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.939097 (E_RNA) where: Base-Base interactions energy: -403.406 where: short stacking energy: -144.961 Base-Backbone interact. energy: 1.772 local terms energy: -149.304871 where: bonds (distance) C4'-P energy: -23.346 bonds (distance) P-C4' energy: -24.141 flat angles C4'-P-C4' energy: -37.099 flat angles P-C4'-P energy: -24.798 tors. eta vs tors. theta energy: -39.921 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -526.175993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.175993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.550845 (E_RNA) where: Base-Base interactions energy: -389.860 where: short stacking energy: -145.363 Base-Backbone interact. energy: -0.642 local terms energy: -137.048326 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -24.254 flat angles C4'-P-C4' energy: -27.596 flat angles P-C4'-P energy: -21.032 tors. eta vs tors. theta energy: -40.888 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: 5, replica: 3 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -522.515193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.515193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.361764 (E_RNA) where: Base-Base interactions energy: -385.237 where: short stacking energy: -144.401 Base-Backbone interact. energy: -0.441 local terms energy: -137.683152 where: bonds (distance) C4'-P energy: -23.024 bonds (distance) P-C4' energy: -27.113 flat angles C4'-P-C4' energy: -20.402 flat angles P-C4'-P energy: -22.376 tors. eta vs tors. theta energy: -44.768 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -513.616391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.616391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.970891 (E_RNA) where: Base-Base interactions energy: -380.451 where: short stacking energy: -139.637 Base-Backbone interact. energy: -0.398 local terms energy: -134.121483 where: bonds (distance) C4'-P energy: -19.130 bonds (distance) P-C4' energy: -25.811 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -19.911 tors. eta vs tors. theta energy: -37.162 Dist. restrs. and SS energy: 1.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -526.590002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.590002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.293560 (E_RNA) where: Base-Base interactions energy: -396.848 where: short stacking energy: -146.580 Base-Backbone interact. energy: 0.730 local terms energy: -133.175164 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -20.350 flat angles C4'-P-C4' energy: -29.197 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -38.596 Dist. restrs. and SS energy: 2.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -471.229405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.229405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.645490 (E_RNA) where: Base-Base interactions energy: -341.157 where: short stacking energy: -129.068 Base-Backbone interact. energy: -0.290 local terms energy: -132.198565 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -29.105 flat angles C4'-P-C4' energy: -25.596 flat angles P-C4'-P energy: -15.057 tors. eta vs tors. theta energy: -38.441 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: 2 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -468.362096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.362096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.367552 (E_RNA) where: Base-Base interactions energy: -345.447 where: short stacking energy: -137.103 Base-Backbone interact. energy: -0.314 local terms energy: -129.606807 where: bonds (distance) C4'-P energy: -24.100 bonds (distance) P-C4' energy: -20.458 flat angles C4'-P-C4' energy: -26.767 flat angles P-C4'-P energy: -18.673 tors. eta vs tors. theta energy: -39.610 Dist. restrs. and SS energy: 7.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -374.348063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.348063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.951208 (E_RNA) where: Base-Base interactions energy: -296.642 where: short stacking energy: -101.927 Base-Backbone interact. energy: 2.163 local terms energy: -84.471988 where: bonds (distance) C4'-P energy: -18.138 bonds (distance) P-C4' energy: -8.268 flat angles C4'-P-C4' energy: -22.406 flat angles P-C4'-P energy: -13.387 tors. eta vs tors. theta energy: -22.273 Dist. restrs. and SS energy: 4.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -599.550251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.550251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.075222 (E_RNA) where: Base-Base interactions energy: -431.397 where: short stacking energy: -164.996 Base-Backbone interact. energy: -0.002 local terms energy: -168.676376 where: bonds (distance) C4'-P energy: -31.010 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -34.630 flat angles P-C4'-P energy: -27.935 tors. eta vs tors. theta energy: -49.092 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: 2, replica: 5 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -582.549682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.549682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.752208 (E_RNA) where: Base-Base interactions energy: -426.819 where: short stacking energy: -165.782 Base-Backbone interact. energy: -0.003 local terms energy: -155.930758 where: bonds (distance) C4'-P energy: -29.704 bonds (distance) P-C4' energy: -27.455 flat angles C4'-P-C4' energy: -27.782 flat angles P-C4'-P energy: -20.909 tors. eta vs tors. theta energy: -50.081 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -529.102461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.102461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.271321 (E_RNA) where: Base-Base interactions energy: -389.517 where: short stacking energy: -143.679 Base-Backbone interact. energy: 4.740 local terms energy: -147.493566 where: bonds (distance) C4'-P energy: -29.921 bonds (distance) P-C4' energy: -24.377 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -39.351 Dist. restrs. and SS energy: 3.169 (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: 7 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -523.256233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.256233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.803935 (E_RNA) where: Base-Base interactions energy: -381.910 where: short stacking energy: -133.920 Base-Backbone interact. energy: -0.101 local terms energy: -143.792568 where: bonds (distance) C4'-P energy: -24.178 bonds (distance) P-C4' energy: -24.105 flat angles C4'-P-C4' energy: -30.937 flat angles P-C4'-P energy: -26.232 tors. eta vs tors. theta energy: -38.340 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: 5, replica: 3 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -531.488087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.488087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.863657 (E_RNA) where: Base-Base interactions energy: -387.730 where: short stacking energy: -139.191 Base-Backbone interact. energy: -0.431 local terms energy: -143.702097 where: bonds (distance) C4'-P energy: -29.547 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -25.319 flat angles P-C4'-P energy: -18.471 tors. eta vs tors. theta energy: -42.220 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -512.558730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.558730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.687043 (E_RNA) where: Base-Base interactions energy: -368.628 where: short stacking energy: -139.775 Base-Backbone interact. energy: -0.326 local terms energy: -145.733144 where: bonds (distance) C4'-P energy: -26.651 bonds (distance) P-C4' energy: -24.019 flat angles C4'-P-C4' energy: -34.222 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -36.944 Dist. restrs. and SS energy: 2.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -484.252408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.252408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.463916 (E_RNA) where: Base-Base interactions energy: -361.410 where: short stacking energy: -131.940 Base-Backbone interact. energy: -0.161 local terms energy: -124.892251 where: bonds (distance) C4'-P energy: -23.940 bonds (distance) P-C4' energy: -27.871 flat angles C4'-P-C4' energy: -21.839 flat angles P-C4'-P energy: -13.919 tors. eta vs tors. theta energy: -37.324 Dist. restrs. and SS energy: 2.212 (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: 50 Temperature: 1.250000 Total energy: -504.896701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.896701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.736416 (E_RNA) where: Base-Base interactions energy: -370.876 where: short stacking energy: -137.843 Base-Backbone interact. energy: -0.267 local terms energy: -134.593344 where: bonds (distance) C4'-P energy: -19.961 bonds (distance) P-C4' energy: -20.756 flat angles C4'-P-C4' energy: -30.199 flat angles P-C4'-P energy: -24.820 tors. eta vs tors. theta energy: -38.858 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: 9, replica: 2 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -492.158710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.158710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.444705 (E_RNA) where: Base-Base interactions energy: -359.338 where: short stacking energy: -125.115 Base-Backbone interact. energy: -0.722 local terms energy: -133.385121 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -26.013 flat angles C4'-P-C4' energy: -25.714 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -37.914 Dist. restrs. and SS energy: 1.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -361.569017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.569017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.202185 (E_RNA) where: Base-Base interactions energy: -269.016 where: short stacking energy: -88.173 Base-Backbone interact. energy: 0.564 local terms energy: -99.750383 where: bonds (distance) C4'-P energy: -26.529 bonds (distance) P-C4' energy: -26.616 flat angles C4'-P-C4' energy: -13.396 flat angles P-C4'-P energy: -11.260 tors. eta vs tors. theta energy: -21.951 Dist. restrs. and SS energy: 6.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -596.902982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.902982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.335139 (E_RNA) where: Base-Base interactions energy: -429.126 where: short stacking energy: -167.008 Base-Backbone interact. energy: -0.041 local terms energy: -168.168250 where: bonds (distance) C4'-P energy: -25.010 bonds (distance) P-C4' energy: -32.446 flat angles C4'-P-C4' energy: -32.679 flat angles P-C4'-P energy: -27.583 tors. eta vs tors. theta energy: -50.451 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: 2, replica: 5 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -589.732264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.732264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.835885 (E_RNA) where: Base-Base interactions energy: -422.290 where: short stacking energy: -157.151 Base-Backbone interact. energy: -0.001 local terms energy: -167.811193 where: bonds (distance) C4'-P energy: -28.626 bonds (distance) P-C4' energy: -34.024 flat angles C4'-P-C4' energy: -31.568 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -52.006 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -540.451701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.451701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.742889 (E_RNA) where: Base-Base interactions energy: -391.377 where: short stacking energy: -142.448 Base-Backbone interact. energy: 2.540 local terms energy: -154.905713 where: bonds (distance) C4'-P energy: -31.869 bonds (distance) P-C4' energy: -32.507 flat angles C4'-P-C4' energy: -30.359 flat angles P-C4'-P energy: -20.769 tors. eta vs tors. theta energy: -39.402 Dist. restrs. and SS energy: 3.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -533.117823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.117823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.931317 (E_RNA) where: Base-Base interactions energy: -389.117 where: short stacking energy: -140.615 Base-Backbone interact. energy: 0.418 local terms energy: -147.232142 where: bonds (distance) C4'-P energy: -27.509 bonds (distance) P-C4' energy: -24.384 flat angles C4'-P-C4' energy: -31.478 flat angles P-C4'-P energy: -21.879 tors. eta vs tors. theta energy: -41.983 Dist. restrs. and SS energy: 2.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -521.713628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.713628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.517075 (E_RNA) where: Base-Base interactions energy: -385.314 where: short stacking energy: -147.523 Base-Backbone interact. energy: -0.155 local terms energy: -138.047945 where: bonds (distance) C4'-P energy: -24.281 bonds (distance) P-C4' energy: -22.374 flat angles C4'-P-C4' energy: -28.046 flat angles P-C4'-P energy: -19.829 tors. eta vs tors. theta energy: -43.518 Dist. restrs. and SS energy: 1.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -503.417084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.417084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.262850 (E_RNA) where: Base-Base interactions energy: -376.683 where: short stacking energy: -135.528 Base-Backbone interact. energy: -0.011 local terms energy: -128.568687 where: bonds (distance) C4'-P energy: -21.872 bonds (distance) P-C4' energy: -26.218 flat angles C4'-P-C4' energy: -27.215 flat angles P-C4'-P energy: -18.558 tors. eta vs tors. theta energy: -34.706 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: 7, replica: 6 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -503.601206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.601206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.903248 (E_RNA) where: Base-Base interactions energy: -376.331 where: short stacking energy: -138.879 Base-Backbone interact. energy: 0.416 local terms energy: -128.988409 where: bonds (distance) C4'-P energy: -21.631 bonds (distance) P-C4' energy: -18.877 flat angles C4'-P-C4' energy: -28.576 flat angles P-C4'-P energy: -20.502 tors. eta vs tors. theta energy: -39.402 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: 8, replica: 2 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -496.870361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.870361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.529913 (E_RNA) where: Base-Base interactions energy: -376.354 where: short stacking energy: -133.134 Base-Backbone interact. energy: -0.681 local terms energy: -120.495309 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -13.358 flat angles C4'-P-C4' energy: -26.186 flat angles P-C4'-P energy: -18.147 tors. eta vs tors. theta energy: -39.491 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -488.045059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.045059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.236393 (E_RNA) where: Base-Base interactions energy: -367.647 where: short stacking energy: -135.272 Base-Backbone interact. energy: 2.367 local terms energy: -124.956753 where: bonds (distance) C4'-P energy: -21.752 bonds (distance) P-C4' energy: -18.776 flat angles C4'-P-C4' energy: -26.441 flat angles P-C4'-P energy: -21.394 tors. eta vs tors. theta energy: -36.594 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: 10, replica: 4 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -341.709744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.709744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.803257 (E_RNA) where: Base-Base interactions energy: -238.277 where: short stacking energy: -83.236 Base-Backbone interact. energy: -0.376 local terms energy: -111.150151 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -26.894 flat angles C4'-P-C4' energy: -24.883 flat angles P-C4'-P energy: -15.681 tors. eta vs tors. theta energy: -18.595 Dist. restrs. and SS energy: 8.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -595.608663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.608663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.776031 (E_RNA) where: Base-Base interactions energy: -428.049 where: short stacking energy: -165.283 Base-Backbone interact. energy: -0.000 local terms energy: -167.727182 where: bonds (distance) C4'-P energy: -28.131 bonds (distance) P-C4' energy: -33.237 flat angles C4'-P-C4' energy: -33.811 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -50.216 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: 52 Temperature: 0.950000 Total energy: -591.196981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.196981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.244380 (E_RNA) where: Base-Base interactions energy: -429.091 where: short stacking energy: -163.541 Base-Backbone interact. energy: -0.000 local terms energy: -162.153173 where: bonds (distance) C4'-P energy: -30.271 bonds (distance) P-C4' energy: -25.927 flat angles C4'-P-C4' energy: -33.958 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -48.682 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: 7 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -543.341388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.341388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.368495 (E_RNA) where: Base-Base interactions energy: -396.476 where: short stacking energy: -139.459 Base-Backbone interact. energy: 2.464 local terms energy: -152.356278 where: bonds (distance) C4'-P energy: -28.706 bonds (distance) P-C4' energy: -32.129 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -39.868 Dist. restrs. and SS energy: 3.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -526.934763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.934763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.799904 (E_RNA) where: Base-Base interactions energy: -394.271 where: short stacking energy: -147.080 Base-Backbone interact. energy: 2.110 local terms energy: -135.638283 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -20.764 flat angles C4'-P-C4' energy: -32.372 flat angles P-C4'-P energy: -20.205 tors. eta vs tors. theta energy: -37.503 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -536.050607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.050607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.780526 (E_RNA) where: Base-Base interactions energy: -383.552 where: short stacking energy: -144.864 Base-Backbone interact. energy: -0.323 local terms energy: -154.905344 where: bonds (distance) C4'-P energy: -28.209 bonds (distance) P-C4' energy: -30.408 flat angles C4'-P-C4' energy: -29.997 flat angles P-C4'-P energy: -21.569 tors. eta vs tors. theta energy: -44.722 Dist. restrs. and SS energy: 2.730 (S_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: 52 Temperature: 1.150000 Total energy: -487.643763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.643763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.974423 (E_RNA) where: Base-Base interactions energy: -357.361 where: short stacking energy: -132.986 Base-Backbone interact. energy: -0.038 local terms energy: -131.575524 where: bonds (distance) C4'-P energy: -29.741 bonds (distance) P-C4' energy: -23.342 flat angles C4'-P-C4' energy: -24.666 flat angles P-C4'-P energy: -17.527 tors. eta vs tors. theta energy: -36.301 Dist. restrs. and SS energy: 1.331 (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: 2 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -509.956292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.956292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.091821 (E_RNA) where: Base-Base interactions energy: -382.918 where: short stacking energy: -139.278 Base-Backbone interact. energy: -0.503 local terms energy: -128.670764 where: bonds (distance) C4'-P energy: -17.119 bonds (distance) P-C4' energy: -17.572 flat angles C4'-P-C4' energy: -25.229 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: -44.943 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: 8, replica: 6 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -489.551605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.551605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.926407 (E_RNA) where: Base-Base interactions energy: -373.021 where: short stacking energy: -140.526 Base-Backbone interact. energy: 0.042 local terms energy: -119.947374 where: bonds (distance) C4'-P energy: -14.327 bonds (distance) P-C4' energy: -28.318 flat angles C4'-P-C4' energy: -23.954 flat angles P-C4'-P energy: -16.456 tors. eta vs tors. theta energy: -36.892 Dist. restrs. and SS energy: 3.375 (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: 8 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -502.546409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.546409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.922782 (E_RNA) where: Base-Base interactions energy: -366.553 where: short stacking energy: -132.828 Base-Backbone interact. energy: 0.599 local terms energy: -137.968255 where: bonds (distance) C4'-P energy: -19.092 bonds (distance) P-C4' energy: -23.999 flat angles C4'-P-C4' energy: -34.536 flat angles P-C4'-P energy: -24.381 tors. eta vs tors. theta energy: -35.960 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: 10, replica: 4 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -347.216493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.216493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.739687 (E_RNA) where: Base-Base interactions energy: -263.333 where: short stacking energy: -90.221 Base-Backbone interact. energy: -0.641 local terms energy: -100.765547 where: bonds (distance) C4'-P energy: -20.791 bonds (distance) P-C4' energy: -20.908 flat angles C4'-P-C4' energy: -25.400 flat angles P-C4'-P energy: -9.671 tors. eta vs tors. theta energy: -23.996 Dist. restrs. and SS energy: 17.523 (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: 9 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -598.854977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.854977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.220866 (E_RNA) where: Base-Base interactions energy: -435.448 where: short stacking energy: -166.695 Base-Backbone interact. energy: 0.001 local terms energy: -163.774097 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -31.546 flat angles C4'-P-C4' energy: -29.746 flat angles P-C4'-P energy: -27.755 tors. eta vs tors. theta energy: -51.729 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -586.408169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.408169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.914459 (E_RNA) where: Base-Base interactions energy: -426.650 where: short stacking energy: -166.640 Base-Backbone interact. energy: -0.122 local terms energy: -160.142073 where: bonds (distance) C4'-P energy: -24.547 bonds (distance) P-C4' energy: -26.208 flat angles C4'-P-C4' energy: -33.549 flat angles P-C4'-P energy: -26.473 tors. eta vs tors. theta energy: -49.365 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -540.231536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.231536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.865361 (E_RNA) where: Base-Base interactions energy: -397.824 where: short stacking energy: -141.770 Base-Backbone interact. energy: 2.608 local terms energy: -149.649573 where: bonds (distance) C4'-P energy: -25.434 bonds (distance) P-C4' energy: -29.140 flat angles C4'-P-C4' energy: -34.132 flat angles P-C4'-P energy: -21.328 tors. eta vs tors. theta energy: -39.616 Dist. restrs. and SS energy: 4.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -548.043901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.043901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.347676 (E_RNA) where: Base-Base interactions energy: -404.257 where: short stacking energy: -150.958 Base-Backbone interact. energy: -0.023 local terms energy: -147.067800 where: bonds (distance) C4'-P energy: -25.238 bonds (distance) P-C4' energy: -27.083 flat angles C4'-P-C4' energy: -30.420 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -45.063 Dist. restrs. and SS energy: 3.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -520.089986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.089986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.105558 (E_RNA) where: Base-Base interactions energy: -386.579 where: short stacking energy: -141.481 Base-Backbone interact. energy: 1.084 local terms energy: -136.610465 where: bonds (distance) C4'-P energy: -20.924 bonds (distance) P-C4' energy: -24.570 flat angles C4'-P-C4' energy: -31.233 flat angles P-C4'-P energy: -20.706 tors. eta vs tors. theta energy: -39.179 Dist. restrs. and SS energy: 2.016 (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: 2 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -519.434362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.434362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.703257 (E_RNA) where: Base-Base interactions energy: -380.971 where: short stacking energy: -139.810 Base-Backbone interact. energy: -0.300 local terms energy: -138.431716 where: bonds (distance) C4'-P energy: -27.732 bonds (distance) P-C4' energy: -26.782 flat angles C4'-P-C4' energy: -21.426 flat angles P-C4'-P energy: -21.619 tors. eta vs tors. theta energy: -40.873 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -471.191151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.191151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.271574 (E_RNA) where: Base-Base interactions energy: -337.633 where: short stacking energy: -119.344 Base-Backbone interact. energy: -0.041 local terms energy: -138.596790 where: bonds (distance) C4'-P energy: -30.336 bonds (distance) P-C4' energy: -33.247 flat angles C4'-P-C4' energy: -24.583 flat angles P-C4'-P energy: -12.183 tors. eta vs tors. theta energy: -38.248 Dist. restrs. and SS energy: 5.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -467.180946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.180946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.562921 (E_RNA) where: Base-Base interactions energy: -350.320 where: short stacking energy: -127.604 Base-Backbone interact. energy: -0.526 local terms energy: -117.717045 where: bonds (distance) C4'-P energy: -21.406 bonds (distance) P-C4' energy: -20.160 flat angles C4'-P-C4' energy: -23.693 flat angles P-C4'-P energy: -20.114 tors. eta vs tors. theta energy: -32.344 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: 9, replica: 8 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -495.068841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.068841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.521783 (E_RNA) where: Base-Base interactions energy: -370.995 where: short stacking energy: -134.790 Base-Backbone interact. energy: 0.370 local terms energy: -124.897109 where: bonds (distance) C4'-P energy: -22.980 bonds (distance) P-C4' energy: -22.052 flat angles C4'-P-C4' energy: -24.314 flat angles P-C4'-P energy: -17.121 tors. eta vs tors. theta energy: -38.429 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -365.807890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.807890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.782738 (E_RNA) where: Base-Base interactions energy: -274.283 where: short stacking energy: -98.863 Base-Backbone interact. energy: 1.095 local terms energy: -104.594444 where: bonds (distance) C4'-P energy: -21.769 bonds (distance) P-C4' energy: -22.240 flat angles C4'-P-C4' energy: -19.034 flat angles P-C4'-P energy: -16.525 tors. eta vs tors. theta energy: -25.027 Dist. restrs. and SS energy: 11.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -595.011174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.011174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.250678 (E_RNA) where: Base-Base interactions energy: -432.003 where: short stacking energy: -169.310 Base-Backbone interact. energy: -0.001 local terms energy: -163.246537 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -33.436 flat angles C4'-P-C4' energy: -28.785 flat angles P-C4'-P energy: -24.848 tors. eta vs tors. theta energy: -50.745 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -591.858574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.858574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.140238 (E_RNA) where: Base-Base interactions energy: -429.309 where: short stacking energy: -161.161 Base-Backbone interact. energy: -0.001 local terms energy: -162.829470 where: bonds (distance) C4'-P energy: -29.501 bonds (distance) P-C4' energy: -27.828 flat angles C4'-P-C4' energy: -29.887 flat angles P-C4'-P energy: -25.310 tors. eta vs tors. theta energy: -50.303 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: 54 Temperature: 1.000000 Total energy: -549.664843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.664843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.797587 (E_RNA) where: Base-Base interactions energy: -404.374 where: short stacking energy: -151.747 Base-Backbone interact. energy: -0.179 local terms energy: -149.244266 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -28.753 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -44.208 Dist. restrs. and SS energy: 4.133 (S_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: 54 Temperature: 1.050000 Total energy: -551.919801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.919801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.485437 (E_RNA) where: Base-Base interactions energy: -395.548 where: short stacking energy: -141.594 Base-Backbone interact. energy: -0.991 local terms energy: -155.946975 where: bonds (distance) C4'-P energy: -28.049 bonds (distance) P-C4' energy: -32.675 flat angles C4'-P-C4' energy: -31.979 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: -41.407 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: 5, replica: 2 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -532.726871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.726871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.046233 (E_RNA) where: Base-Base interactions energy: -389.715 where: short stacking energy: -143.187 Base-Backbone interact. energy: -0.667 local terms energy: -142.664628 where: bonds (distance) C4'-P energy: -27.164 bonds (distance) P-C4' energy: -22.166 flat angles C4'-P-C4' energy: -26.518 flat angles P-C4'-P energy: -24.483 tors. eta vs tors. theta energy: -42.333 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -512.150469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.150469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.755700 (E_RNA) where: Base-Base interactions energy: -373.841 where: short stacking energy: -138.322 Base-Backbone interact. energy: 1.934 local terms energy: -140.849171 where: bonds (distance) C4'-P energy: -17.043 bonds (distance) P-C4' energy: -24.655 flat angles C4'-P-C4' energy: -32.940 flat angles P-C4'-P energy: -25.718 tors. eta vs tors. theta energy: -40.493 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -500.779845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.779845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.459761 (E_RNA) where: Base-Base interactions energy: -370.059 where: short stacking energy: -127.659 Base-Backbone interact. energy: -0.298 local terms energy: -134.102700 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -22.939 flat angles C4'-P-C4' energy: -28.412 flat angles P-C4'-P energy: -22.508 tors. eta vs tors. theta energy: -36.258 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: 8, replica: 10 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -468.492623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.492623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.523556 (E_RNA) where: Base-Base interactions energy: -349.809 where: short stacking energy: -134.308 Base-Backbone interact. energy: 0.594 local terms energy: -121.309335 where: bonds (distance) C4'-P energy: -14.366 bonds (distance) P-C4' energy: -25.450 flat angles C4'-P-C4' energy: -20.943 flat angles P-C4'-P energy: -20.011 tors. eta vs tors. theta energy: -40.539 Dist. restrs. and SS energy: 2.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -480.036327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.036327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.532036 (E_RNA) where: Base-Base interactions energy: -361.544 where: short stacking energy: -129.237 Base-Backbone interact. energy: -0.617 local terms energy: -121.371792 where: bonds (distance) C4'-P energy: -17.421 bonds (distance) P-C4' energy: -29.247 flat angles C4'-P-C4' energy: -23.416 flat angles P-C4'-P energy: -15.009 tors. eta vs tors. theta energy: -36.279 Dist. restrs. and SS energy: 3.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -360.696504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.696504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.844963 (E_RNA) where: Base-Base interactions energy: -268.930 where: short stacking energy: -93.938 Base-Backbone interact. energy: 1.843 local terms energy: -107.757232 where: bonds (distance) C4'-P energy: -29.746 bonds (distance) P-C4' energy: -14.701 flat angles C4'-P-C4' energy: -22.690 flat angles P-C4'-P energy: -14.850 tors. eta vs tors. theta energy: -25.771 Dist. restrs. and SS energy: 14.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -591.105931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.105931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.547567 (E_RNA) where: Base-Base interactions energy: -428.306 where: short stacking energy: -168.535 Base-Backbone interact. energy: -0.005 local terms energy: -163.237059 where: bonds (distance) C4'-P energy: -27.870 bonds (distance) P-C4' energy: -28.892 flat angles C4'-P-C4' energy: -34.567 flat angles P-C4'-P energy: -21.589 tors. eta vs tors. theta energy: -50.318 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: 9 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -589.300488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.300488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.600800 (E_RNA) where: Base-Base interactions energy: -428.599 where: short stacking energy: -163.351 Base-Backbone interact. energy: -0.008 local terms energy: -160.994474 where: bonds (distance) C4'-P energy: -27.700 bonds (distance) P-C4' energy: -25.156 flat angles C4'-P-C4' energy: -32.453 flat angles P-C4'-P energy: -24.086 tors. eta vs tors. theta energy: -51.600 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: 3 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -546.453454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.453454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.540472 (E_RNA) where: Base-Base interactions energy: -408.637 where: short stacking energy: -151.217 Base-Backbone interact. energy: -0.189 local terms energy: -141.714558 where: bonds (distance) C4'-P energy: -18.904 bonds (distance) P-C4' energy: -26.802 flat angles C4'-P-C4' energy: -28.647 flat angles P-C4'-P energy: -23.313 tors. eta vs tors. theta energy: -44.048 Dist. restrs. and SS energy: 4.087 (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: 7 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -539.653563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.653563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.071358 (E_RNA) where: Base-Base interactions energy: -382.982 where: short stacking energy: -144.975 Base-Backbone interact. energy: -0.654 local terms energy: -158.434701 where: bonds (distance) C4'-P energy: -30.673 bonds (distance) P-C4' energy: -25.665 flat angles C4'-P-C4' energy: -29.388 flat angles P-C4'-P energy: -28.453 tors. eta vs tors. theta energy: -44.256 Dist. restrs. and SS energy: 2.418 (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: 55 Temperature: 1.100000 Total energy: -529.099491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.099491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.420259 (E_RNA) where: Base-Base interactions energy: -391.576 where: short stacking energy: -145.314 Base-Backbone interact. energy: -0.587 local terms energy: -137.257340 where: bonds (distance) C4'-P energy: -20.923 bonds (distance) P-C4' energy: -29.847 flat angles C4'-P-C4' energy: -25.199 flat angles P-C4'-P energy: -19.036 tors. eta vs tors. theta energy: -42.253 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -514.621189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.621189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.879039 (E_RNA) where: Base-Base interactions energy: -384.521 where: short stacking energy: -140.657 Base-Backbone interact. energy: -1.577 local terms energy: -129.781293 where: bonds (distance) C4'-P energy: -20.610 bonds (distance) P-C4' energy: -24.342 flat angles C4'-P-C4' energy: -26.772 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: -36.597 Dist. restrs. and SS energy: 1.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -514.722499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.722499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.913556 (E_RNA) where: Base-Base interactions energy: -380.540 where: short stacking energy: -139.168 Base-Backbone interact. energy: 1.234 local terms energy: -140.731792 where: bonds (distance) C4'-P energy: -27.744 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -22.315 flat angles P-C4'-P energy: -24.955 tors. eta vs tors. theta energy: -39.772 Dist. restrs. and SS energy: 5.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -479.304766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.304766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.383628 (E_RNA) where: Base-Base interactions energy: -359.423 where: short stacking energy: -133.368 Base-Backbone interact. energy: 2.810 local terms energy: -126.770220 where: bonds (distance) C4'-P energy: -17.731 bonds (distance) P-C4' energy: -21.829 flat angles C4'-P-C4' energy: -29.879 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -36.375 Dist. restrs. and SS energy: 4.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -476.957821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.957821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.421590 (E_RNA) where: Base-Base interactions energy: -369.899 where: short stacking energy: -134.408 Base-Backbone interact. energy: 1.378 local terms energy: -109.900714 where: bonds (distance) C4'-P energy: -10.178 bonds (distance) P-C4' energy: -19.521 flat angles C4'-P-C4' energy: -27.034 flat angles P-C4'-P energy: -14.344 tors. eta vs tors. theta energy: -38.823 Dist. restrs. and SS energy: 1.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -451.988347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.988347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.273520 (E_RNA) where: Base-Base interactions energy: -332.603 where: short stacking energy: -121.245 Base-Backbone interact. energy: -1.231 local terms energy: -129.440172 where: bonds (distance) C4'-P energy: -27.500 bonds (distance) P-C4' energy: -21.397 flat angles C4'-P-C4' energy: -26.055 flat angles P-C4'-P energy: -21.173 tors. eta vs tors. theta energy: -33.315 Dist. restrs. and SS energy: 11.285 (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: 5 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -595.455195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.455195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.793914 (E_RNA) where: Base-Base interactions energy: -432.705 where: short stacking energy: -169.908 Base-Backbone interact. energy: -0.002 local terms energy: -163.086765 where: bonds (distance) C4'-P energy: -26.969 bonds (distance) P-C4' energy: -30.664 flat angles C4'-P-C4' energy: -29.248 flat angles P-C4'-P energy: -24.541 tors. eta vs tors. theta energy: -51.664 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: 9 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -588.001341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.001341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.148646 (E_RNA) where: Base-Base interactions energy: -419.497 where: short stacking energy: -161.519 Base-Backbone interact. energy: -0.027 local terms energy: -168.625247 where: bonds (distance) C4'-P energy: -29.671 bonds (distance) P-C4' energy: -30.086 flat angles C4'-P-C4' energy: -32.325 flat angles P-C4'-P energy: -25.726 tors. eta vs tors. theta energy: -50.817 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: 3 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -544.618377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.618377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.296216 (E_RNA) where: Base-Base interactions energy: -405.361 where: short stacking energy: -149.803 Base-Backbone interact. energy: 0.521 local terms energy: -143.456387 where: bonds (distance) C4'-P energy: -24.576 bonds (distance) P-C4' energy: -26.843 flat angles C4'-P-C4' energy: -28.124 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -42.029 Dist. restrs. and SS energy: 3.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -535.737007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.737007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.111196 (E_RNA) where: Base-Base interactions energy: -397.784 where: short stacking energy: -146.772 Base-Backbone interact. energy: 0.628 local terms energy: -138.955110 where: bonds (distance) C4'-P energy: -27.534 bonds (distance) P-C4' energy: -21.674 flat angles C4'-P-C4' energy: -28.958 flat angles P-C4'-P energy: -21.674 tors. eta vs tors. theta energy: -39.116 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: 1 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -516.392108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.392108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.701657 (E_RNA) where: Base-Base interactions energy: -373.367 where: short stacking energy: -139.225 Base-Backbone interact. energy: -1.045 local terms energy: -145.289895 where: bonds (distance) C4'-P energy: -27.293 bonds (distance) P-C4' energy: -23.786 flat angles C4'-P-C4' energy: -32.774 flat angles P-C4'-P energy: -20.304 tors. eta vs tors. theta energy: -41.133 Dist. restrs. and SS energy: 3.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -530.126036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.126036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.774521 (E_RNA) where: Base-Base interactions energy: -393.312 where: short stacking energy: -149.436 Base-Backbone interact. energy: -0.551 local terms energy: -136.911574 where: bonds (distance) C4'-P energy: -29.873 bonds (distance) P-C4' energy: -19.422 flat angles C4'-P-C4' energy: -28.771 flat angles P-C4'-P energy: -16.129 tors. eta vs tors. theta energy: -42.717 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -519.714037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.714037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.098879 (E_RNA) where: Base-Base interactions energy: -392.832 where: short stacking energy: -147.089 Base-Backbone interact. energy: 1.578 local terms energy: -128.844127 where: bonds (distance) C4'-P energy: -20.052 bonds (distance) P-C4' energy: -21.746 flat angles C4'-P-C4' energy: -27.429 flat angles P-C4'-P energy: -19.001 tors. eta vs tors. theta energy: -40.616 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -485.988304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.988304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.680343 (E_RNA) where: Base-Base interactions energy: -350.567 where: short stacking energy: -125.617 Base-Backbone interact. energy: -1.102 local terms energy: -140.011054 where: bonds (distance) C4'-P energy: -23.996 bonds (distance) P-C4' energy: -26.617 flat angles C4'-P-C4' energy: -29.868 flat angles P-C4'-P energy: -20.304 tors. eta vs tors. theta energy: -39.227 Dist. restrs. and SS energy: 5.692 (S_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: 56 Temperature: 1.300000 Total energy: -448.297696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.297696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.225583 (E_RNA) where: Base-Base interactions energy: -336.127 where: short stacking energy: -129.618 Base-Backbone interact. energy: 0.030 local terms energy: -123.128014 where: bonds (distance) C4'-P energy: -22.571 bonds (distance) P-C4' energy: -23.882 flat angles C4'-P-C4' energy: -25.172 flat angles P-C4'-P energy: -15.396 tors. eta vs tors. theta energy: -36.107 Dist. restrs. and SS energy: 10.928 (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: 10 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -441.712779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.712779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.434103 (E_RNA) where: Base-Base interactions energy: -320.397 where: short stacking energy: -124.265 Base-Backbone interact. energy: -1.389 local terms energy: -125.649004 where: bonds (distance) C4'-P energy: -18.688 bonds (distance) P-C4' energy: -21.591 flat angles C4'-P-C4' energy: -30.807 flat angles P-C4'-P energy: -16.292 tors. eta vs tors. theta energy: -38.272 Dist. restrs. and SS energy: 5.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -597.683444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.683444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.246104 (E_RNA) where: Base-Base interactions energy: -433.375 where: short stacking energy: -171.146 Base-Backbone interact. energy: -0.010 local terms energy: -164.861153 where: bonds (distance) C4'-P energy: -24.352 bonds (distance) P-C4' energy: -31.818 flat angles C4'-P-C4' energy: -32.445 flat angles P-C4'-P energy: -24.741 tors. eta vs tors. theta energy: -51.505 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -587.837922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.837922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.043481 (E_RNA) where: Base-Base interactions energy: -426.167 where: short stacking energy: -162.548 Base-Backbone interact. energy: -0.020 local terms energy: -161.856793 where: bonds (distance) C4'-P energy: -27.319 bonds (distance) P-C4' energy: -27.961 flat angles C4'-P-C4' energy: -28.687 flat angles P-C4'-P energy: -26.304 tors. eta vs tors. theta energy: -51.586 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -555.726124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.726124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.604052 (E_RNA) where: Base-Base interactions energy: -404.373 where: short stacking energy: -160.355 Base-Backbone interact. energy: -0.401 local terms energy: -153.829652 where: bonds (distance) C4'-P energy: -28.831 bonds (distance) P-C4' energy: -27.030 flat angles C4'-P-C4' energy: -28.686 flat angles P-C4'-P energy: -26.582 tors. eta vs tors. theta energy: -42.700 Dist. restrs. and SS energy: 2.878 (S_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: 57 Temperature: 1.050000 Total energy: -517.196742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.196742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.905078 (E_RNA) where: Base-Base interactions energy: -383.501 where: short stacking energy: -136.772 Base-Backbone interact. energy: -0.317 local terms energy: -136.086747 where: bonds (distance) C4'-P energy: -21.521 bonds (distance) P-C4' energy: -29.081 flat angles C4'-P-C4' energy: -25.706 flat angles P-C4'-P energy: -21.831 tors. eta vs tors. theta energy: -37.948 Dist. restrs. and SS energy: 2.708 (S_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: 57 Temperature: 1.100000 Total energy: -528.892863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.892863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.511541 (E_RNA) where: Base-Base interactions energy: -382.050 where: short stacking energy: -137.047 Base-Backbone interact. energy: 0.855 local terms energy: -148.317386 where: bonds (distance) C4'-P energy: -30.715 bonds (distance) P-C4' energy: -22.729 flat angles C4'-P-C4' energy: -32.449 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: -37.717 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: 2 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -541.486964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.486964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.975643 (E_RNA) where: Base-Base interactions energy: -403.319 where: short stacking energy: -153.694 Base-Backbone interact. energy: -0.944 local terms energy: -137.712301 where: bonds (distance) C4'-P energy: -24.012 bonds (distance) P-C4' energy: -26.217 flat angles C4'-P-C4' energy: -27.129 flat angles P-C4'-P energy: -18.006 tors. eta vs tors. theta energy: -42.348 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -528.691860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.691860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.527387 (E_RNA) where: Base-Base interactions energy: -382.047 where: short stacking energy: -138.789 Base-Backbone interact. energy: -0.346 local terms energy: -147.134546 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -27.637 flat angles C4'-P-C4' energy: -31.413 flat angles P-C4'-P energy: -21.474 tors. eta vs tors. theta energy: -41.186 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -497.338917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.338917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.415586 (E_RNA) where: Base-Base interactions energy: -369.429 where: short stacking energy: -133.269 Base-Backbone interact. energy: 3.535 local terms energy: -135.521586 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -17.560 flat angles C4'-P-C4' energy: -29.965 flat angles P-C4'-P energy: -20.271 tors. eta vs tors. theta energy: -41.126 Dist. restrs. and SS energy: 4.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -436.755435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.755435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.800165 (E_RNA) where: Base-Base interactions energy: -329.166 where: short stacking energy: -114.419 Base-Backbone interact. energy: 0.992 local terms energy: -112.626318 where: bonds (distance) C4'-P energy: -22.771 bonds (distance) P-C4' energy: -23.657 flat angles C4'-P-C4' energy: -26.781 flat angles P-C4'-P energy: -10.764 tors. eta vs tors. theta energy: -28.653 Dist. restrs. and SS energy: 4.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -462.769963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.769963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.027255 (E_RNA) where: Base-Base interactions energy: -336.349 where: short stacking energy: -120.548 Base-Backbone interact. energy: 0.878 local terms energy: -134.555810 where: bonds (distance) C4'-P energy: -21.427 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -30.075 flat angles P-C4'-P energy: -22.485 tors. eta vs tors. theta energy: -36.463 Dist. restrs. and SS energy: 7.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -600.228422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.228422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.548047 (E_RNA) where: Base-Base interactions energy: -436.145 where: short stacking energy: -167.511 Base-Backbone interact. energy: -0.001 local terms energy: -164.402259 where: bonds (distance) C4'-P energy: -26.128 bonds (distance) P-C4' energy: -30.545 flat angles C4'-P-C4' energy: -32.169 flat angles P-C4'-P energy: -26.134 tors. eta vs tors. theta energy: -49.426 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -584.219196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.219196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.525025 (E_RNA) where: Base-Base interactions energy: -415.666 where: short stacking energy: -161.422 Base-Backbone interact. energy: -0.000 local terms energy: -168.858730 where: bonds (distance) C4'-P energy: -30.364 bonds (distance) P-C4' energy: -29.629 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -28.120 tors. eta vs tors. theta energy: -49.265 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: 1 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -531.026567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.026567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.026559 (E_RNA) where: Base-Base interactions energy: -378.616 where: short stacking energy: -139.818 Base-Backbone interact. energy: -0.138 local terms energy: -153.272893 where: bonds (distance) C4'-P energy: -30.638 bonds (distance) P-C4' energy: -28.961 flat angles C4'-P-C4' energy: -32.538 flat angles P-C4'-P energy: -24.270 tors. eta vs tors. theta energy: -36.865 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: 4, replica: 3 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -534.992123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.992123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.306923 (E_RNA) where: Base-Base interactions energy: -395.001 where: short stacking energy: -143.211 Base-Backbone interact. energy: 0.177 local terms energy: -140.482261 where: bonds (distance) C4'-P energy: -22.054 bonds (distance) P-C4' energy: -22.263 flat angles C4'-P-C4' energy: -27.921 flat angles P-C4'-P energy: -23.240 tors. eta vs tors. theta energy: -45.005 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -540.771754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.771754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.049385 (E_RNA) where: Base-Base interactions energy: -397.172 where: short stacking energy: -150.871 Base-Backbone interact. energy: 1.162 local terms energy: -145.039653 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -26.606 flat angles C4'-P-C4' energy: -27.065 flat angles P-C4'-P energy: -21.226 tors. eta vs tors. theta energy: -43.104 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -519.290275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.290275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.687794 (E_RNA) where: Base-Base interactions energy: -380.736 where: short stacking energy: -137.947 Base-Backbone interact. energy: 1.268 local terms energy: -140.220001 where: bonds (distance) C4'-P energy: -27.897 bonds (distance) P-C4' energy: -22.607 flat angles C4'-P-C4' energy: -29.008 flat angles P-C4'-P energy: -22.918 tors. eta vs tors. theta energy: -37.789 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -500.169855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.169855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.794508 (E_RNA) where: Base-Base interactions energy: -363.409 where: short stacking energy: -130.927 Base-Backbone interact. energy: -0.330 local terms energy: -137.055822 where: bonds (distance) C4'-P energy: -25.101 bonds (distance) P-C4' energy: -25.941 flat angles C4'-P-C4' energy: -26.320 flat angles P-C4'-P energy: -19.623 tors. eta vs tors. theta energy: -40.072 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -503.342983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.342983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.429441 (E_RNA) where: Base-Base interactions energy: -379.315 where: short stacking energy: -138.972 Base-Backbone interact. energy: -1.313 local terms energy: -125.801895 where: bonds (distance) C4'-P energy: -17.372 bonds (distance) P-C4' energy: -21.882 flat angles C4'-P-C4' energy: -30.930 flat angles P-C4'-P energy: -16.708 tors. eta vs tors. theta energy: -38.910 Dist. restrs. and SS energy: 3.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -457.842854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.842854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.613988 (E_RNA) where: Base-Base interactions energy: -326.385 where: short stacking energy: -117.143 Base-Backbone interact. energy: -0.068 local terms energy: -140.161060 where: bonds (distance) C4'-P energy: -31.823 bonds (distance) P-C4' energy: -24.983 flat angles C4'-P-C4' energy: -33.694 flat angles P-C4'-P energy: -10.495 tors. eta vs tors. theta energy: -39.166 Dist. restrs. and SS energy: 8.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -447.744598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.744598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.027007 (E_RNA) where: Base-Base interactions energy: -329.779 where: short stacking energy: -124.395 Base-Backbone interact. energy: -0.243 local terms energy: -125.004482 where: bonds (distance) C4'-P energy: -25.595 bonds (distance) P-C4' energy: -23.742 flat angles C4'-P-C4' energy: -24.927 flat angles P-C4'-P energy: -19.387 tors. eta vs tors. theta energy: -31.353 Dist. restrs. and SS energy: 7.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -591.476985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.476985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.671543 (E_RNA) where: Base-Base interactions energy: -425.367 where: short stacking energy: -166.844 Base-Backbone interact. energy: -0.157 local terms energy: -166.147434 where: bonds (distance) C4'-P energy: -28.500 bonds (distance) P-C4' energy: -26.791 flat angles C4'-P-C4' energy: -33.911 flat angles P-C4'-P energy: -26.146 tors. eta vs tors. theta energy: -50.800 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: 9 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -580.855073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.855073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.046947 (E_RNA) where: Base-Base interactions energy: -433.297 where: short stacking energy: -163.293 Base-Backbone interact. energy: -0.023 local terms energy: -147.727254 where: bonds (distance) C4'-P energy: -24.528 bonds (distance) P-C4' energy: -25.355 flat angles C4'-P-C4' energy: -24.924 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -51.297 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: 1 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -528.634566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.634566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.574527 (E_RNA) where: Base-Base interactions energy: -390.034 where: short stacking energy: -146.724 Base-Backbone interact. energy: -0.577 local terms energy: -139.964320 where: bonds (distance) C4'-P energy: -29.030 bonds (distance) P-C4' energy: -28.758 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -14.820 tors. eta vs tors. theta energy: -37.875 Dist. restrs. and SS energy: 1.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -545.421323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.421323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.894830 (E_RNA) where: Base-Base interactions energy: -398.770 where: short stacking energy: -149.026 Base-Backbone interact. energy: -0.846 local terms energy: -146.279117 where: bonds (distance) C4'-P energy: -28.228 bonds (distance) P-C4' energy: -28.698 flat angles C4'-P-C4' energy: -24.378 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -44.231 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -525.230841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.230841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.585397 (E_RNA) where: Base-Base interactions energy: -385.135 where: short stacking energy: -141.941 Base-Backbone interact. energy: -0.174 local terms energy: -140.276306 where: bonds (distance) C4'-P energy: -26.030 bonds (distance) P-C4' energy: -25.511 flat angles C4'-P-C4' energy: -30.199 flat angles P-C4'-P energy: -15.362 tors. eta vs tors. theta energy: -43.175 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: 8 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -499.803420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.803420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.502518 (E_RNA) where: Base-Base interactions energy: -371.053 where: short stacking energy: -136.289 Base-Backbone interact. energy: -0.229 local terms energy: -131.221279 where: bonds (distance) C4'-P energy: -12.679 bonds (distance) P-C4' energy: -25.091 flat angles C4'-P-C4' energy: -31.353 flat angles P-C4'-P energy: -20.100 tors. eta vs tors. theta energy: -41.998 Dist. restrs. and SS energy: 2.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -514.773436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.773436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.906950 (E_RNA) where: Base-Base interactions energy: -383.259 where: short stacking energy: -136.171 Base-Backbone interact. energy: -0.244 local terms energy: -132.404463 where: bonds (distance) C4'-P energy: -21.535 bonds (distance) P-C4' energy: -28.837 flat angles C4'-P-C4' energy: -24.635 flat angles P-C4'-P energy: -19.109 tors. eta vs tors. theta energy: -38.289 Dist. restrs. and SS energy: 1.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -503.370601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.370601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.469424 (E_RNA) where: Base-Base interactions energy: -377.347 where: short stacking energy: -145.496 Base-Backbone interact. energy: -0.438 local terms energy: -132.877287 where: bonds (distance) C4'-P energy: -28.512 bonds (distance) P-C4' energy: -17.983 flat angles C4'-P-C4' energy: -31.974 flat angles P-C4'-P energy: -19.596 tors. eta vs tors. theta energy: -34.813 Dist. restrs. and SS energy: 7.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -451.828004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.828004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.968264 (E_RNA) where: Base-Base interactions energy: -331.357 where: short stacking energy: -125.497 Base-Backbone interact. energy: -0.022 local terms energy: -122.589695 where: bonds (distance) C4'-P energy: -24.506 bonds (distance) P-C4' energy: -21.295 flat angles C4'-P-C4' energy: -26.574 flat angles P-C4'-P energy: -14.512 tors. eta vs tors. theta energy: -35.702 Dist. restrs. and SS energy: 2.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -441.681669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.681669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.595082 (E_RNA) where: Base-Base interactions energy: -315.442 where: short stacking energy: -118.837 Base-Backbone interact. energy: -0.207 local terms energy: -129.946500 where: bonds (distance) C4'-P energy: -28.160 bonds (distance) P-C4' energy: -31.121 flat angles C4'-P-C4' energy: -26.071 flat angles P-C4'-P energy: -18.167 tors. eta vs tors. theta energy: -26.427 Dist. restrs. and SS energy: 3.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -587.084930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.084930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.328817 (E_RNA) where: Base-Base interactions energy: -422.488 where: short stacking energy: -158.455 Base-Backbone interact. energy: -0.003 local terms energy: -164.838059 where: bonds (distance) C4'-P energy: -26.718 bonds (distance) P-C4' energy: -29.985 flat angles C4'-P-C4' energy: -30.983 flat angles P-C4'-P energy: -26.023 tors. eta vs tors. theta energy: -51.128 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -594.957302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.957302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.260421 (E_RNA) where: Base-Base interactions energy: -430.603 where: short stacking energy: -165.121 Base-Backbone interact. energy: -0.000 local terms energy: -164.657196 where: bonds (distance) C4'-P energy: -26.886 bonds (distance) P-C4' energy: -28.150 flat angles C4'-P-C4' energy: -33.164 flat angles P-C4'-P energy: -27.803 tors. eta vs tors. theta energy: -48.654 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: 2 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -554.132302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.132302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.472155 (E_RNA) where: Base-Base interactions energy: -411.038 where: short stacking energy: -154.333 Base-Backbone interact. energy: -1.103 local terms energy: -142.331392 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -28.557 flat angles P-C4'-P energy: -17.458 tors. eta vs tors. theta energy: -45.155 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -514.226020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.226020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.695405 (E_RNA) where: Base-Base interactions energy: -379.855 where: short stacking energy: -134.836 Base-Backbone interact. energy: 1.091 local terms energy: -136.931242 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -21.420 flat angles C4'-P-C4' energy: -30.003 flat angles P-C4'-P energy: -22.400 tors. eta vs tors. theta energy: -38.131 Dist. restrs. and SS energy: 1.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -545.128770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.128770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.543596 (E_RNA) where: Base-Base interactions energy: -410.397 where: short stacking energy: -155.402 Base-Backbone interact. energy: -1.056 local terms energy: -134.090410 where: bonds (distance) C4'-P energy: -24.157 bonds (distance) P-C4' energy: -21.174 flat angles C4'-P-C4' energy: -23.950 flat angles P-C4'-P energy: -18.562 tors. eta vs tors. theta energy: -46.247 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: 8 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -506.459180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.459180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.260000 (E_RNA) where: Base-Base interactions energy: -369.719 where: short stacking energy: -131.861 Base-Backbone interact. energy: -0.528 local terms energy: -138.012433 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -27.465 flat angles C4'-P-C4' energy: -29.245 flat angles P-C4'-P energy: -18.334 tors. eta vs tors. theta energy: -38.913 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: 7, replica: 6 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -506.031319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.031319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.846288 (E_RNA) where: Base-Base interactions energy: -390.277 where: short stacking energy: -145.265 Base-Backbone interact. energy: 6.198 local terms energy: -128.707743 where: bonds (distance) C4'-P energy: -25.587 bonds (distance) P-C4' energy: -19.164 flat angles C4'-P-C4' energy: -24.641 flat angles P-C4'-P energy: -19.199 tors. eta vs tors. theta energy: -40.116 Dist. restrs. and SS energy: 5.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.941 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -512.076351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.076351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.144797 (E_RNA) where: Base-Base interactions energy: -370.441 where: short stacking energy: -140.495 Base-Backbone interact. energy: -0.357 local terms energy: -142.346843 where: bonds (distance) C4'-P energy: -16.295 bonds (distance) P-C4' energy: -28.583 flat angles C4'-P-C4' energy: -32.793 flat angles P-C4'-P energy: -20.884 tors. eta vs tors. theta energy: -43.793 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -454.977248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.977248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.258816 (E_RNA) where: Base-Base interactions energy: -329.169 where: short stacking energy: -123.401 Base-Backbone interact. energy: -0.533 local terms energy: -130.556935 where: bonds (distance) C4'-P energy: -20.815 bonds (distance) P-C4' energy: -26.936 flat angles C4'-P-C4' energy: -29.788 flat angles P-C4'-P energy: -18.832 tors. eta vs tors. theta energy: -34.187 Dist. restrs. and SS energy: 5.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -447.569637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.569637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.144450 (E_RNA) where: Base-Base interactions energy: -329.628 where: short stacking energy: -120.256 Base-Backbone interact. energy: 2.508 local terms energy: -124.024127 where: bonds (distance) C4'-P energy: -20.651 bonds (distance) P-C4' energy: -23.260 flat angles C4'-P-C4' energy: -25.041 flat angles P-C4'-P energy: -19.663 tors. eta vs tors. theta energy: -35.409 Dist. restrs. and SS energy: 3.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -597.163454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.163454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.392362 (E_RNA) where: Base-Base interactions energy: -433.877 where: short stacking energy: -169.589 Base-Backbone interact. energy: -0.004 local terms energy: -163.510602 where: bonds (distance) C4'-P energy: -28.919 bonds (distance) P-C4' energy: -28.701 flat angles C4'-P-C4' energy: -32.320 flat angles P-C4'-P energy: -22.539 tors. eta vs tors. theta energy: -51.032 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: 61 Temperature: 0.950000 Total energy: -586.126358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.126358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.443791 (E_RNA) where: Base-Base interactions energy: -424.758 where: short stacking energy: -167.429 Base-Backbone interact. energy: -0.013 local terms energy: -161.672389 where: bonds (distance) C4'-P energy: -26.361 bonds (distance) P-C4' energy: -29.481 flat angles C4'-P-C4' energy: -33.658 flat angles P-C4'-P energy: -20.508 tors. eta vs tors. theta energy: -51.664 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: 2 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -562.578976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.578976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.731827 (E_RNA) where: Base-Base interactions energy: -415.882 where: short stacking energy: -153.489 Base-Backbone interact. energy: -0.382 local terms energy: -146.467407 where: bonds (distance) C4'-P energy: -26.118 bonds (distance) P-C4' energy: -27.507 flat angles C4'-P-C4' energy: -24.964 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -45.748 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: 1 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -517.006814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.006814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.977594 (E_RNA) where: Base-Base interactions energy: -383.315 where: short stacking energy: -138.446 Base-Backbone interact. energy: -0.804 local terms energy: -138.859022 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -29.739 flat angles C4'-P-C4' energy: -25.640 flat angles P-C4'-P energy: -20.189 tors. eta vs tors. theta energy: -41.047 Dist. restrs. and SS energy: 5.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -552.646193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.646193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.547802 (E_RNA) where: Base-Base interactions energy: -404.842 where: short stacking energy: -150.589 Base-Backbone interact. energy: -1.112 local terms energy: -147.594596 where: bonds (distance) C4'-P energy: -19.578 bonds (distance) P-C4' energy: -25.527 flat angles C4'-P-C4' energy: -31.974 flat angles P-C4'-P energy: -25.533 tors. eta vs tors. theta energy: -44.983 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -498.541012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.541012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.792598 (E_RNA) where: Base-Base interactions energy: -372.005 where: short stacking energy: -129.496 Base-Backbone interact. energy: -0.279 local terms energy: -130.427867 where: bonds (distance) C4'-P energy: -23.088 bonds (distance) P-C4' energy: -22.321 flat angles C4'-P-C4' energy: -26.587 flat angles P-C4'-P energy: -19.059 tors. eta vs tors. theta energy: -39.373 Dist. restrs. and SS energy: 3.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.919 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -498.522173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.522173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.704054 (E_RNA) where: Base-Base interactions energy: -366.086 where: short stacking energy: -131.508 Base-Backbone interact. energy: 1.064 local terms energy: -135.681604 where: bonds (distance) C4'-P energy: -19.509 bonds (distance) P-C4' energy: -27.744 flat angles C4'-P-C4' energy: -26.588 flat angles P-C4'-P energy: -24.142 tors. eta vs tors. theta energy: -37.699 Dist. restrs. and SS energy: 2.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -497.621383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.621383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.390673 (E_RNA) where: Base-Base interactions energy: -372.225 where: short stacking energy: -135.232 Base-Backbone interact. energy: -1.041 local terms energy: -125.125434 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -19.061 flat angles C4'-P-C4' energy: -29.583 flat angles P-C4'-P energy: -16.591 tors. eta vs tors. theta energy: -37.038 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -463.053709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.053709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.258692 (E_RNA) where: Base-Base interactions energy: -337.587 where: short stacking energy: -124.945 Base-Backbone interact. energy: 0.260 local terms energy: -129.932021 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -24.861 flat angles C4'-P-C4' energy: -32.996 flat angles P-C4'-P energy: -9.912 tors. eta vs tors. theta energy: -36.570 Dist. restrs. and SS energy: 4.205 (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: 10 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -444.928138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.928138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.215614 (E_RNA) where: Base-Base interactions energy: -338.145 where: short stacking energy: -113.368 Base-Backbone interact. energy: -0.045 local terms energy: -110.025591 where: bonds (distance) C4'-P energy: -18.331 bonds (distance) P-C4' energy: -23.741 flat angles C4'-P-C4' energy: -19.505 flat angles P-C4'-P energy: -14.677 tors. eta vs tors. theta energy: -33.771 Dist. restrs. and SS energy: 3.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -602.528067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.528067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.648487 (E_RNA) where: Base-Base interactions energy: -444.999 where: short stacking energy: -177.060 Base-Backbone interact. energy: -0.041 local terms energy: -157.608180 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -29.395 flat angles C4'-P-C4' energy: -30.017 flat angles P-C4'-P energy: -24.709 tors. eta vs tors. theta energy: -49.836 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -578.361633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.361633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.601487 (E_RNA) where: Base-Base interactions energy: -424.527 where: short stacking energy: -164.265 Base-Backbone interact. energy: -0.284 local terms energy: -153.790216 where: bonds (distance) C4'-P energy: -22.697 bonds (distance) P-C4' energy: -22.082 flat angles C4'-P-C4' energy: -34.989 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -50.826 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: 2 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -561.678045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.678045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.365746 (E_RNA) where: Base-Base interactions energy: -412.893 where: short stacking energy: -157.509 Base-Backbone interact. energy: -0.588 local terms energy: -148.883942 where: bonds (distance) C4'-P energy: -32.176 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -26.059 flat angles P-C4'-P energy: -20.446 tors. eta vs tors. theta energy: -43.834 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -520.365045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.365045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.103800 (E_RNA) where: Base-Base interactions energy: -384.674 where: short stacking energy: -148.164 Base-Backbone interact. energy: -0.525 local terms energy: -136.904466 where: bonds (distance) C4'-P energy: -21.346 bonds (distance) P-C4' energy: -24.959 flat angles C4'-P-C4' energy: -29.959 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -38.796 Dist. restrs. and SS energy: 1.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -544.206112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.206112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.488844 (E_RNA) where: Base-Base interactions energy: -395.804 where: short stacking energy: -145.950 Base-Backbone interact. energy: -0.360 local terms energy: -149.324957 where: bonds (distance) C4'-P energy: -18.339 bonds (distance) P-C4' energy: -29.868 flat angles C4'-P-C4' energy: -33.726 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -46.669 Dist. restrs. and SS energy: 1.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -527.387495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.387495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.986777 (E_RNA) where: Base-Base interactions energy: -389.344 where: short stacking energy: -144.718 Base-Backbone interact. energy: -0.790 local terms energy: -137.852412 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -28.935 flat angles C4'-P-C4' energy: -27.803 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -37.995 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -483.669660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.669660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.445776 (E_RNA) where: Base-Base interactions energy: -358.565 where: short stacking energy: -135.944 Base-Backbone interact. energy: -0.260 local terms energy: -127.620754 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -22.786 flat angles C4'-P-C4' energy: -27.195 flat angles P-C4'-P energy: -17.268 tors. eta vs tors. theta energy: -39.545 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: 8, replica: 7 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -498.290666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.290666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.609909 (E_RNA) where: Base-Base interactions energy: -375.741 where: short stacking energy: -140.409 Base-Backbone interact. energy: -0.630 local terms energy: -128.238098 where: bonds (distance) C4'-P energy: -18.212 bonds (distance) P-C4' energy: -25.038 flat angles C4'-P-C4' energy: -25.262 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: -39.093 Dist. restrs. and SS energy: 6.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -481.509788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.509788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.863186 (E_RNA) where: Base-Base interactions energy: -358.640 where: short stacking energy: -124.649 Base-Backbone interact. energy: -0.944 local terms energy: -123.279002 where: bonds (distance) C4'-P energy: -18.955 bonds (distance) P-C4' energy: -18.147 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -17.897 tors. eta vs tors. theta energy: -37.197 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: 10 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -437.269578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.269578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.715510 (E_RNA) where: Base-Base interactions energy: -336.363 where: short stacking energy: -117.192 Base-Backbone interact. energy: 1.070 local terms energy: -108.422239 where: bonds (distance) C4'-P energy: -17.352 bonds (distance) P-C4' energy: -17.745 flat angles C4'-P-C4' energy: -27.723 flat angles P-C4'-P energy: -12.352 tors. eta vs tors. theta energy: -33.250 Dist. restrs. and SS energy: 6.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -593.401921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.401921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.748767 (E_RNA) where: Base-Base interactions energy: -426.203 where: short stacking energy: -162.511 Base-Backbone interact. energy: -0.413 local terms energy: -167.132749 where: bonds (distance) C4'-P energy: -25.788 bonds (distance) P-C4' energy: -31.516 flat angles C4'-P-C4' energy: -33.934 flat angles P-C4'-P energy: -26.752 tors. eta vs tors. theta energy: -49.143 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -574.308479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.308479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.713613 (E_RNA) where: Base-Base interactions energy: -415.620 where: short stacking energy: -155.786 Base-Backbone interact. energy: -0.639 local terms energy: -158.453944 where: bonds (distance) C4'-P energy: -27.484 bonds (distance) P-C4' energy: -29.820 flat angles C4'-P-C4' energy: -32.479 flat angles P-C4'-P energy: -23.107 tors. eta vs tors. theta energy: -45.564 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -579.605517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.605517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.487682 (E_RNA) where: Base-Base interactions energy: -408.208 where: short stacking energy: -157.309 Base-Backbone interact. energy: -1.132 local terms energy: -171.147884 where: bonds (distance) C4'-P energy: -32.962 bonds (distance) P-C4' energy: -29.924 flat angles C4'-P-C4' energy: -37.032 flat angles P-C4'-P energy: -22.419 tors. eta vs tors. theta energy: -48.811 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: 4, replica: 3 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -556.261813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.261813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.611478 (E_RNA) where: Base-Base interactions energy: -409.369 where: short stacking energy: -146.708 Base-Backbone interact. energy: -0.835 local terms energy: -146.407857 where: bonds (distance) C4'-P energy: -29.876 bonds (distance) P-C4' energy: -28.159 flat angles C4'-P-C4' energy: -27.925 flat angles P-C4'-P energy: -17.020 tors. eta vs tors. theta energy: -43.429 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -530.192774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.192774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.678906 (E_RNA) where: Base-Base interactions energy: -385.230 where: short stacking energy: -144.392 Base-Backbone interact. energy: -0.391 local terms energy: -146.058035 where: bonds (distance) C4'-P energy: -26.217 bonds (distance) P-C4' energy: -33.310 flat angles C4'-P-C4' energy: -28.941 flat angles P-C4'-P energy: -17.933 tors. eta vs tors. theta energy: -39.657 Dist. restrs. and SS energy: 1.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -514.254290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.254290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.407228 (E_RNA) where: Base-Base interactions energy: -377.582 where: short stacking energy: -140.248 Base-Backbone interact. energy: -0.149 local terms energy: -141.676200 where: bonds (distance) C4'-P energy: -19.737 bonds (distance) P-C4' energy: -28.449 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -26.124 tors. eta vs tors. theta energy: -37.231 Dist. restrs. and SS energy: 5.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -496.381403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.381403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.890723 (E_RNA) where: Base-Base interactions energy: -379.827 where: short stacking energy: -136.955 Base-Backbone interact. energy: -1.225 local terms energy: -118.704218 where: bonds (distance) C4'-P energy: -17.960 bonds (distance) P-C4' energy: -18.715 flat angles C4'-P-C4' energy: -23.764 flat angles P-C4'-P energy: -21.675 tors. eta vs tors. theta energy: -36.591 Dist. restrs. and SS energy: 2.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.866 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -491.812570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.812570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.210697 (E_RNA) where: Base-Base interactions energy: -366.224 where: short stacking energy: -120.687 Base-Backbone interact. energy: -1.510 local terms energy: -126.477162 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -25.214 flat angles C4'-P-C4' energy: -23.296 flat angles P-C4'-P energy: -16.526 tors. eta vs tors. theta energy: -34.387 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: 9, replica: 4 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -465.232811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.232811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.947576 (E_RNA) where: Base-Base interactions energy: -335.795 where: short stacking energy: -130.321 Base-Backbone interact. energy: -0.302 local terms energy: -133.850474 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -26.830 flat angles C4'-P-C4' energy: -28.511 flat angles P-C4'-P energy: -19.234 tors. eta vs tors. theta energy: -35.907 Dist. restrs. and SS energy: 4.715 (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: 10 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -449.815544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.815544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.554121 (E_RNA) where: Base-Base interactions energy: -331.110 where: short stacking energy: -113.952 Base-Backbone interact. energy: -0.016 local terms energy: -123.427297 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -23.163 flat angles C4'-P-C4' energy: -25.466 flat angles P-C4'-P energy: -15.896 tors. eta vs tors. theta energy: -35.952 Dist. restrs. and SS energy: 4.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -591.112512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.112512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.312049 (E_RNA) where: Base-Base interactions energy: -435.917 where: short stacking energy: -168.777 Base-Backbone interact. energy: -0.001 local terms energy: -155.393720 where: bonds (distance) C4'-P energy: -28.039 bonds (distance) P-C4' energy: -28.720 flat angles C4'-P-C4' energy: -24.803 flat angles P-C4'-P energy: -23.839 tors. eta vs tors. theta energy: -49.992 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -564.512032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.512032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.792155 (E_RNA) where: Base-Base interactions energy: -409.788 where: short stacking energy: -161.071 Base-Backbone interact. energy: -0.971 local terms energy: -154.033581 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -30.260 flat angles C4'-P-C4' energy: -32.268 flat angles P-C4'-P energy: -20.413 tors. eta vs tors. theta energy: -45.097 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: 9 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -585.644574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.644574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.892433 (E_RNA) where: Base-Base interactions energy: -420.383 where: short stacking energy: -158.704 Base-Backbone interact. energy: -0.008 local terms energy: -165.501165 where: bonds (distance) C4'-P energy: -27.988 bonds (distance) P-C4' energy: -31.535 flat angles C4'-P-C4' energy: -32.825 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -50.367 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -558.965276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.965276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.243044 (E_RNA) where: Base-Base interactions energy: -401.988 where: short stacking energy: -150.573 Base-Backbone interact. energy: -1.205 local terms energy: -156.049533 where: bonds (distance) C4'-P energy: -28.527 bonds (distance) P-C4' energy: -28.423 flat angles C4'-P-C4' energy: -31.885 flat angles P-C4'-P energy: -18.818 tors. eta vs tors. theta energy: -48.397 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: 8 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -516.696021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.696021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.573077 (E_RNA) where: Base-Base interactions energy: -373.701 where: short stacking energy: -134.292 Base-Backbone interact. energy: 1.303 local terms energy: -145.174176 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -30.396 flat angles C4'-P-C4' energy: -28.848 flat angles P-C4'-P energy: -19.096 tors. eta vs tors. theta energy: -42.330 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -525.245101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.245101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.772386 (E_RNA) where: Base-Base interactions energy: -382.818 where: short stacking energy: -141.525 Base-Backbone interact. energy: 0.698 local terms energy: -145.652140 where: bonds (distance) C4'-P energy: -23.304 bonds (distance) P-C4' energy: -31.075 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -22.114 tors. eta vs tors. theta energy: -37.155 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: 7, replica: 7 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -488.189499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.189499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.961418 (E_RNA) where: Base-Base interactions energy: -363.686 where: short stacking energy: -134.204 Base-Backbone interact. energy: 0.495 local terms energy: -126.770398 where: bonds (distance) C4'-P energy: -24.211 bonds (distance) P-C4' energy: -23.180 flat angles C4'-P-C4' energy: -28.652 flat angles P-C4'-P energy: -13.832 tors. eta vs tors. theta energy: -36.896 Dist. restrs. and SS energy: 1.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -513.117300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.117300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.302316 (E_RNA) where: Base-Base interactions energy: -375.158 where: short stacking energy: -135.765 Base-Backbone interact. energy: -2.071 local terms energy: -136.073461 where: bonds (distance) C4'-P energy: -20.792 bonds (distance) P-C4' energy: -27.144 flat angles C4'-P-C4' energy: -27.436 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: -39.630 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -468.287231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.287231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.340696 (E_RNA) where: Base-Base interactions energy: -346.222 where: short stacking energy: -126.061 Base-Backbone interact. energy: -0.919 local terms energy: -123.199675 where: bonds (distance) C4'-P energy: -26.687 bonds (distance) P-C4' energy: -14.953 flat angles C4'-P-C4' energy: -28.644 flat angles P-C4'-P energy: -17.201 tors. eta vs tors. theta energy: -35.716 Dist. restrs. and SS energy: 2.053 (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: 10 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -449.539578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.539578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.862709 (E_RNA) where: Base-Base interactions energy: -341.169 where: short stacking energy: -124.670 Base-Backbone interact. energy: 1.103 local terms energy: -111.796854 where: bonds (distance) C4'-P energy: -14.008 bonds (distance) P-C4' energy: -27.634 flat angles C4'-P-C4' energy: -20.756 flat angles P-C4'-P energy: -14.739 tors. eta vs tors. theta energy: -34.659 Dist. restrs. and SS energy: 2.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -599.010300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.010300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.097284 (E_RNA) where: Base-Base interactions energy: -431.082 where: short stacking energy: -164.443 Base-Backbone interact. energy: -0.001 local terms energy: -168.015072 where: bonds (distance) C4'-P energy: -29.909 bonds (distance) P-C4' energy: -29.955 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -25.453 tors. eta vs tors. theta energy: -52.524 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -597.156554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.156554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.880597 (E_RNA) where: Base-Base interactions energy: -431.494 where: short stacking energy: -165.506 Base-Backbone interact. energy: -0.009 local terms energy: -166.377414 where: bonds (distance) C4'-P energy: -28.490 bonds (distance) P-C4' energy: -28.999 flat angles C4'-P-C4' energy: -32.483 flat angles P-C4'-P energy: -25.370 tors. eta vs tors. theta energy: -51.035 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -556.322650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.322650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.002553 (E_RNA) where: Base-Base interactions energy: -411.779 where: short stacking energy: -151.666 Base-Backbone interact. energy: -0.265 local terms energy: -144.957811 where: bonds (distance) C4'-P energy: -21.687 bonds (distance) P-C4' energy: -24.736 flat angles C4'-P-C4' energy: -30.849 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -45.170 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -558.759675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.759675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.906852 (E_RNA) where: Base-Base interactions energy: -415.021 where: short stacking energy: -153.268 Base-Backbone interact. energy: -0.790 local terms energy: -143.095883 where: bonds (distance) C4'-P energy: -18.858 bonds (distance) P-C4' energy: -26.360 flat angles C4'-P-C4' energy: -27.912 flat angles P-C4'-P energy: -25.634 tors. eta vs tors. theta energy: -44.334 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -516.222997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.222997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.888841 (E_RNA) where: Base-Base interactions energy: -388.749 where: short stacking energy: -142.122 Base-Backbone interact. energy: 2.901 local terms energy: -131.040916 where: bonds (distance) C4'-P energy: -16.421 bonds (distance) P-C4' energy: -18.292 flat angles C4'-P-C4' energy: -33.146 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -39.881 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -501.786484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.786484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.036652 (E_RNA) where: Base-Base interactions energy: -377.873 where: short stacking energy: -139.716 Base-Backbone interact. energy: 0.556 local terms energy: -125.719695 where: bonds (distance) C4'-P energy: -25.892 bonds (distance) P-C4' energy: -21.451 flat angles C4'-P-C4' energy: -24.505 flat angles P-C4'-P energy: -19.090 tors. eta vs tors. theta energy: -34.783 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: 7, replica: 1 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -500.105396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.105396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.018384 (E_RNA) where: Base-Base interactions energy: -375.173 where: short stacking energy: -136.243 Base-Backbone interact. energy: -0.243 local terms energy: -130.603023 where: bonds (distance) C4'-P energy: -27.439 bonds (distance) P-C4' energy: -16.992 flat angles C4'-P-C4' energy: -26.541 flat angles P-C4'-P energy: -23.131 tors. eta vs tors. theta energy: -36.500 Dist. restrs. and SS energy: 5.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -503.940149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.940149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.395353 (E_RNA) where: Base-Base interactions energy: -363.549 where: short stacking energy: -136.293 Base-Backbone interact. energy: 1.721 local terms energy: -144.566893 where: bonds (distance) C4'-P energy: -21.225 bonds (distance) P-C4' energy: -32.208 flat angles C4'-P-C4' energy: -29.167 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -38.891 Dist. restrs. and SS energy: 2.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -455.347120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.347120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.655119 (E_RNA) where: Base-Base interactions energy: -340.336 where: short stacking energy: -122.272 Base-Backbone interact. energy: -0.218 local terms energy: -117.100904 where: bonds (distance) C4'-P energy: -20.658 bonds (distance) P-C4' energy: -19.633 flat angles C4'-P-C4' energy: -28.281 flat angles P-C4'-P energy: -15.488 tors. eta vs tors. theta energy: -33.041 Dist. restrs. and SS energy: 2.308 (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: 10 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -462.927671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.927671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.071675 (E_RNA) where: Base-Base interactions energy: -336.608 where: short stacking energy: -128.611 Base-Backbone interact. energy: -0.146 local terms energy: -130.317621 where: bonds (distance) C4'-P energy: -21.257 bonds (distance) P-C4' energy: -29.137 flat angles C4'-P-C4' energy: -25.180 flat angles P-C4'-P energy: -20.300 tors. eta vs tors. theta energy: -34.444 Dist. restrs. and SS energy: 4.144 (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: 9 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -590.164768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.164768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.287847 (E_RNA) where: Base-Base interactions energy: -425.552 where: short stacking energy: -164.650 Base-Backbone interact. energy: -0.126 local terms energy: -164.610408 where: bonds (distance) C4'-P energy: -28.064 bonds (distance) P-C4' energy: -29.552 flat angles C4'-P-C4' energy: -33.487 flat angles P-C4'-P energy: -25.787 tors. eta vs tors. theta energy: -47.719 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -591.061885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.061885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.293329 (E_RNA) where: Base-Base interactions energy: -430.406 where: short stacking energy: -169.060 Base-Backbone interact. energy: -0.238 local terms energy: -160.648603 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -28.854 flat angles C4'-P-C4' energy: -32.345 flat angles P-C4'-P energy: -24.730 tors. eta vs tors. theta energy: -49.044 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -561.443348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.443348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.690130 (E_RNA) where: Base-Base interactions energy: -403.235 where: short stacking energy: -149.634 Base-Backbone interact. energy: -0.840 local terms energy: -157.615479 where: bonds (distance) C4'-P energy: -32.597 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -30.879 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -46.553 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -555.685318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.685318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.385618 (E_RNA) where: Base-Base interactions energy: -404.059 where: short stacking energy: -152.809 Base-Backbone interact. energy: -0.348 local terms energy: -151.979055 where: bonds (distance) C4'-P energy: -25.670 bonds (distance) P-C4' energy: -27.501 flat angles C4'-P-C4' energy: -32.973 flat angles P-C4'-P energy: -19.823 tors. eta vs tors. theta energy: -46.011 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: 5, replica: 8 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -535.725886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.725886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.523393 (E_RNA) where: Base-Base interactions energy: -384.042 where: short stacking energy: -139.003 Base-Backbone interact. energy: 3.042 local terms energy: -155.523445 where: bonds (distance) C4'-P energy: -28.419 bonds (distance) P-C4' energy: -34.657 flat angles C4'-P-C4' energy: -29.806 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -40.212 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -529.807724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.807724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.059039 (E_RNA) where: Base-Base interactions energy: -392.670 where: short stacking energy: -145.176 Base-Backbone interact. energy: -1.194 local terms energy: -136.194896 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -25.433 flat angles C4'-P-C4' energy: -29.310 flat angles P-C4'-P energy: -16.179 tors. eta vs tors. theta energy: -39.403 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: 1 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -499.199514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.199514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.329817 (E_RNA) where: Base-Base interactions energy: -376.908 where: short stacking energy: -137.722 Base-Backbone interact. energy: -0.313 local terms energy: -123.108445 where: bonds (distance) C4'-P energy: -17.458 bonds (distance) P-C4' energy: -19.021 flat angles C4'-P-C4' energy: -33.000 flat angles P-C4'-P energy: -14.766 tors. eta vs tors. theta energy: -38.863 Dist. restrs. and SS energy: 1.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -511.570050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.570050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.815272 (E_RNA) where: Base-Base interactions energy: -372.771 where: short stacking energy: -142.142 Base-Backbone interact. energy: -2.946 local terms energy: -139.128121 where: bonds (distance) C4'-P energy: -22.696 bonds (distance) P-C4' energy: -23.758 flat angles C4'-P-C4' energy: -28.004 flat angles P-C4'-P energy: -24.822 tors. eta vs tors. theta energy: -39.848 Dist. restrs. and SS energy: 3.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -454.623112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.623112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.385950 (E_RNA) where: Base-Base interactions energy: -328.609 where: short stacking energy: -119.928 Base-Backbone interact. energy: -0.276 local terms energy: -131.501728 where: bonds (distance) C4'-P energy: -20.897 bonds (distance) P-C4' energy: -22.769 flat angles C4'-P-C4' energy: -31.449 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -33.678 Dist. restrs. and SS energy: 5.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -462.233958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.233958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.804569 (E_RNA) where: Base-Base interactions energy: -335.239 where: short stacking energy: -128.154 Base-Backbone interact. energy: -0.066 local terms energy: -130.499774 where: bonds (distance) C4'-P energy: -22.373 bonds (distance) P-C4' energy: -23.884 flat angles C4'-P-C4' energy: -27.677 flat angles P-C4'-P energy: -19.923 tors. eta vs tors. theta energy: -36.643 Dist. restrs. and SS energy: 3.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -594.147660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.147660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.407588 (E_RNA) where: Base-Base interactions energy: -425.393 where: short stacking energy: -167.099 Base-Backbone interact. energy: -0.003 local terms energy: -169.012084 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -35.992 flat angles C4'-P-C4' energy: -30.538 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: -49.825 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -590.268520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.268520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.297944 (E_RNA) where: Base-Base interactions energy: -426.517 where: short stacking energy: -162.983 Base-Backbone interact. energy: -0.001 local terms energy: -163.780069 where: bonds (distance) C4'-P energy: -26.918 bonds (distance) P-C4' energy: -30.480 flat angles C4'-P-C4' energy: -29.786 flat angles P-C4'-P energy: -26.586 tors. eta vs tors. theta energy: -50.010 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: 3, replica: 2 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -566.485284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.485284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.722177 (E_RNA) where: Base-Base interactions energy: -411.906 where: short stacking energy: -153.148 Base-Backbone interact. energy: -0.234 local terms energy: -154.581556 where: bonds (distance) C4'-P energy: -25.375 bonds (distance) P-C4' energy: -28.385 flat angles C4'-P-C4' energy: -31.523 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -46.851 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -537.851496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.851496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.519753 (E_RNA) where: Base-Base interactions energy: -398.321 where: short stacking energy: -145.614 Base-Backbone interact. energy: -0.196 local terms energy: -140.002632 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -26.432 flat angles C4'-P-C4' energy: -33.502 flat angles P-C4'-P energy: -15.133 tors. eta vs tors. theta energy: -40.153 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -551.703231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.703231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.082091 (E_RNA) where: Base-Base interactions energy: -410.751 where: short stacking energy: -152.350 Base-Backbone interact. energy: -0.198 local terms energy: -141.132691 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -27.779 flat angles C4'-P-C4' energy: -26.967 flat angles P-C4'-P energy: -17.700 tors. eta vs tors. theta energy: -45.053 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: 1 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -509.739339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.739339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.538654 (E_RNA) where: Base-Base interactions energy: -374.368 where: short stacking energy: -133.224 Base-Backbone interact. energy: 0.908 local terms energy: -137.079194 where: bonds (distance) C4'-P energy: -24.230 bonds (distance) P-C4' energy: -23.720 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: -37.002 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -521.090737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.090737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.367336 (E_RNA) where: Base-Base interactions energy: -381.050 where: short stacking energy: -135.983 Base-Backbone interact. energy: 0.006 local terms energy: -142.323650 where: bonds (distance) C4'-P energy: -27.029 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -31.496 flat angles P-C4'-P energy: -19.167 tors. eta vs tors. theta energy: -38.251 Dist. restrs. and SS energy: 2.277 (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: 6 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -502.812817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.812817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.483727 (E_RNA) where: Base-Base interactions energy: -375.981 where: short stacking energy: -139.244 Base-Backbone interact. energy: -0.528 local terms energy: -128.721713 where: bonds (distance) C4'-P energy: -26.240 bonds (distance) P-C4' energy: -15.740 flat angles C4'-P-C4' energy: -27.259 flat angles P-C4'-P energy: -22.170 tors. eta vs tors. theta energy: -37.314 Dist. restrs. and SS energy: 1.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.747 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -469.757135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.757135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.376381 (E_RNA) where: Base-Base interactions energy: -354.698 where: short stacking energy: -123.705 Base-Backbone interact. energy: -0.028 local terms energy: -117.649836 where: bonds (distance) C4'-P energy: -16.965 bonds (distance) P-C4' energy: -16.813 flat angles C4'-P-C4' energy: -29.949 flat angles P-C4'-P energy: -19.314 tors. eta vs tors. theta energy: -34.608 Dist. restrs. and SS energy: 2.619 (S_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: 67 Temperature: 1.350000 Total energy: -467.690395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.690395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.663716 (E_RNA) where: Base-Base interactions energy: -348.288 where: short stacking energy: -125.811 Base-Backbone interact. energy: 1.474 local terms energy: -122.849702 where: bonds (distance) C4'-P energy: -19.627 bonds (distance) P-C4' energy: -18.284 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -15.456 tors. eta vs tors. theta energy: -39.320 Dist. restrs. and SS energy: 1.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -592.732217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.732217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.799472 (E_RNA) where: Base-Base interactions energy: -430.418 where: short stacking energy: -165.794 Base-Backbone interact. energy: -0.002 local terms energy: -162.378773 where: bonds (distance) C4'-P energy: -26.696 bonds (distance) P-C4' energy: -28.591 flat angles C4'-P-C4' energy: -33.065 flat angles P-C4'-P energy: -24.521 tors. eta vs tors. theta energy: -49.504 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -589.127927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.127927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.449277 (E_RNA) where: Base-Base interactions energy: -433.270 where: short stacking energy: -169.847 Base-Backbone interact. energy: -0.001 local terms energy: -156.177764 where: bonds (distance) C4'-P energy: -22.198 bonds (distance) P-C4' energy: -26.444 flat angles C4'-P-C4' energy: -33.213 flat angles P-C4'-P energy: -26.077 tors. eta vs tors. theta energy: -48.245 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -544.126384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.126384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.494756 (E_RNA) where: Base-Base interactions energy: -396.584 where: short stacking energy: -148.062 Base-Backbone interact. energy: 7.660 local terms energy: -155.570918 where: bonds (distance) C4'-P energy: -27.415 bonds (distance) P-C4' energy: -31.002 flat angles C4'-P-C4' energy: -33.395 flat angles P-C4'-P energy: -22.144 tors. eta vs tors. theta energy: -41.615 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -555.157797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.157797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.840181 (E_RNA) where: Base-Base interactions energy: -403.583 where: short stacking energy: -152.093 Base-Backbone interact. energy: -0.344 local terms energy: -151.913896 where: bonds (distance) C4'-P energy: -31.183 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -19.318 tors. eta vs tors. theta energy: -43.311 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -559.688299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.688299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.045935 (E_RNA) where: Base-Base interactions energy: -410.429 where: short stacking energy: -158.060 Base-Backbone interact. energy: -0.005 local terms energy: -149.611821 where: bonds (distance) C4'-P energy: -21.288 bonds (distance) P-C4' energy: -24.493 flat angles C4'-P-C4' energy: -32.570 flat angles P-C4'-P energy: -23.039 tors. eta vs tors. theta energy: -48.221 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: 1 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -502.981502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.981502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.124831 (E_RNA) where: Base-Base interactions energy: -364.302 where: short stacking energy: -127.790 Base-Backbone interact. energy: -0.218 local terms energy: -140.604803 where: bonds (distance) C4'-P energy: -28.258 bonds (distance) P-C4' energy: -26.774 flat angles C4'-P-C4' energy: -27.241 flat angles P-C4'-P energy: -19.362 tors. eta vs tors. theta energy: -38.970 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: 7, replica: 7 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -517.343310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.343310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.121713 (E_RNA) where: Base-Base interactions energy: -385.985 where: short stacking energy: -138.823 Base-Backbone interact. energy: -0.572 local terms energy: -131.564801 where: bonds (distance) C4'-P energy: -18.261 bonds (distance) P-C4' energy: -25.431 flat angles C4'-P-C4' energy: -26.363 flat angles P-C4'-P energy: -24.169 tors. eta vs tors. theta energy: -37.341 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: 6 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -499.802371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.802371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.222216 (E_RNA) where: Base-Base interactions energy: -371.538 where: short stacking energy: -135.938 Base-Backbone interact. energy: -1.804 local terms energy: -132.879925 where: bonds (distance) C4'-P energy: -26.271 bonds (distance) P-C4' energy: -24.953 flat angles C4'-P-C4' energy: -26.748 flat angles P-C4'-P energy: -18.518 tors. eta vs tors. theta energy: -36.389 Dist. restrs. and SS energy: 6.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -477.622895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.622895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.398620 (E_RNA) where: Base-Base interactions energy: -352.021 where: short stacking energy: -124.440 Base-Backbone interact. energy: 1.005 local terms energy: -129.382512 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -31.047 flat angles C4'-P-C4' energy: -21.397 flat angles P-C4'-P energy: -17.915 tors. eta vs tors. theta energy: -33.864 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: 4 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -445.920198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.920198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.932961 (E_RNA) where: Base-Base interactions energy: -333.849 where: short stacking energy: -120.430 Base-Backbone interact. energy: 1.483 local terms energy: -119.567129 where: bonds (distance) C4'-P energy: -21.985 bonds (distance) P-C4' energy: -17.973 flat angles C4'-P-C4' energy: -28.202 flat angles P-C4'-P energy: -18.771 tors. eta vs tors. theta energy: -32.637 Dist. restrs. and SS energy: 6.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -600.385706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.385706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.454968 (E_RNA) where: Base-Base interactions energy: -434.494 where: short stacking energy: -171.206 Base-Backbone interact. energy: -0.298 local terms energy: -165.662688 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -32.089 flat angles C4'-P-C4' energy: -32.984 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -52.369 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: 5 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -589.521261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.521261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.752567 (E_RNA) where: Base-Base interactions energy: -429.616 where: short stacking energy: -170.234 Base-Backbone interact. energy: -0.002 local terms energy: -160.134288 where: bonds (distance) C4'-P energy: -28.631 bonds (distance) P-C4' energy: -26.563 flat angles C4'-P-C4' energy: -30.913 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -51.842 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: 8 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -546.880472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.880472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.271805 (E_RNA) where: Base-Base interactions energy: -394.311 where: short stacking energy: -139.942 Base-Backbone interact. energy: 0.919 local terms energy: -153.879294 where: bonds (distance) C4'-P energy: -31.224 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -35.243 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -41.032 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: 3 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -561.690408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.690408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.051094 (E_RNA) where: Base-Base interactions energy: -412.013 where: short stacking energy: -155.332 Base-Backbone interact. energy: -0.743 local terms energy: -149.295147 where: bonds (distance) C4'-P energy: -19.628 bonds (distance) P-C4' energy: -29.635 flat angles C4'-P-C4' energy: -25.592 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: -50.104 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: 2 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -556.354896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.354896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.711591 (E_RNA) where: Base-Base interactions energy: -411.936 where: short stacking energy: -159.043 Base-Backbone interact. energy: -1.072 local terms energy: -143.703943 where: bonds (distance) C4'-P energy: -28.976 bonds (distance) P-C4' energy: -24.558 flat angles C4'-P-C4' energy: -28.058 flat angles P-C4'-P energy: -16.627 tors. eta vs tors. theta energy: -45.486 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: 69 Temperature: 1.150000 Total energy: -519.535799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.535799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.298531 (E_RNA) where: Base-Base interactions energy: -384.931 where: short stacking energy: -145.954 Base-Backbone interact. energy: 1.151 local terms energy: -136.518596 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -23.723 flat angles C4'-P-C4' energy: -30.322 flat angles P-C4'-P energy: -22.532 tors. eta vs tors. theta energy: -37.951 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -497.155210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.155210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.374320 (E_RNA) where: Base-Base interactions energy: -366.765 where: short stacking energy: -134.927 Base-Backbone interact. energy: -0.745 local terms energy: -132.863542 where: bonds (distance) C4'-P energy: -20.746 bonds (distance) P-C4' energy: -27.291 flat angles C4'-P-C4' energy: -28.762 flat angles P-C4'-P energy: -16.503 tors. eta vs tors. theta energy: -39.562 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: 8, replica: 6 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -505.295273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.295273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.547786 (E_RNA) where: Base-Base interactions energy: -371.153 where: short stacking energy: -136.527 Base-Backbone interact. energy: -0.006 local terms energy: -135.389107 where: bonds (distance) C4'-P energy: -28.061 bonds (distance) P-C4' energy: -21.641 flat angles C4'-P-C4' energy: -27.785 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -37.588 Dist. restrs. and SS energy: 1.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -444.259189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.259189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.205879 (E_RNA) where: Base-Base interactions energy: -329.023 where: short stacking energy: -126.952 Base-Backbone interact. energy: -0.359 local terms energy: -119.824245 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -21.998 flat angles C4'-P-C4' energy: -25.329 flat angles P-C4'-P energy: -19.067 tors. eta vs tors. theta energy: -31.812 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: 10, replica: 4 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -446.560867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.560867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.307224 (E_RNA) where: Base-Base interactions energy: -331.516 where: short stacking energy: -117.853 Base-Backbone interact. energy: -0.542 local terms energy: -116.248849 where: bonds (distance) C4'-P energy: -20.531 bonds (distance) P-C4' energy: -21.901 flat angles C4'-P-C4' energy: -24.852 flat angles P-C4'-P energy: -14.349 tors. eta vs tors. theta energy: -34.615 Dist. restrs. and SS energy: 1.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -591.960691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.960691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.453555 (E_RNA) where: Base-Base interactions energy: -430.107 where: short stacking energy: -166.373 Base-Backbone interact. energy: -0.001 local terms energy: -162.346088 where: bonds (distance) C4'-P energy: -22.956 bonds (distance) P-C4' energy: -31.479 flat angles C4'-P-C4' energy: -31.189 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -52.226 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -600.305033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.305033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.424598 (E_RNA) where: Base-Base interactions energy: -433.840 where: short stacking energy: -166.642 Base-Backbone interact. energy: -0.002 local terms energy: -166.582727 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -35.706 flat angles C4'-P-C4' energy: -35.971 flat angles P-C4'-P energy: -19.782 tors. eta vs tors. theta energy: -51.564 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: 3 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -573.317298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.317298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.513017 (E_RNA) where: Base-Base interactions energy: -421.387 where: short stacking energy: -160.269 Base-Backbone interact. energy: -0.127 local terms energy: -151.998561 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -28.889 flat angles C4'-P-C4' energy: -28.147 flat angles P-C4'-P energy: -24.621 tors. eta vs tors. theta energy: -48.069 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: 8 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -541.042634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.042634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.676054 (E_RNA) where: Base-Base interactions energy: -398.912 where: short stacking energy: -149.921 Base-Backbone interact. energy: 1.163 local terms energy: -143.926750 where: bonds (distance) C4'-P energy: -27.605 bonds (distance) P-C4' energy: -27.170 flat angles C4'-P-C4' energy: -31.184 flat angles P-C4'-P energy: -18.796 tors. eta vs tors. theta energy: -39.172 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: 7 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -539.361244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.361244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.436462 (E_RNA) where: Base-Base interactions energy: -387.320 where: short stacking energy: -149.092 Base-Backbone interact. energy: -0.375 local terms energy: -152.741500 where: bonds (distance) C4'-P energy: -27.854 bonds (distance) P-C4' energy: -32.333 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -19.424 tors. eta vs tors. theta energy: -41.558 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: 6, replica: 2 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -539.362787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.362787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.531260 (E_RNA) where: Base-Base interactions energy: -402.718 where: short stacking energy: -151.737 Base-Backbone interact. energy: -0.970 local terms energy: -135.843297 where: bonds (distance) C4'-P energy: -17.417 bonds (distance) P-C4' energy: -25.357 flat angles C4'-P-C4' energy: -26.937 flat angles P-C4'-P energy: -20.698 tors. eta vs tors. theta energy: -45.435 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -511.544592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.544592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.102106 (E_RNA) where: Base-Base interactions energy: -370.812 where: short stacking energy: -132.521 Base-Backbone interact. energy: 1.673 local terms energy: -143.436974 where: bonds (distance) C4'-P energy: -30.453 bonds (distance) P-C4' energy: -21.152 flat angles C4'-P-C4' energy: -28.340 flat angles P-C4'-P energy: -21.164 tors. eta vs tors. theta energy: -42.328 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.474 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -500.638410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.638410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.732195 (E_RNA) where: Base-Base interactions energy: -356.264 where: short stacking energy: -125.622 Base-Backbone interact. energy: -0.704 local terms energy: -144.765026 where: bonds (distance) C4'-P energy: -20.384 bonds (distance) P-C4' energy: -27.802 flat angles C4'-P-C4' energy: -34.490 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: -40.645 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: 4 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -460.715708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.715708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.852821 (E_RNA) where: Base-Base interactions energy: -334.565 where: short stacking energy: -112.907 Base-Backbone interact. energy: -0.805 local terms energy: -130.482507 where: bonds (distance) C4'-P energy: -23.397 bonds (distance) P-C4' energy: -26.220 flat angles C4'-P-C4' energy: -24.757 flat angles P-C4'-P energy: -19.659 tors. eta vs tors. theta energy: -36.449 Dist. restrs. and SS energy: 5.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -426.905139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.905139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.458951 (E_RNA) where: Base-Base interactions energy: -316.410 where: short stacking energy: -115.093 Base-Backbone interact. energy: 0.173 local terms energy: -121.222417 where: bonds (distance) C4'-P energy: -20.983 bonds (distance) P-C4' energy: -29.845 flat angles C4'-P-C4' energy: -21.839 flat angles P-C4'-P energy: -14.114 tors. eta vs tors. theta energy: -34.441 Dist. restrs. and SS energy: 10.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -596.245098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.245098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.718296 (E_RNA) where: Base-Base interactions energy: -433.752 where: short stacking energy: -170.318 Base-Backbone interact. energy: -0.001 local terms energy: -162.965874 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -31.526 flat angles C4'-P-C4' energy: -31.271 flat angles P-C4'-P energy: -24.071 tors. eta vs tors. theta energy: -49.636 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: 9 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -597.676289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.676289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.940442 (E_RNA) where: Base-Base interactions energy: -436.947 where: short stacking energy: -172.645 Base-Backbone interact. energy: -0.003 local terms energy: -160.990506 where: bonds (distance) C4'-P energy: -27.994 bonds (distance) P-C4' energy: -22.849 flat angles C4'-P-C4' energy: -34.346 flat angles P-C4'-P energy: -23.879 tors. eta vs tors. theta energy: -51.921 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -577.889636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.889636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.020789 (E_RNA) where: Base-Base interactions energy: -426.134 where: short stacking energy: -161.658 Base-Backbone interact. energy: -0.412 local terms energy: -152.501212 where: bonds (distance) C4'-P energy: -23.213 bonds (distance) P-C4' energy: -26.674 flat angles C4'-P-C4' energy: -32.313 flat angles P-C4'-P energy: -21.161 tors. eta vs tors. theta energy: -49.141 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.026 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -538.654793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.654793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.721473 (E_RNA) where: Base-Base interactions energy: -393.718 where: short stacking energy: -149.235 Base-Backbone interact. energy: 0.960 local terms energy: -146.962855 where: bonds (distance) C4'-P energy: -29.728 bonds (distance) P-C4' energy: -23.474 flat angles C4'-P-C4' energy: -31.192 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -39.881 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: 5, replica: 7 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -537.332742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.332742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.035351 (E_RNA) where: Base-Base interactions energy: -380.825 where: short stacking energy: -140.164 Base-Backbone interact. energy: -0.295 local terms energy: -157.915197 where: bonds (distance) C4'-P energy: -26.142 bonds (distance) P-C4' energy: -33.703 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -24.481 tors. eta vs tors. theta energy: -41.994 Dist. restrs. and SS energy: 1.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -533.416842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.416842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.696426 (E_RNA) where: Base-Base interactions energy: -399.610 where: short stacking energy: -143.453 Base-Backbone interact. energy: 0.025 local terms energy: -134.111184 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -27.720 flat angles C4'-P-C4' energy: -24.194 flat angles P-C4'-P energy: -14.447 tors. eta vs tors. theta energy: -44.670 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: 71 Temperature: 1.200000 Total energy: -502.494960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.494960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.486593 (E_RNA) where: Base-Base interactions energy: -374.975 where: short stacking energy: -140.063 Base-Backbone interact. energy: -0.931 local terms energy: -127.579992 where: bonds (distance) C4'-P energy: -21.276 bonds (distance) P-C4' energy: -28.058 flat angles C4'-P-C4' energy: -25.935 flat angles P-C4'-P energy: -14.166 tors. eta vs tors. theta energy: -38.144 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -493.610534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.610534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.724914 (E_RNA) where: Base-Base interactions energy: -355.953 where: short stacking energy: -134.883 Base-Backbone interact. energy: 1.547 local terms energy: -142.319227 where: bonds (distance) C4'-P energy: -29.024 bonds (distance) P-C4' energy: -29.683 flat angles C4'-P-C4' energy: -26.186 flat angles P-C4'-P energy: -18.782 tors. eta vs tors. theta energy: -38.644 Dist. restrs. and SS energy: 3.114 (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: 4 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -468.971640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.971640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.237619 (E_RNA) where: Base-Base interactions energy: -352.248 where: short stacking energy: -135.189 Base-Backbone interact. energy: -0.632 local terms energy: -118.442847 where: bonds (distance) C4'-P energy: -13.668 bonds (distance) P-C4' energy: -20.062 flat angles C4'-P-C4' energy: -26.499 flat angles P-C4'-P energy: -19.267 tors. eta vs tors. theta energy: -38.947 Dist. restrs. and SS energy: 2.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -434.992591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.992591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.487440 (E_RNA) where: Base-Base interactions energy: -321.144 where: short stacking energy: -127.233 Base-Backbone interact. energy: -0.565 local terms energy: -121.254169 where: bonds (distance) C4'-P energy: -18.571 bonds (distance) P-C4' energy: -20.102 flat angles C4'-P-C4' energy: -23.558 flat angles P-C4'-P energy: -20.254 tors. eta vs tors. theta energy: -38.769 Dist. restrs. and SS energy: 7.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.476 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -595.821736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.821736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.183708 (E_RNA) where: Base-Base interactions energy: -425.418 where: short stacking energy: -168.340 Base-Backbone interact. energy: -0.422 local terms energy: -170.344314 where: bonds (distance) C4'-P energy: -31.418 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -34.127 flat angles P-C4'-P energy: -24.667 tors. eta vs tors. theta energy: -51.964 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -588.223988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.223988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.412370 (E_RNA) where: Base-Base interactions energy: -425.786 where: short stacking energy: -167.122 Base-Backbone interact. energy: -0.011 local terms energy: -162.616206 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -32.006 flat angles C4'-P-C4' energy: -31.972 flat angles P-C4'-P energy: -22.306 tors. eta vs tors. theta energy: -50.321 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: 3 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -581.497554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.497554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.045371 (E_RNA) where: Base-Base interactions energy: -423.349 where: short stacking energy: -165.857 Base-Backbone interact. energy: -0.000 local terms energy: -158.907428 where: bonds (distance) C4'-P energy: -23.741 bonds (distance) P-C4' energy: -26.275 flat angles C4'-P-C4' energy: -34.791 flat angles P-C4'-P energy: -23.478 tors. eta vs tors. theta energy: -50.622 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -534.599856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.599856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.853687 (E_RNA) where: Base-Base interactions energy: -397.991 where: short stacking energy: -147.025 Base-Backbone interact. energy: 5.109 local terms energy: -142.970903 where: bonds (distance) C4'-P energy: -26.016 bonds (distance) P-C4' energy: -24.407 flat angles C4'-P-C4' energy: -26.589 flat angles P-C4'-P energy: -25.461 tors. eta vs tors. theta energy: -40.499 Dist. restrs. and SS energy: 1.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -550.861372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.861372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.165161 (E_RNA) where: Base-Base interactions energy: -406.621 where: short stacking energy: -155.232 Base-Backbone interact. energy: -1.255 local terms energy: -143.288686 where: bonds (distance) C4'-P energy: -15.666 bonds (distance) P-C4' energy: -26.262 flat angles C4'-P-C4' energy: -33.336 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -45.974 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: 7 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -513.432370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.432370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.780285 (E_RNA) where: Base-Base interactions energy: -382.079 where: short stacking energy: -137.928 Base-Backbone interact. energy: -0.559 local terms energy: -132.142228 where: bonds (distance) C4'-P energy: -21.032 bonds (distance) P-C4' energy: -21.943 flat angles C4'-P-C4' energy: -28.796 flat angles P-C4'-P energy: -22.729 tors. eta vs tors. theta energy: -37.643 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: 7, replica: 1 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -485.883525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.883525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.905592 (E_RNA) where: Base-Base interactions energy: -363.022 where: short stacking energy: -124.874 Base-Backbone interact. energy: -0.430 local terms energy: -125.453415 where: bonds (distance) C4'-P energy: -24.791 bonds (distance) P-C4' energy: -21.858 flat angles C4'-P-C4' energy: -26.331 flat angles P-C4'-P energy: -16.142 tors. eta vs tors. theta energy: -36.331 Dist. restrs. and SS energy: 3.022 (S_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: 72 Temperature: 1.250000 Total energy: -494.958918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.958918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.821908 (E_RNA) where: Base-Base interactions energy: -357.727 where: short stacking energy: -133.098 Base-Backbone interact. energy: -0.813 local terms energy: -138.281892 where: bonds (distance) C4'-P energy: -23.505 bonds (distance) P-C4' energy: -28.293 flat angles C4'-P-C4' energy: -28.697 flat angles P-C4'-P energy: -18.599 tors. eta vs tors. theta energy: -39.188 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: 9, replica: 10 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -453.167376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.167376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.147191 (E_RNA) where: Base-Base interactions energy: -335.360 where: short stacking energy: -122.875 Base-Backbone interact. energy: 1.477 local terms energy: -125.263767 where: bonds (distance) C4'-P energy: -20.355 bonds (distance) P-C4' energy: -22.424 flat angles C4'-P-C4' energy: -22.901 flat angles P-C4'-P energy: -23.382 tors. eta vs tors. theta energy: -36.201 Dist. restrs. and SS energy: 5.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -451.083086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.083086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.115137 (E_RNA) where: Base-Base interactions energy: -331.603 where: short stacking energy: -122.318 Base-Backbone interact. energy: 0.201 local terms energy: -122.712666 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -29.309 flat angles C4'-P-C4' energy: -21.228 flat angles P-C4'-P energy: -15.180 tors. eta vs tors. theta energy: -32.313 Dist. restrs. and SS energy: 3.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -595.847730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.847730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.904444 (E_RNA) where: Base-Base interactions energy: -433.282 where: short stacking energy: -166.481 Base-Backbone interact. energy: -0.003 local terms energy: -162.618950 where: bonds (distance) C4'-P energy: -29.682 bonds (distance) P-C4' energy: -29.945 flat angles C4'-P-C4' energy: -28.068 flat angles P-C4'-P energy: -26.341 tors. eta vs tors. theta energy: -48.582 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -595.472901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.472901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.535498 (E_RNA) where: Base-Base interactions energy: -439.009 where: short stacking energy: -171.848 Base-Backbone interact. energy: -0.008 local terms energy: -156.517706 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -22.798 flat angles C4'-P-C4' energy: -28.708 flat angles P-C4'-P energy: -27.825 tors. eta vs tors. theta energy: -52.629 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -574.455233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.455233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.832678 (E_RNA) where: Base-Base interactions energy: -419.139 where: short stacking energy: -164.035 Base-Backbone interact. energy: -0.004 local terms energy: -157.154984 where: bonds (distance) C4'-P energy: -27.215 bonds (distance) P-C4' energy: -26.412 flat angles C4'-P-C4' energy: -31.932 flat angles P-C4'-P energy: -22.588 tors. eta vs tors. theta energy: -49.007 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.465 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -558.954478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.954478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.631155 (E_RNA) where: Base-Base interactions energy: -407.560 where: short stacking energy: -155.161 Base-Backbone interact. energy: -1.283 local terms energy: -150.788428 where: bonds (distance) C4'-P energy: -31.702 bonds (distance) P-C4' energy: -23.058 flat angles C4'-P-C4' energy: -27.950 flat angles P-C4'-P energy: -23.785 tors. eta vs tors. theta energy: -44.294 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -522.962613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.962613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.104442 (E_RNA) where: Base-Base interactions energy: -382.850 where: short stacking energy: -138.536 Base-Backbone interact. energy: 0.716 local terms energy: -141.970819 where: bonds (distance) C4'-P energy: -28.399 bonds (distance) P-C4' energy: -28.289 flat angles C4'-P-C4' energy: -29.141 flat angles P-C4'-P energy: -17.836 tors. eta vs tors. theta energy: -38.306 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: 6, replica: 7 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -520.466948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.466948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.219446 (E_RNA) where: Base-Base interactions energy: -383.643 where: short stacking energy: -138.716 Base-Backbone interact. energy: -0.435 local terms energy: -138.761137 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -27.504 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -20.159 tors. eta vs tors. theta energy: -38.387 Dist. restrs. and SS energy: 1.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.620 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -483.503236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.503236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.397339 (E_RNA) where: Base-Base interactions energy: -369.211 where: short stacking energy: -138.436 Base-Backbone interact. energy: 1.185 local terms energy: -123.371156 where: bonds (distance) C4'-P energy: -20.992 bonds (distance) P-C4' energy: -15.492 flat angles C4'-P-C4' energy: -29.196 flat angles P-C4'-P energy: -20.282 tors. eta vs tors. theta energy: -37.410 Dist. restrs. and SS energy: 7.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -498.023822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.023822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.390662 (E_RNA) where: Base-Base interactions energy: -362.576 where: short stacking energy: -132.366 Base-Backbone interact. energy: -0.170 local terms energy: -137.644744 where: bonds (distance) C4'-P energy: -19.359 bonds (distance) P-C4' energy: -29.117 flat angles C4'-P-C4' energy: -25.684 flat angles P-C4'-P energy: -26.564 tors. eta vs tors. theta energy: -36.921 Dist. restrs. and SS energy: 2.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -467.462739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.462739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.051298 (E_RNA) where: Base-Base interactions energy: -347.770 where: short stacking energy: -128.024 Base-Backbone interact. energy: -0.640 local terms energy: -126.220407 where: bonds (distance) C4'-P energy: -21.602 bonds (distance) P-C4' energy: -24.594 flat angles C4'-P-C4' energy: -22.566 flat angles P-C4'-P energy: -17.541 tors. eta vs tors. theta energy: -39.917 Dist. restrs. and SS energy: 5.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.580 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -435.809121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.809121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.351052 (E_RNA) where: Base-Base interactions energy: -326.268 where: short stacking energy: -122.663 Base-Backbone interact. energy: 0.451 local terms energy: -114.533609 where: bonds (distance) C4'-P energy: -22.322 bonds (distance) P-C4' energy: -25.936 flat angles C4'-P-C4' energy: -16.702 flat angles P-C4'-P energy: -16.905 tors. eta vs tors. theta energy: -32.668 Dist. restrs. and SS energy: 4.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -589.978364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.978364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.494714 (E_RNA) where: Base-Base interactions energy: -429.295 where: short stacking energy: -166.706 Base-Backbone interact. energy: -0.295 local terms energy: -160.904804 where: bonds (distance) C4'-P energy: -31.732 bonds (distance) P-C4' energy: -28.156 flat angles C4'-P-C4' energy: -31.759 flat angles P-C4'-P energy: -21.027 tors. eta vs tors. theta energy: -48.231 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -589.613131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.613131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.820228 (E_RNA) where: Base-Base interactions energy: -434.638 where: short stacking energy: -167.443 Base-Backbone interact. energy: -0.005 local terms energy: -155.176888 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -26.593 flat angles C4'-P-C4' energy: -29.938 flat angles P-C4'-P energy: -25.467 tors. eta vs tors. theta energy: -49.643 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: 2 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -567.553588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.553588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.767358 (E_RNA) where: Base-Base interactions energy: -413.496 where: short stacking energy: -150.580 Base-Backbone interact. energy: -0.281 local terms energy: -153.990481 where: bonds (distance) C4'-P energy: -24.833 bonds (distance) P-C4' energy: -30.553 flat angles C4'-P-C4' energy: -31.203 flat angles P-C4'-P energy: -21.702 tors. eta vs tors. theta energy: -45.699 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: 3 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -560.210737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.210737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.566282 (E_RNA) where: Base-Base interactions energy: -410.539 where: short stacking energy: -161.444 Base-Backbone interact. energy: -0.001 local terms energy: -152.091758 where: bonds (distance) C4'-P energy: -19.330 bonds (distance) P-C4' energy: -29.202 flat angles C4'-P-C4' energy: -31.525 flat angles P-C4'-P energy: -22.608 tors. eta vs tors. theta energy: -49.428 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.066 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -520.566704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.566704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.997450 (E_RNA) where: Base-Base interactions energy: -378.099 where: short stacking energy: -142.313 Base-Backbone interact. energy: 0.303 local terms energy: -144.201721 where: bonds (distance) C4'-P energy: -23.057 bonds (distance) P-C4' energy: -27.501 flat angles C4'-P-C4' energy: -33.769 flat angles P-C4'-P energy: -19.830 tors. eta vs tors. theta energy: -40.045 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: 8 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -510.277970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.277970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.005250 (E_RNA) where: Base-Base interactions energy: -366.096 where: short stacking energy: -140.295 Base-Backbone interact. energy: 0.814 local terms energy: -145.723570 where: bonds (distance) C4'-P energy: -27.932 bonds (distance) P-C4' energy: -29.185 flat angles C4'-P-C4' energy: -26.586 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: -39.042 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -495.861466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.861466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.158249 (E_RNA) where: Base-Base interactions energy: -366.748 where: short stacking energy: -127.206 Base-Backbone interact. energy: -0.076 local terms energy: -132.439107 where: bonds (distance) C4'-P energy: -23.500 bonds (distance) P-C4' energy: -19.118 flat angles C4'-P-C4' energy: -27.631 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -40.144 Dist. restrs. and SS energy: 3.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -475.569478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.569478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.213223 (E_RNA) where: Base-Base interactions energy: -355.257 where: short stacking energy: -130.465 Base-Backbone interact. energy: 0.503 local terms energy: -122.459078 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -23.585 flat angles C4'-P-C4' energy: -23.718 flat angles P-C4'-P energy: -15.738 tors. eta vs tors. theta energy: -37.154 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: 9, replica: 4 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -436.743217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.743217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.211925 (E_RNA) where: Base-Base interactions energy: -329.230 where: short stacking energy: -112.353 Base-Backbone interact. energy: -0.243 local terms energy: -111.262964 where: bonds (distance) C4'-P energy: -23.537 bonds (distance) P-C4' energy: -14.971 flat angles C4'-P-C4' energy: -24.976 flat angles P-C4'-P energy: -18.758 tors. eta vs tors. theta energy: -29.021 Dist. restrs. and SS energy: 2.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.524 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -479.937447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.937447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.234615 (E_RNA) where: Base-Base interactions energy: -355.274 where: short stacking energy: -131.811 Base-Backbone interact. energy: 0.958 local terms energy: -126.516561 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -22.220 flat angles C4'-P-C4' energy: -25.376 flat angles P-C4'-P energy: -14.444 tors. eta vs tors. theta energy: -39.879 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.598 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -591.704541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.704541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.978186 (E_RNA) where: Base-Base interactions energy: -425.544 where: short stacking energy: -161.646 Base-Backbone interact. energy: -0.528 local terms energy: -165.906034 where: bonds (distance) C4'-P energy: -27.808 bonds (distance) P-C4' energy: -26.496 flat angles C4'-P-C4' energy: -32.141 flat angles P-C4'-P energy: -27.753 tors. eta vs tors. theta energy: -51.708 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -592.917935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.917935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.140155 (E_RNA) where: Base-Base interactions energy: -442.301 where: short stacking energy: -165.470 Base-Backbone interact. energy: -0.002 local terms energy: -150.838080 where: bonds (distance) C4'-P energy: -26.105 bonds (distance) P-C4' energy: -21.694 flat angles C4'-P-C4' energy: -31.434 flat angles P-C4'-P energy: -21.252 tors. eta vs tors. theta energy: -50.353 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -556.108223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.108223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.804892 (E_RNA) where: Base-Base interactions energy: -401.438 where: short stacking energy: -153.315 Base-Backbone interact. energy: -0.336 local terms energy: -155.030701 where: bonds (distance) C4'-P energy: -32.416 bonds (distance) P-C4' energy: -33.899 flat angles C4'-P-C4' energy: -25.790 flat angles P-C4'-P energy: -18.701 tors. eta vs tors. theta energy: -44.224 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: 4, replica: 3 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -575.203822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.203822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.498731 (E_RNA) where: Base-Base interactions energy: -420.815 where: short stacking energy: -163.241 Base-Backbone interact. energy: -0.003 local terms energy: -158.767033 where: bonds (distance) C4'-P energy: -22.358 bonds (distance) P-C4' energy: -29.766 flat angles C4'-P-C4' energy: -29.811 flat angles P-C4'-P energy: -27.219 tors. eta vs tors. theta energy: -49.615 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.087 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -529.372814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.372814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.482417 (E_RNA) where: Base-Base interactions energy: -383.628 where: short stacking energy: -137.195 Base-Backbone interact. energy: 2.064 local terms energy: -149.918541 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -25.580 flat angles C4'-P-C4' energy: -36.067 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -41.098 Dist. restrs. and SS energy: 2.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -520.435698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.435698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.135586 (E_RNA) where: Base-Base interactions energy: -381.210 where: short stacking energy: -136.741 Base-Backbone interact. energy: 0.504 local terms energy: -140.429953 where: bonds (distance) C4'-P energy: -28.594 bonds (distance) P-C4' energy: -21.194 flat angles C4'-P-C4' energy: -33.221 flat angles P-C4'-P energy: -19.488 tors. eta vs tors. theta energy: -37.933 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -501.027998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.027998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.175320 (E_RNA) where: Base-Base interactions energy: -376.408 where: short stacking energy: -136.708 Base-Backbone interact. energy: -0.464 local terms energy: -128.302385 where: bonds (distance) C4'-P energy: -21.748 bonds (distance) P-C4' energy: -19.770 flat angles C4'-P-C4' energy: -25.797 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: -39.082 Dist. restrs. and SS energy: 4.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -451.834295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.834295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.059934 (E_RNA) where: Base-Base interactions energy: -344.119 where: short stacking energy: -118.505 Base-Backbone interact. energy: 0.673 local terms energy: -110.614135 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -12.317 flat angles C4'-P-C4' energy: -25.168 flat angles P-C4'-P energy: -15.804 tors. eta vs tors. theta energy: -29.928 Dist. restrs. and SS energy: 2.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -480.903651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.903651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.785274 (E_RNA) where: Base-Base interactions energy: -361.345 where: short stacking energy: -133.857 Base-Backbone interact. energy: 1.383 local terms energy: -125.822892 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -23.899 flat angles C4'-P-C4' energy: -28.142 flat angles P-C4'-P energy: -13.775 tors. eta vs tors. theta energy: -36.339 Dist. restrs. and SS energy: 4.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -501.835080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.835080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.232256 (E_RNA) where: Base-Base interactions energy: -376.764 where: short stacking energy: -140.572 Base-Backbone interact. energy: -0.199 local terms energy: -125.270065 where: bonds (distance) C4'-P energy: -17.357 bonds (distance) P-C4' energy: -28.805 flat angles C4'-P-C4' energy: -25.228 flat angles P-C4'-P energy: -14.146 tors. eta vs tors. theta energy: -39.734 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -595.680902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.680902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.901266 (E_RNA) where: Base-Base interactions energy: -438.100 where: short stacking energy: -172.428 Base-Backbone interact. energy: -0.212 local terms energy: -157.588745 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -26.945 flat angles C4'-P-C4' energy: -34.039 flat angles P-C4'-P energy: -24.210 tors. eta vs tors. theta energy: -49.195 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -589.536797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.536797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.756718 (E_RNA) where: Base-Base interactions energy: -426.161 where: short stacking energy: -162.487 Base-Backbone interact. energy: -0.280 local terms energy: -163.316177 where: bonds (distance) C4'-P energy: -31.788 bonds (distance) P-C4' energy: -23.907 flat angles C4'-P-C4' energy: -31.949 flat angles P-C4'-P energy: -24.043 tors. eta vs tors. theta energy: -51.630 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: 3 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -582.418451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.418451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.772494 (E_RNA) where: Base-Base interactions energy: -419.605 where: short stacking energy: -164.299 Base-Backbone interact. energy: -0.002 local terms energy: -163.165961 where: bonds (distance) C4'-P energy: -27.130 bonds (distance) P-C4' energy: -29.392 flat angles C4'-P-C4' energy: -32.577 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: -51.416 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -555.875318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.875318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.205469 (E_RNA) where: Base-Base interactions energy: -409.849 where: short stacking energy: -154.340 Base-Backbone interact. energy: -0.124 local terms energy: -146.232150 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -28.057 flat angles C4'-P-C4' energy: -23.776 flat angles P-C4'-P energy: -24.695 tors. eta vs tors. theta energy: -45.721 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: 6 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -525.102781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.102781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.704725 (E_RNA) where: Base-Base interactions energy: -386.953 where: short stacking energy: -141.684 Base-Backbone interact. energy: -0.313 local terms energy: -141.827513 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -25.752 flat angles C4'-P-C4' energy: -29.942 flat angles P-C4'-P energy: -23.800 tors. eta vs tors. theta energy: -38.416 Dist. restrs. and SS energy: 3.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -516.322374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.322374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.541561 (E_RNA) where: Base-Base interactions energy: -373.786 where: short stacking energy: -137.761 Base-Backbone interact. energy: 0.995 local terms energy: -148.749966 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -29.477 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -19.137 tors. eta vs tors. theta energy: -40.164 Dist. restrs. and SS energy: 5.219 (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: 8 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -480.510174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.510174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.948770 (E_RNA) where: Base-Base interactions energy: -353.135 where: short stacking energy: -130.154 Base-Backbone interact. energy: -0.897 local terms energy: -130.917496 where: bonds (distance) C4'-P energy: -18.277 bonds (distance) P-C4' energy: -29.410 flat angles C4'-P-C4' energy: -27.342 flat angles P-C4'-P energy: -21.186 tors. eta vs tors. theta energy: -34.703 Dist. restrs. and SS energy: 4.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -450.716662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.716662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.793026 (E_RNA) where: Base-Base interactions energy: -330.698 where: short stacking energy: -116.872 Base-Backbone interact. energy: -0.281 local terms energy: -122.814142 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -25.514 flat angles P-C4'-P energy: -17.212 tors. eta vs tors. theta energy: -28.595 Dist. restrs. and SS energy: 3.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -513.257998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.257998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.132878 (E_RNA) where: Base-Base interactions energy: -397.601 where: short stacking energy: -148.644 Base-Backbone interact. energy: 2.324 local terms energy: -118.856257 where: bonds (distance) C4'-P energy: -19.548 bonds (distance) P-C4' energy: -11.872 flat angles C4'-P-C4' energy: -25.205 flat angles P-C4'-P energy: -19.511 tors. eta vs tors. theta energy: -42.721 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -477.237979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.237979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.650676 (E_RNA) where: Base-Base interactions energy: -360.012 where: short stacking energy: -127.627 Base-Backbone interact. energy: 4.633 local terms energy: -122.271920 where: bonds (distance) C4'-P energy: -13.132 bonds (distance) P-C4' energy: -27.599 flat angles C4'-P-C4' energy: -24.751 flat angles P-C4'-P energy: -18.558 tors. eta vs tors. theta energy: -38.232 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -592.275022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.275022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.434937 (E_RNA) where: Base-Base interactions energy: -427.151 where: short stacking energy: -165.534 Base-Backbone interact. energy: -0.739 local terms energy: -164.544541 where: bonds (distance) C4'-P energy: -29.547 bonds (distance) P-C4' energy: -28.466 flat angles C4'-P-C4' energy: -35.136 flat angles P-C4'-P energy: -20.665 tors. eta vs tors. theta energy: -50.732 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: 77 Temperature: 0.950000 Total energy: -590.585463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.585463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.234516 (E_RNA) where: Base-Base interactions energy: -425.573 where: short stacking energy: -161.256 Base-Backbone interact. energy: -0.007 local terms energy: -165.654855 where: bonds (distance) C4'-P energy: -25.948 bonds (distance) P-C4' energy: -32.350 flat angles C4'-P-C4' energy: -32.554 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: -50.478 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: 3, replica: 5 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -587.904013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.904013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.072810 (E_RNA) where: Base-Base interactions energy: -425.212 where: short stacking energy: -165.995 Base-Backbone interact. energy: -0.001 local terms energy: -162.860789 where: bonds (distance) C4'-P energy: -25.808 bonds (distance) P-C4' energy: -27.299 flat angles C4'-P-C4' energy: -35.269 flat angles P-C4'-P energy: -23.664 tors. eta vs tors. theta energy: -50.821 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: 2 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -562.626456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.626456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.272809 (E_RNA) where: Base-Base interactions energy: -415.454 where: short stacking energy: -162.196 Base-Backbone interact. energy: -0.012 local terms energy: -147.807623 where: bonds (distance) C4'-P energy: -24.981 bonds (distance) P-C4' energy: -26.510 flat angles C4'-P-C4' energy: -29.743 flat angles P-C4'-P energy: -17.778 tors. eta vs tors. theta energy: -48.796 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: 5, replica: 6 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -528.269319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.269319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.074206 (E_RNA) where: Base-Base interactions energy: -391.114 where: short stacking energy: -147.201 Base-Backbone interact. energy: 0.044 local terms energy: -138.398075 where: bonds (distance) C4'-P energy: -21.255 bonds (distance) P-C4' energy: -29.075 flat angles C4'-P-C4' energy: -29.067 flat angles P-C4'-P energy: -20.124 tors. eta vs tors. theta energy: -38.877 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.393 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -493.314449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.314449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.052984 (E_RNA) where: Base-Base interactions energy: -368.144 where: short stacking energy: -131.673 Base-Backbone interact. energy: -0.372 local terms energy: -130.537228 where: bonds (distance) C4'-P energy: -27.842 bonds (distance) P-C4' energy: -23.156 flat angles C4'-P-C4' energy: -26.007 flat angles P-C4'-P energy: -18.627 tors. eta vs tors. theta energy: -34.906 Dist. restrs. and SS energy: 5.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -501.191939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.191939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.982325 (E_RNA) where: Base-Base interactions energy: -361.449 where: short stacking energy: -131.401 Base-Backbone interact. energy: -0.823 local terms energy: -139.710329 where: bonds (distance) C4'-P energy: -20.713 bonds (distance) P-C4' energy: -24.306 flat angles C4'-P-C4' energy: -29.807 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -40.622 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -525.511714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.511714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.116478 (E_RNA) where: Base-Base interactions energy: -394.689 where: short stacking energy: -150.968 Base-Backbone interact. energy: 0.006 local terms energy: -131.433854 where: bonds (distance) C4'-P energy: -20.232 bonds (distance) P-C4' energy: -18.073 flat angles C4'-P-C4' energy: -28.257 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -42.948 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -438.973754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.973754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.311754 (E_RNA) where: Base-Base interactions energy: -332.877 where: short stacking energy: -115.137 Base-Backbone interact. energy: 1.296 local terms energy: -112.824655 where: bonds (distance) C4'-P energy: -20.468 bonds (distance) P-C4' energy: -25.984 flat angles C4'-P-C4' energy: -19.209 flat angles P-C4'-P energy: -17.397 tors. eta vs tors. theta energy: -29.766 Dist. restrs. and SS energy: 2.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.093 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -470.852040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.852040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.351816 (E_RNA) where: Base-Base interactions energy: -346.932 where: short stacking energy: -126.849 Base-Backbone interact. energy: 1.089 local terms energy: -128.508641 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -25.594 flat angles C4'-P-C4' energy: -28.621 flat angles P-C4'-P energy: -11.790 tors. eta vs tors. theta energy: -36.132 Dist. restrs. and SS energy: 3.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -591.884622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.884622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.137797 (E_RNA) where: Base-Base interactions energy: -430.643 where: short stacking energy: -169.485 Base-Backbone interact. energy: -0.001 local terms energy: -162.229884 where: bonds (distance) C4'-P energy: -29.445 bonds (distance) P-C4' energy: -33.024 flat angles C4'-P-C4' energy: -29.221 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: -47.582 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.736 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -585.672588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.672588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.824172 (E_RNA) where: Base-Base interactions energy: -426.053 where: short stacking energy: -164.635 Base-Backbone interact. energy: -0.286 local terms energy: -159.485152 where: bonds (distance) C4'-P energy: -30.833 bonds (distance) P-C4' energy: -23.974 flat angles C4'-P-C4' energy: -32.827 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: -50.435 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -566.012161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.012161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.502673 (E_RNA) where: Base-Base interactions energy: -411.745 where: short stacking energy: -155.658 Base-Backbone interact. energy: -0.053 local terms energy: -154.704416 where: bonds (distance) C4'-P energy: -25.740 bonds (distance) P-C4' energy: -27.065 flat angles C4'-P-C4' energy: -29.175 flat angles P-C4'-P energy: -24.947 tors. eta vs tors. theta energy: -47.778 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -574.028771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.028771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.482027 (E_RNA) where: Base-Base interactions energy: -420.895 where: short stacking energy: -159.586 Base-Backbone interact. energy: -0.329 local terms energy: -153.257819 where: bonds (distance) C4'-P energy: -23.969 bonds (distance) P-C4' energy: -25.765 flat angles C4'-P-C4' energy: -31.892 flat angles P-C4'-P energy: -22.125 tors. eta vs tors. theta energy: -49.506 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -514.012817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.012817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.079976 (E_RNA) where: Base-Base interactions energy: -373.617 where: short stacking energy: -137.148 Base-Backbone interact. energy: 2.267 local terms energy: -143.730537 where: bonds (distance) C4'-P energy: -24.213 bonds (distance) P-C4' energy: -25.636 flat angles C4'-P-C4' energy: -32.072 flat angles P-C4'-P energy: -23.645 tors. eta vs tors. theta energy: -38.165 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -516.183215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.183215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.688015 (E_RNA) where: Base-Base interactions energy: -383.143 where: short stacking energy: -143.923 Base-Backbone interact. energy: -0.367 local terms energy: -133.726833 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -18.493 flat angles C4'-P-C4' energy: -28.100 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -40.360 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.549 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -543.293376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.293376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.909915 (E_RNA) where: Base-Base interactions energy: -403.881 where: short stacking energy: -147.766 Base-Backbone interact. energy: 1.736 local terms energy: -141.804251 where: bonds (distance) C4'-P energy: -22.396 bonds (distance) P-C4' energy: -26.088 flat angles C4'-P-C4' energy: -29.365 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -43.112 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -496.384018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.384018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.502098 (E_RNA) where: Base-Base interactions energy: -382.996 where: short stacking energy: -138.296 Base-Backbone interact. energy: -0.735 local terms energy: -113.770678 where: bonds (distance) C4'-P energy: -22.840 bonds (distance) P-C4' energy: -10.394 flat angles C4'-P-C4' energy: -26.943 flat angles P-C4'-P energy: -18.137 tors. eta vs tors. theta energy: -35.456 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -472.603510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.603510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.615100 (E_RNA) where: Base-Base interactions energy: -357.582 where: short stacking energy: -122.548 Base-Backbone interact. energy: 0.987 local terms energy: -117.019644 where: bonds (distance) C4'-P energy: -16.424 bonds (distance) P-C4' energy: -27.676 flat angles C4'-P-C4' energy: -19.722 flat angles P-C4'-P energy: -15.012 tors. eta vs tors. theta energy: -38.186 Dist. restrs. and SS energy: 1.012 (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: 4 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -430.992067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.992067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.473918 (E_RNA) where: Base-Base interactions energy: -330.984 where: short stacking energy: -125.559 Base-Backbone interact. energy: -0.242 local terms energy: -110.009701 where: bonds (distance) C4'-P energy: -22.252 bonds (distance) P-C4' energy: -22.601 flat angles C4'-P-C4' energy: -19.028 flat angles P-C4'-P energy: -16.240 tors. eta vs tors. theta energy: -29.887 Dist. restrs. and SS energy: 7.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.762 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -591.955134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.955134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.024205 (E_RNA) where: Base-Base interactions energy: -429.593 where: short stacking energy: -162.090 Base-Backbone interact. energy: -0.122 local terms energy: -162.450870 where: bonds (distance) C4'-P energy: -28.723 bonds (distance) P-C4' energy: -26.995 flat angles C4'-P-C4' energy: -32.421 flat angles P-C4'-P energy: -25.784 tors. eta vs tors. theta energy: -48.527 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -590.055420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.055420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.219276 (E_RNA) where: Base-Base interactions energy: -431.599 where: short stacking energy: -166.471 Base-Backbone interact. energy: -0.247 local terms energy: -158.373268 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -27.166 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -24.525 tors. eta vs tors. theta energy: -50.160 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: 2 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -583.957296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.957296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.030550 (E_RNA) where: Base-Base interactions energy: -423.943 where: short stacking energy: -157.814 Base-Backbone interact. energy: -0.093 local terms energy: -159.994332 where: bonds (distance) C4'-P energy: -25.255 bonds (distance) P-C4' energy: -29.329 flat angles C4'-P-C4' energy: -33.741 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -47.892 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -567.885782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.885782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.119275 (E_RNA) where: Base-Base interactions energy: -420.595 where: short stacking energy: -160.707 Base-Backbone interact. energy: -0.018 local terms energy: -147.506938 where: bonds (distance) C4'-P energy: -22.745 bonds (distance) P-C4' energy: -28.678 flat angles C4'-P-C4' energy: -30.112 flat angles P-C4'-P energy: -15.938 tors. eta vs tors. theta energy: -50.034 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -510.544961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.544961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.813041 (E_RNA) where: Base-Base interactions energy: -377.600 where: short stacking energy: -140.387 Base-Backbone interact. energy: 0.225 local terms energy: -136.437745 where: bonds (distance) C4'-P energy: -16.578 bonds (distance) P-C4' energy: -30.952 flat angles C4'-P-C4' energy: -30.912 flat angles P-C4'-P energy: -21.057 tors. eta vs tors. theta energy: -36.939 Dist. restrs. and SS energy: 3.268 (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: 79 Temperature: 1.150000 Total energy: -526.605270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.605270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.898262 (E_RNA) where: Base-Base interactions energy: -403.385 where: short stacking energy: -153.051 Base-Backbone interact. energy: 0.788 local terms energy: -124.300784 where: bonds (distance) C4'-P energy: -17.945 bonds (distance) P-C4' energy: -16.765 flat angles C4'-P-C4' energy: -30.116 flat angles P-C4'-P energy: -17.055 tors. eta vs tors. theta energy: -42.421 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: 6 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -517.267310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.267310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.752664 (E_RNA) where: Base-Base interactions energy: -384.380 where: short stacking energy: -149.042 Base-Backbone interact. energy: 2.093 local terms energy: -136.995437 where: bonds (distance) C4'-P energy: -22.452 bonds (distance) P-C4' energy: -25.234 flat angles C4'-P-C4' energy: -26.177 flat angles P-C4'-P energy: -22.894 tors. eta vs tors. theta energy: -40.238 Dist. restrs. and SS energy: 1.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.530 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -501.575083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.575083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.943261 (E_RNA) where: Base-Base interactions energy: -374.751 where: short stacking energy: -135.955 Base-Backbone interact. energy: 0.563 local terms energy: -127.755610 where: bonds (distance) C4'-P energy: -23.426 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -10.284 tors. eta vs tors. theta energy: -36.553 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: 79 Temperature: 1.300000 Total energy: -485.718552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.718552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.584080 (E_RNA) where: Base-Base interactions energy: -362.311 where: short stacking energy: -132.578 Base-Backbone interact. energy: -0.337 local terms energy: -125.204644 where: bonds (distance) C4'-P energy: -22.687 bonds (distance) P-C4' energy: -19.305 flat angles C4'-P-C4' energy: -28.866 flat angles P-C4'-P energy: -17.198 tors. eta vs tors. theta energy: -37.149 Dist. restrs. and SS energy: 1.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -423.833737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.833737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.436798 (E_RNA) where: Base-Base interactions energy: -324.854 where: short stacking energy: -111.116 Base-Backbone interact. energy: -0.267 local terms energy: -106.873867 where: bonds (distance) C4'-P energy: -21.094 bonds (distance) P-C4' energy: -13.928 flat angles C4'-P-C4' energy: -29.209 flat angles P-C4'-P energy: -14.561 tors. eta vs tors. theta energy: -28.080 Dist. restrs. and SS energy: 7.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.558 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -588.891671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.891671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.128419 (E_RNA) where: Base-Base interactions energy: -428.334 where: short stacking energy: -161.675 Base-Backbone interact. energy: -0.041 local terms energy: -160.753271 where: bonds (distance) C4'-P energy: -24.383 bonds (distance) P-C4' energy: -31.067 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -25.269 tors. eta vs tors. theta energy: -50.350 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: 80 Temperature: 0.950000 Total energy: -581.520759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.520759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.604615 (E_RNA) where: Base-Base interactions energy: -432.242 where: short stacking energy: -170.590 Base-Backbone interact. energy: -0.050 local terms energy: -152.187956 where: bonds (distance) C4'-P energy: -22.651 bonds (distance) P-C4' energy: -26.426 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -49.252 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.876 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -578.702537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.702537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.086327 (E_RNA) where: Base-Base interactions energy: -427.188 where: short stacking energy: -163.861 Base-Backbone interact. energy: -0.005 local terms energy: -151.892959 where: bonds (distance) C4'-P energy: -16.846 bonds (distance) P-C4' energy: -27.449 flat angles C4'-P-C4' energy: -29.477 flat angles P-C4'-P energy: -26.070 tors. eta vs tors. theta energy: -52.051 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: 2 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -563.505718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.505718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.101838 (E_RNA) where: Base-Base interactions energy: -413.937 where: short stacking energy: -159.741 Base-Backbone interact. energy: -0.002 local terms energy: -150.162991 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -22.963 flat angles C4'-P-C4' energy: -29.956 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -50.406 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -542.259971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.259971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.602737 (E_RNA) where: Base-Base interactions energy: -413.027 where: short stacking energy: -157.774 Base-Backbone interact. energy: -0.031 local terms energy: -130.449010 where: bonds (distance) C4'-P energy: -25.694 bonds (distance) P-C4' energy: -15.849 flat angles C4'-P-C4' energy: -27.226 flat angles P-C4'-P energy: -21.685 tors. eta vs tors. theta energy: -39.995 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.905 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -510.828509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.828509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.240469 (E_RNA) where: Base-Base interactions energy: -377.733 where: short stacking energy: -141.231 Base-Backbone interact. energy: -0.041 local terms energy: -133.466040 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -29.632 flat angles C4'-P-C4' energy: -26.425 flat angles P-C4'-P energy: -15.640 tors. eta vs tors. theta energy: -37.729 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -504.061969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.061969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.572757 (E_RNA) where: Base-Base interactions energy: -376.972 where: short stacking energy: -141.545 Base-Backbone interact. energy: -1.063 local terms energy: -130.537645 where: bonds (distance) C4'-P energy: -23.238 bonds (distance) P-C4' energy: -26.643 flat angles C4'-P-C4' energy: -28.569 flat angles P-C4'-P energy: -14.218 tors. eta vs tors. theta energy: -37.870 Dist. restrs. and SS energy: 4.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -506.243786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.243786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.347786 (E_RNA) where: Base-Base interactions energy: -363.659 where: short stacking energy: -136.376 Base-Backbone interact. energy: 0.476 local terms energy: -147.732122 where: bonds (distance) C4'-P energy: -24.896 bonds (distance) P-C4' energy: -28.015 flat angles C4'-P-C4' energy: -31.836 flat angles P-C4'-P energy: -18.294 tors. eta vs tors. theta energy: -44.691 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.567 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -495.760456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.760456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.924901 (E_RNA) where: Base-Base interactions energy: -367.821 where: short stacking energy: -133.614 Base-Backbone interact. energy: 1.885 local terms energy: -129.988133 where: bonds (distance) C4'-P energy: -25.248 bonds (distance) P-C4' energy: -20.892 flat angles C4'-P-C4' energy: -26.881 flat angles P-C4'-P energy: -14.905 tors. eta vs tors. theta energy: -42.062 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: 10, replica: 4 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -428.280503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.280503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.796919 (E_RNA) where: Base-Base interactions energy: -324.638 where: short stacking energy: -104.010 Base-Backbone interact. energy: -0.254 local terms energy: -107.904751 where: bonds (distance) C4'-P energy: -11.397 bonds (distance) P-C4' energy: -23.481 flat angles C4'-P-C4' energy: -24.309 flat angles P-C4'-P energy: -14.507 tors. eta vs tors. theta energy: -34.211 Dist. restrs. and SS energy: 4.516 (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: 9 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -590.950861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.950861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.962993 (E_RNA) where: Base-Base interactions energy: -431.119 where: short stacking energy: -166.555 Base-Backbone interact. energy: -0.665 local terms energy: -159.179211 where: bonds (distance) C4'-P energy: -19.215 bonds (distance) P-C4' energy: -30.652 flat angles C4'-P-C4' energy: -32.076 flat angles P-C4'-P energy: -26.105 tors. eta vs tors. theta energy: -51.131 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -586.395282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.395282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.534026 (E_RNA) where: Base-Base interactions energy: -431.060 where: short stacking energy: -168.703 Base-Backbone interact. energy: -0.009 local terms energy: -155.464774 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -29.944 flat angles C4'-P-C4' energy: -29.849 flat angles P-C4'-P energy: -25.611 tors. eta vs tors. theta energy: -45.949 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: 3 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -577.278391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.278391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.439341 (E_RNA) where: Base-Base interactions energy: -426.671 where: short stacking energy: -164.426 Base-Backbone interact. energy: -0.002 local terms energy: -154.433890 where: bonds (distance) C4'-P energy: -27.573 bonds (distance) P-C4' energy: -22.134 flat angles C4'-P-C4' energy: -31.924 flat angles P-C4'-P energy: -24.185 tors. eta vs tors. theta energy: -48.617 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.668 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -566.555276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.555276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.730001 (E_RNA) where: Base-Base interactions energy: -408.769 where: short stacking energy: -160.442 Base-Backbone interact. energy: -0.002 local terms energy: -158.959081 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -25.659 flat angles C4'-P-C4' energy: -32.451 flat angles P-C4'-P energy: -24.600 tors. eta vs tors. theta energy: -49.016 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: 5, replica: 10 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -529.468138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.468138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.496163 (E_RNA) where: Base-Base interactions energy: -399.481 where: short stacking energy: -145.758 Base-Backbone interact. energy: 1.709 local terms energy: -132.724672 where: bonds (distance) C4'-P energy: -21.332 bonds (distance) P-C4' energy: -24.749 flat angles C4'-P-C4' energy: -27.918 flat angles P-C4'-P energy: -18.626 tors. eta vs tors. theta energy: -40.098 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: 6, replica: 8 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -509.173526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.173526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.088244 (E_RNA) where: Base-Base interactions energy: -385.409 where: short stacking energy: -143.964 Base-Backbone interact. energy: 2.133 local terms energy: -126.812423 where: bonds (distance) C4'-P energy: -21.425 bonds (distance) P-C4' energy: -24.179 flat angles C4'-P-C4' energy: -25.873 flat angles P-C4'-P energy: -19.884 tors. eta vs tors. theta energy: -35.451 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -502.565358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.565358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.765999 (E_RNA) where: Base-Base interactions energy: -375.459 where: short stacking energy: -143.470 Base-Backbone interact. energy: 2.197 local terms energy: -130.503587 where: bonds (distance) C4'-P energy: -25.636 bonds (distance) P-C4' energy: -27.058 flat angles C4'-P-C4' energy: -25.630 flat angles P-C4'-P energy: -13.189 tors. eta vs tors. theta energy: -38.991 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: 81 Temperature: 1.250000 Total energy: -504.601910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.601910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.015260 (E_RNA) where: Base-Base interactions energy: -376.062 where: short stacking energy: -137.856 Base-Backbone interact. energy: -1.714 local terms energy: -127.589091 where: bonds (distance) C4'-P energy: -21.620 bonds (distance) P-C4' energy: -20.469 flat angles C4'-P-C4' energy: -30.796 flat angles P-C4'-P energy: -16.083 tors. eta vs tors. theta energy: -38.621 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -493.522701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.522701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.036712 (E_RNA) where: Base-Base interactions energy: -357.049 where: short stacking energy: -133.382 Base-Backbone interact. energy: 1.962 local terms energy: -139.949272 where: bonds (distance) C4'-P energy: -27.113 bonds (distance) P-C4' energy: -20.501 flat angles C4'-P-C4' energy: -30.383 flat angles P-C4'-P energy: -21.644 tors. eta vs tors. theta energy: -40.308 Dist. restrs. and SS energy: 1.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -443.575184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.575184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.562398 (E_RNA) where: Base-Base interactions energy: -331.442 where: short stacking energy: -112.991 Base-Backbone interact. energy: -0.779 local terms energy: -116.251072 where: bonds (distance) C4'-P energy: -19.743 bonds (distance) P-C4' energy: -24.226 flat angles C4'-P-C4' energy: -21.733 flat angles P-C4'-P energy: -18.755 tors. eta vs tors. theta energy: -31.794 Dist. restrs. and SS energy: 1.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.909 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -605.262581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.262581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.428992 (E_RNA) where: Base-Base interactions energy: -435.969 where: short stacking energy: -166.900 Base-Backbone interact. energy: -0.001 local terms energy: -169.459480 where: bonds (distance) C4'-P energy: -31.307 bonds (distance) P-C4' energy: -30.812 flat angles C4'-P-C4' energy: -31.870 flat angles P-C4'-P energy: -25.453 tors. eta vs tors. theta energy: -50.018 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -585.731804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.731804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.886111 (E_RNA) where: Base-Base interactions energy: -421.778 where: short stacking energy: -163.770 Base-Backbone interact. energy: -0.002 local terms energy: -164.106214 where: bonds (distance) C4'-P energy: -27.530 bonds (distance) P-C4' energy: -28.408 flat angles C4'-P-C4' energy: -32.796 flat angles P-C4'-P energy: -23.825 tors. eta vs tors. theta energy: -51.547 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: 82 Temperature: 1.000000 Total energy: -582.137515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.137515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.368130 (E_RNA) where: Base-Base interactions energy: -425.962 where: short stacking energy: -165.489 Base-Backbone interact. energy: -0.000 local terms energy: -156.405291 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -27.880 flat angles C4'-P-C4' energy: -33.012 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -50.099 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -565.176054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.176054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.425041 (E_RNA) where: Base-Base interactions energy: -424.490 where: short stacking energy: -167.394 Base-Backbone interact. energy: -0.169 local terms energy: -141.626323 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -19.392 flat angles C4'-P-C4' energy: -27.804 flat angles P-C4'-P energy: -23.434 tors. eta vs tors. theta energy: -43.275 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.860 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -529.963289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.963289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.381060 (E_RNA) where: Base-Base interactions energy: -398.187 where: short stacking energy: -141.371 Base-Backbone interact. energy: -1.100 local terms energy: -131.866725 where: bonds (distance) C4'-P energy: -22.240 bonds (distance) P-C4' energy: -20.293 flat angles C4'-P-C4' energy: -29.607 flat angles P-C4'-P energy: -20.686 tors. eta vs tors. theta energy: -39.040 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.772 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -521.669985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.669985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.332673 (E_RNA) where: Base-Base interactions energy: -391.649 where: short stacking energy: -141.995 Base-Backbone interact. energy: -0.488 local terms energy: -130.195010 where: bonds (distance) C4'-P energy: -27.202 bonds (distance) P-C4' energy: -18.775 flat angles C4'-P-C4' energy: -27.518 flat angles P-C4'-P energy: -19.047 tors. eta vs tors. theta energy: -37.653 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -507.722246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.722246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.253007 (E_RNA) where: Base-Base interactions energy: -374.968 where: short stacking energy: -134.600 Base-Backbone interact. energy: 0.666 local terms energy: -134.138748 where: bonds (distance) C4'-P energy: -20.183 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -29.763 flat angles P-C4'-P energy: -22.193 tors. eta vs tors. theta energy: -37.588 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -493.138209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.138209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.781542 (E_RNA) where: Base-Base interactions energy: -363.399 where: short stacking energy: -131.338 Base-Backbone interact. energy: 0.037 local terms energy: -132.418810 where: bonds (distance) C4'-P energy: -21.720 bonds (distance) P-C4' energy: -28.914 flat angles C4'-P-C4' energy: -26.293 flat angles P-C4'-P energy: -20.259 tors. eta vs tors. theta energy: -35.233 Dist. restrs. and SS energy: 2.643 (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: 1 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -499.125606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.125606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.177634 (E_RNA) where: Base-Base interactions energy: -381.619 where: short stacking energy: -134.304 Base-Backbone interact. energy: 2.483 local terms energy: -121.042029 where: bonds (distance) C4'-P energy: -20.254 bonds (distance) P-C4' energy: -18.688 flat angles C4'-P-C4' energy: -22.435 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -39.521 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: 10, replica: 4 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -428.776802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.776802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.741604 (E_RNA) where: Base-Base interactions energy: -324.694 where: short stacking energy: -120.337 Base-Backbone interact. energy: -0.182 local terms energy: -106.865599 where: bonds (distance) C4'-P energy: -8.716 bonds (distance) P-C4' energy: -24.726 flat angles C4'-P-C4' energy: -25.993 flat angles P-C4'-P energy: -16.949 tors. eta vs tors. theta energy: -30.481 Dist. restrs. and SS energy: 2.965 (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: 9 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -599.219207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.219207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.429483 (E_RNA) where: Base-Base interactions energy: -428.909 where: short stacking energy: -169.538 Base-Backbone interact. energy: -0.001 local terms energy: -170.519267 where: bonds (distance) C4'-P energy: -33.993 bonds (distance) P-C4' energy: -28.941 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -25.140 tors. eta vs tors. theta energy: -51.004 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: 5 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -594.774054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.774054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.063045 (E_RNA) where: Base-Base interactions energy: -424.214 where: short stacking energy: -165.644 Base-Backbone interact. energy: -0.014 local terms energy: -170.835899 where: bonds (distance) C4'-P energy: -33.103 bonds (distance) P-C4' energy: -28.815 flat angles C4'-P-C4' energy: -30.745 flat angles P-C4'-P energy: -25.931 tors. eta vs tors. theta energy: -52.243 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: 3, replica: 2 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -574.547721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.547721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.633744 (E_RNA) where: Base-Base interactions energy: -420.909 where: short stacking energy: -159.929 Base-Backbone interact. energy: -0.003 local terms energy: -153.721100 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -49.143 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -579.146328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.146328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.503443 (E_RNA) where: Base-Base interactions energy: -418.082 where: short stacking energy: -162.305 Base-Backbone interact. energy: -0.010 local terms energy: -162.025873 where: bonds (distance) C4'-P energy: -30.594 bonds (distance) P-C4' energy: -26.666 flat angles C4'-P-C4' energy: -30.128 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -50.817 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.615 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -536.429570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.429570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.951183 (E_RNA) where: Base-Base interactions energy: -397.820 where: short stacking energy: -141.489 Base-Backbone interact. energy: -0.028 local terms energy: -139.437125 where: bonds (distance) C4'-P energy: -20.506 bonds (distance) P-C4' energy: -30.498 flat angles C4'-P-C4' energy: -27.840 flat angles P-C4'-P energy: -18.957 tors. eta vs tors. theta energy: -41.635 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -512.828984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.828984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.721779 (E_RNA) where: Base-Base interactions energy: -376.194 where: short stacking energy: -133.436 Base-Backbone interact. energy: -0.838 local terms energy: -136.690505 where: bonds (distance) C4'-P energy: -20.418 bonds (distance) P-C4' energy: -26.699 flat angles C4'-P-C4' energy: -27.465 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -40.479 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -503.301042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.301042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.593270 (E_RNA) where: Base-Base interactions energy: -374.788 where: short stacking energy: -141.853 Base-Backbone interact. energy: -0.469 local terms energy: -130.336461 where: bonds (distance) C4'-P energy: -14.306 bonds (distance) P-C4' energy: -28.198 flat angles C4'-P-C4' energy: -27.264 flat angles P-C4'-P energy: -24.824 tors. eta vs tors. theta energy: -35.745 Dist. restrs. and SS energy: 2.292 (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: 1 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -506.912084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.912084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.933146 (E_RNA) where: Base-Base interactions energy: -366.171 where: short stacking energy: -139.648 Base-Backbone interact. energy: -0.616 local terms energy: -144.145901 where: bonds (distance) C4'-P energy: -20.790 bonds (distance) P-C4' energy: -25.143 flat angles C4'-P-C4' energy: -34.893 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -40.365 Dist. restrs. and SS energy: 4.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -467.840540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.840540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.736374 (E_RNA) where: Base-Base interactions energy: -355.684 where: short stacking energy: -131.726 Base-Backbone interact. energy: -0.744 local terms energy: -112.308861 where: bonds (distance) C4'-P energy: -16.949 bonds (distance) P-C4' energy: -21.549 flat angles C4'-P-C4' energy: -21.280 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: -34.565 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: 10, replica: 4 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -412.549521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.549521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.577290 (E_RNA) where: Base-Base interactions energy: -303.237 where: short stacking energy: -112.905 Base-Backbone interact. energy: 1.087 local terms energy: -118.426814 where: bonds (distance) C4'-P energy: -24.117 bonds (distance) P-C4' energy: -19.704 flat angles C4'-P-C4' energy: -20.639 flat angles P-C4'-P energy: -19.347 tors. eta vs tors. theta energy: -34.620 Dist. restrs. and SS energy: 8.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -588.515124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.515124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.656732 (E_RNA) where: Base-Base interactions energy: -436.449 where: short stacking energy: -166.397 Base-Backbone interact. energy: -0.123 local terms energy: -152.083976 where: bonds (distance) C4'-P energy: -22.698 bonds (distance) P-C4' energy: -26.853 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -22.339 tors. eta vs tors. theta energy: -48.439 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: 9 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -582.919446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.919446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.042869 (E_RNA) where: Base-Base interactions energy: -426.061 where: short stacking energy: -165.140 Base-Backbone interact. energy: -0.003 local terms energy: -156.978375 where: bonds (distance) C4'-P energy: -25.042 bonds (distance) P-C4' energy: -28.308 flat angles C4'-P-C4' energy: -32.332 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -47.967 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: 3 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -583.244465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.244465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.338942 (E_RNA) where: Base-Base interactions energy: -425.596 where: short stacking energy: -165.543 Base-Backbone interact. energy: -0.003 local terms energy: -158.238571 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -23.348 flat angles C4'-P-C4' energy: -32.152 flat angles P-C4'-P energy: -25.665 tors. eta vs tors. theta energy: -49.754 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -573.959125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.959125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.632987 (E_RNA) where: Base-Base interactions energy: -411.785 where: short stacking energy: -158.533 Base-Backbone interact. energy: -0.008 local terms energy: -162.839572 where: bonds (distance) C4'-P energy: -28.851 bonds (distance) P-C4' energy: -31.738 flat angles C4'-P-C4' energy: -31.896 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: -48.921 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -541.615379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.615379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.004445 (E_RNA) where: Base-Base interactions energy: -404.657 where: short stacking energy: -152.214 Base-Backbone interact. energy: 1.104 local terms energy: -146.904340 where: bonds (distance) C4'-P energy: -27.006 bonds (distance) P-C4' energy: -27.101 flat angles C4'-P-C4' energy: -28.434 flat angles P-C4'-P energy: -21.374 tors. eta vs tors. theta energy: -42.990 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 8.452 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -504.811169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.811169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.204575 (E_RNA) where: Base-Base interactions energy: -380.418 where: short stacking energy: -134.316 Base-Backbone interact. energy: -0.914 local terms energy: -125.872704 where: bonds (distance) C4'-P energy: -22.410 bonds (distance) P-C4' energy: -19.444 flat angles C4'-P-C4' energy: -25.308 flat angles P-C4'-P energy: -19.215 tors. eta vs tors. theta energy: -39.497 Dist. restrs. and SS energy: 2.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -504.479951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.479951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.420594 (E_RNA) where: Base-Base interactions energy: -372.838 where: short stacking energy: -143.449 Base-Backbone interact. energy: 1.727 local terms energy: -134.309513 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -25.207 flat angles C4'-P-C4' energy: -25.066 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -39.519 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -494.597419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.597419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.937467 (E_RNA) where: Base-Base interactions energy: -376.497 where: short stacking energy: -132.932 Base-Backbone interact. energy: -0.056 local terms energy: -118.384778 where: bonds (distance) C4'-P energy: -27.458 bonds (distance) P-C4' energy: -13.831 flat angles C4'-P-C4' energy: -20.205 flat angles P-C4'-P energy: -17.993 tors. eta vs tors. theta energy: -38.898 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: 4 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -457.256604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.256604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.837334 (E_RNA) where: Base-Base interactions energy: -340.475 where: short stacking energy: -126.552 Base-Backbone interact. energy: -0.286 local terms energy: -118.076622 where: bonds (distance) C4'-P energy: -12.802 bonds (distance) P-C4' energy: -21.050 flat angles C4'-P-C4' energy: -30.803 flat angles P-C4'-P energy: -17.770 tors. eta vs tors. theta energy: -35.651 Dist. restrs. and SS energy: 1.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -461.245437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.245437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.142452 (E_RNA) where: Base-Base interactions energy: -337.532 where: short stacking energy: -121.845 Base-Backbone interact. energy: 2.580 local terms energy: -128.189788 where: bonds (distance) C4'-P energy: -24.523 bonds (distance) P-C4' energy: -22.312 flat angles C4'-P-C4' energy: -29.051 flat angles P-C4'-P energy: -15.356 tors. eta vs tors. theta energy: -36.948 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: 85 Temperature: 0.900000 Total energy: -594.708916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.708916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.896450 (E_RNA) where: Base-Base interactions energy: -429.664 where: short stacking energy: -166.656 Base-Backbone interact. energy: -0.002 local terms energy: -165.229900 where: bonds (distance) C4'-P energy: -27.474 bonds (distance) P-C4' energy: -30.609 flat angles C4'-P-C4' energy: -30.574 flat angles P-C4'-P energy: -26.325 tors. eta vs tors. theta energy: -50.248 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: 9 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -589.156711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.156711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.188459 (E_RNA) where: Base-Base interactions energy: -429.571 where: short stacking energy: -164.160 Base-Backbone interact. energy: -0.004 local terms energy: -159.614036 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -27.025 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -25.122 tors. eta vs tors. theta energy: -48.305 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -582.949258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.949258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.237206 (E_RNA) where: Base-Base interactions energy: -414.743 where: short stacking energy: -159.644 Base-Backbone interact. energy: -0.002 local terms energy: -168.491826 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -30.055 flat angles C4'-P-C4' energy: -35.421 flat angles P-C4'-P energy: -27.837 tors. eta vs tors. theta energy: -51.039 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -566.986850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.986850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.128085 (E_RNA) where: Base-Base interactions energy: -421.571 where: short stacking energy: -164.627 Base-Backbone interact. energy: -0.017 local terms energy: -145.540978 where: bonds (distance) C4'-P energy: -27.217 bonds (distance) P-C4' energy: -19.925 flat angles C4'-P-C4' energy: -32.692 flat angles P-C4'-P energy: -20.910 tors. eta vs tors. theta energy: -44.797 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -534.915523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.915523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.082536 (E_RNA) where: Base-Base interactions energy: -404.012 where: short stacking energy: -147.240 Base-Backbone interact. energy: 4.042 local terms energy: -135.112467 where: bonds (distance) C4'-P energy: -19.681 bonds (distance) P-C4' energy: -24.307 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -16.012 tors. eta vs tors. theta energy: -43.816 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: 8 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -509.676769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.676769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.197122 (E_RNA) where: Base-Base interactions energy: -376.274 where: short stacking energy: -135.947 Base-Backbone interact. energy: -0.522 local terms energy: -133.401095 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -25.411 flat angles C4'-P-C4' energy: -29.488 flat angles P-C4'-P energy: -15.704 tors. eta vs tors. theta energy: -39.462 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -505.572251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.572251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.271084 (E_RNA) where: Base-Base interactions energy: -376.071 where: short stacking energy: -143.875 Base-Backbone interact. energy: -1.631 local terms energy: -133.129026 where: bonds (distance) C4'-P energy: -26.037 bonds (distance) P-C4' energy: -29.617 flat angles C4'-P-C4' energy: -20.520 flat angles P-C4'-P energy: -19.743 tors. eta vs tors. theta energy: -37.212 Dist. restrs. and SS energy: 3.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.559 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -501.253197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.253197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.887671 (E_RNA) where: Base-Base interactions energy: -370.403 where: short stacking energy: -141.338 Base-Backbone interact. energy: 2.405 local terms energy: -139.889346 where: bonds (distance) C4'-P energy: -26.389 bonds (distance) P-C4' energy: -26.034 flat angles C4'-P-C4' energy: -26.471 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: -39.452 Dist. restrs. and SS energy: 6.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -470.724949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.724949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.277949 (E_RNA) where: Base-Base interactions energy: -357.307 where: short stacking energy: -130.786 Base-Backbone interact. energy: 0.674 local terms energy: -118.644451 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -17.636 flat angles C4'-P-C4' energy: -24.398 flat angles P-C4'-P energy: -20.801 tors. eta vs tors. theta energy: -34.530 Dist. restrs. and SS energy: 4.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -455.028478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.028478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.627129 (E_RNA) where: Base-Base interactions energy: -334.324 where: short stacking energy: -123.281 Base-Backbone interact. energy: -1.113 local terms energy: -126.190302 where: bonds (distance) C4'-P energy: -21.255 bonds (distance) P-C4' energy: -23.269 flat angles C4'-P-C4' energy: -24.885 flat angles P-C4'-P energy: -17.888 tors. eta vs tors. theta energy: -38.893 Dist. restrs. and SS energy: 6.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -590.392791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.392791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.650841 (E_RNA) where: Base-Base interactions energy: -425.612 where: short stacking energy: -164.577 Base-Backbone interact. energy: -0.291 local terms energy: -164.747932 where: bonds (distance) C4'-P energy: -28.625 bonds (distance) P-C4' energy: -30.097 flat angles C4'-P-C4' energy: -33.663 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -50.835 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: 9 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -588.401406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.401406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.924717 (E_RNA) where: Base-Base interactions energy: -429.170 where: short stacking energy: -161.089 Base-Backbone interact. energy: -0.239 local terms energy: -159.515772 where: bonds (distance) C4'-P energy: -21.799 bonds (distance) P-C4' energy: -27.496 flat angles C4'-P-C4' energy: -32.062 flat angles P-C4'-P energy: -26.345 tors. eta vs tors. theta energy: -51.814 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -574.970345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.970345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.385617 (E_RNA) where: Base-Base interactions energy: -414.370 where: short stacking energy: -157.946 Base-Backbone interact. energy: -0.289 local terms energy: -160.726222 where: bonds (distance) C4'-P energy: -24.892 bonds (distance) P-C4' energy: -31.426 flat angles C4'-P-C4' energy: -32.688 flat angles P-C4'-P energy: -23.241 tors. eta vs tors. theta energy: -48.480 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -578.709085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.709085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.411503 (E_RNA) where: Base-Base interactions energy: -422.854 where: short stacking energy: -164.133 Base-Backbone interact. energy: -0.060 local terms energy: -156.497771 where: bonds (distance) C4'-P energy: -22.777 bonds (distance) P-C4' energy: -26.984 flat angles C4'-P-C4' energy: -33.231 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -51.823 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -541.402348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.402348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.408712 (E_RNA) where: Base-Base interactions energy: -395.085 where: short stacking energy: -146.889 Base-Backbone interact. energy: 0.955 local terms energy: -148.568434 where: bonds (distance) C4'-P energy: -29.017 bonds (distance) P-C4' energy: -26.100 flat angles C4'-P-C4' energy: -31.681 flat angles P-C4'-P energy: -17.735 tors. eta vs tors. theta energy: -44.035 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -504.932460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.932460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.546783 (E_RNA) where: Base-Base interactions energy: -372.031 where: short stacking energy: -142.159 Base-Backbone interact. energy: -0.382 local terms energy: -137.133284 where: bonds (distance) C4'-P energy: -21.766 bonds (distance) P-C4' energy: -20.688 flat angles C4'-P-C4' energy: -28.514 flat angles P-C4'-P energy: -27.048 tors. eta vs tors. theta energy: -39.117 Dist. restrs. and SS energy: 4.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -512.132937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.132937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.001490 (E_RNA) where: Base-Base interactions energy: -375.355 where: short stacking energy: -138.570 Base-Backbone interact. energy: -0.483 local terms energy: -138.163687 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -24.870 flat angles C4'-P-C4' energy: -28.203 flat angles P-C4'-P energy: -17.997 tors. eta vs tors. theta energy: -41.580 Dist. restrs. and SS energy: 1.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -499.879595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.879595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.232499 (E_RNA) where: Base-Base interactions energy: -377.031 where: short stacking energy: -134.080 Base-Backbone interact. energy: -0.301 local terms energy: -125.900540 where: bonds (distance) C4'-P energy: -16.305 bonds (distance) P-C4' energy: -24.645 flat angles C4'-P-C4' energy: -31.135 flat angles P-C4'-P energy: -17.648 tors. eta vs tors. theta energy: -36.168 Dist. restrs. and SS energy: 3.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -451.173738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.173738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.693728 (E_RNA) where: Base-Base interactions energy: -334.414 where: short stacking energy: -119.578 Base-Backbone interact. energy: -0.334 local terms energy: -119.945367 where: bonds (distance) C4'-P energy: -17.437 bonds (distance) P-C4' energy: -21.444 flat angles C4'-P-C4' energy: -27.020 flat angles P-C4'-P energy: -19.885 tors. eta vs tors. theta energy: -34.159 Dist. restrs. and SS energy: 3.520 (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: 4 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -446.408546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.408546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.712949 (E_RNA) where: Base-Base interactions energy: -328.543 where: short stacking energy: -123.085 Base-Backbone interact. energy: -0.124 local terms energy: -124.045636 where: bonds (distance) C4'-P energy: -26.370 bonds (distance) P-C4' energy: -23.952 flat angles C4'-P-C4' energy: -21.843 flat angles P-C4'-P energy: -17.477 tors. eta vs tors. theta energy: -34.403 Dist. restrs. and SS energy: 6.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -601.128270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.128270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.212090 (E_RNA) where: Base-Base interactions energy: -431.425 where: short stacking energy: -165.552 Base-Backbone interact. energy: -0.001 local terms energy: -169.786289 where: bonds (distance) C4'-P energy: -25.533 bonds (distance) P-C4' energy: -29.886 flat angles C4'-P-C4' energy: -35.700 flat angles P-C4'-P energy: -27.742 tors. eta vs tors. theta energy: -50.925 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: 2 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -586.493538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.493538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.691358 (E_RNA) where: Base-Base interactions energy: -420.095 where: short stacking energy: -164.625 Base-Backbone interact. energy: 1.073 local terms energy: -167.669165 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -30.686 flat angles C4'-P-C4' energy: -36.185 flat angles P-C4'-P energy: -26.208 tors. eta vs tors. theta energy: -49.241 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -583.068334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.068334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.272948 (E_RNA) where: Base-Base interactions energy: -421.861 where: short stacking energy: -162.029 Base-Backbone interact. energy: -0.011 local terms energy: -161.400718 where: bonds (distance) C4'-P energy: -32.486 bonds (distance) P-C4' energy: -27.362 flat angles C4'-P-C4' energy: -30.285 flat angles P-C4'-P energy: -21.603 tors. eta vs tors. theta energy: -49.664 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: 3 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -585.498977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.498977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.695683 (E_RNA) where: Base-Base interactions energy: -422.570 where: short stacking energy: -167.118 Base-Backbone interact. energy: -0.004 local terms energy: -163.121483 where: bonds (distance) C4'-P energy: -25.087 bonds (distance) P-C4' energy: -30.212 flat angles C4'-P-C4' energy: -32.215 flat angles P-C4'-P energy: -25.578 tors. eta vs tors. theta energy: -50.029 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -546.498179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.498179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.976534 (E_RNA) where: Base-Base interactions energy: -412.615 where: short stacking energy: -152.262 Base-Backbone interact. energy: -0.214 local terms energy: -134.147302 where: bonds (distance) C4'-P energy: -14.582 bonds (distance) P-C4' energy: -24.687 flat angles C4'-P-C4' energy: -29.347 flat angles P-C4'-P energy: -21.214 tors. eta vs tors. theta energy: -44.318 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: 6, replica: 1 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -517.222455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.222455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.098661 (E_RNA) where: Base-Base interactions energy: -381.873 where: short stacking energy: -144.322 Base-Backbone interact. energy: -1.013 local terms energy: -136.213061 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -25.480 flat angles C4'-P-C4' energy: -30.042 flat angles P-C4'-P energy: -15.126 tors. eta vs tors. theta energy: -39.028 Dist. restrs. and SS energy: 1.876 (S_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: 87 Temperature: 1.200000 Total energy: -484.898542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.898542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.786597 (E_RNA) where: Base-Base interactions energy: -348.845 where: short stacking energy: -127.797 Base-Backbone interact. energy: -0.716 local terms energy: -138.225719 where: bonds (distance) C4'-P energy: -25.864 bonds (distance) P-C4' energy: -25.883 flat angles C4'-P-C4' energy: -29.428 flat angles P-C4'-P energy: -19.534 tors. eta vs tors. theta energy: -37.517 Dist. restrs. and SS energy: 2.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -488.358588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.358588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.805768 (E_RNA) where: Base-Base interactions energy: -359.004 where: short stacking energy: -131.692 Base-Backbone interact. energy: 0.004 local terms energy: -130.805607 where: bonds (distance) C4'-P energy: -22.062 bonds (distance) P-C4' energy: -26.290 flat angles C4'-P-C4' energy: -29.027 flat angles P-C4'-P energy: -19.845 tors. eta vs tors. theta energy: -33.582 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: 9, replica: 6 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -471.322700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.322700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.720400 (E_RNA) where: Base-Base interactions energy: -346.510 where: short stacking energy: -131.652 Base-Backbone interact. energy: -0.769 local terms energy: -128.435111 where: bonds (distance) C4'-P energy: -28.387 bonds (distance) P-C4' energy: -13.555 flat angles C4'-P-C4' energy: -29.310 flat angles P-C4'-P energy: -19.177 tors. eta vs tors. theta energy: -38.006 Dist. restrs. and SS energy: 3.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.994 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -454.865525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.865525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.165983 (E_RNA) where: Base-Base interactions energy: -348.693 where: short stacking energy: -126.474 Base-Backbone interact. energy: 6.271 local terms energy: -114.743498 where: bonds (distance) C4'-P energy: -20.546 bonds (distance) P-C4' energy: -22.204 flat angles C4'-P-C4' energy: -24.310 flat angles P-C4'-P energy: -13.308 tors. eta vs tors. theta energy: -34.375 Dist. restrs. and SS energy: 2.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -597.378546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.378546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.704069 (E_RNA) where: Base-Base interactions energy: -433.351 where: short stacking energy: -163.919 Base-Backbone interact. energy: -0.159 local terms energy: -164.194939 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -26.370 flat angles C4'-P-C4' energy: -33.635 flat angles P-C4'-P energy: -26.573 tors. eta vs tors. theta energy: -50.703 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: 2 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -583.999275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.999275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.057771 (E_RNA) where: Base-Base interactions energy: -421.673 where: short stacking energy: -160.869 Base-Backbone interact. energy: -0.005 local terms energy: -162.379557 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -32.628 flat angles C4'-P-C4' energy: -30.099 flat angles P-C4'-P energy: -24.352 tors. eta vs tors. theta energy: -48.347 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -575.119424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.119424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.279012 (E_RNA) where: Base-Base interactions energy: -411.973 where: short stacking energy: -154.159 Base-Backbone interact. energy: -0.001 local terms energy: -163.305135 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -29.835 flat angles C4'-P-C4' energy: -33.531 flat angles P-C4'-P energy: -27.062 tors. eta vs tors. theta energy: -48.626 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: 3 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -575.118909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.118909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.840044 (E_RNA) where: Base-Base interactions energy: -418.411 where: short stacking energy: -163.702 Base-Backbone interact. energy: -0.003 local terms energy: -159.900378 where: bonds (distance) C4'-P energy: -29.425 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -32.825 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: -51.084 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.474 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -553.596070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.596070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.962973 (E_RNA) where: Base-Base interactions energy: -410.137 where: short stacking energy: -155.482 Base-Backbone interact. energy: -0.186 local terms energy: -143.639718 where: bonds (distance) C4'-P energy: -18.464 bonds (distance) P-C4' energy: -29.432 flat angles C4'-P-C4' energy: -28.670 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -45.788 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -521.414178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.414178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.747317 (E_RNA) where: Base-Base interactions energy: -377.929 where: short stacking energy: -138.594 Base-Backbone interact. energy: -0.560 local terms energy: -148.257621 where: bonds (distance) C4'-P energy: -23.915 bonds (distance) P-C4' energy: -28.527 flat angles C4'-P-C4' energy: -30.132 flat angles P-C4'-P energy: -26.742 tors. eta vs tors. theta energy: -38.942 Dist. restrs. and SS energy: 5.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -481.418479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.418479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.967182 (E_RNA) where: Base-Base interactions energy: -358.907 where: short stacking energy: -132.546 Base-Backbone interact. energy: 0.110 local terms energy: -125.170837 where: bonds (distance) C4'-P energy: -23.873 bonds (distance) P-C4' energy: -23.064 flat angles C4'-P-C4' energy: -26.415 flat angles P-C4'-P energy: -17.001 tors. eta vs tors. theta energy: -34.817 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: 8, replica: 8 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -494.517435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.517435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.667994 (E_RNA) where: Base-Base interactions energy: -370.700 where: short stacking energy: -133.980 Base-Backbone interact. energy: 1.083 local terms energy: -126.050964 where: bonds (distance) C4'-P energy: -21.130 bonds (distance) P-C4' energy: -22.225 flat angles C4'-P-C4' energy: -26.757 flat angles P-C4'-P energy: -17.594 tors. eta vs tors. theta energy: -38.345 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: 4 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -499.623438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.623438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.026600 (E_RNA) where: Base-Base interactions energy: -372.387 where: short stacking energy: -133.603 Base-Backbone interact. energy: 0.761 local terms energy: -128.401127 where: bonds (distance) C4'-P energy: -18.708 bonds (distance) P-C4' energy: -28.348 flat angles C4'-P-C4' energy: -28.592 flat angles P-C4'-P energy: -16.005 tors. eta vs tors. theta energy: -36.748 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -471.318679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.318679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.843924 (E_RNA) where: Base-Base interactions energy: -346.691 where: short stacking energy: -126.415 Base-Backbone interact. energy: 1.520 local terms energy: -129.672488 where: bonds (distance) C4'-P energy: -22.280 bonds (distance) P-C4' energy: -25.664 flat angles C4'-P-C4' energy: -26.444 flat angles P-C4'-P energy: -17.533 tors. eta vs tors. theta energy: -37.750 Dist. restrs. and SS energy: 3.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -599.024648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.024648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.226407 (E_RNA) where: Base-Base interactions energy: -427.933 where: short stacking energy: -164.737 Base-Backbone interact. energy: -0.002 local terms energy: -171.291304 where: bonds (distance) C4'-P energy: -25.673 bonds (distance) P-C4' energy: -32.315 flat angles C4'-P-C4' energy: -35.077 flat angles P-C4'-P energy: -27.502 tors. eta vs tors. theta energy: -50.724 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -578.517794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.517794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.404727 (E_RNA) where: Base-Base interactions energy: -418.944 where: short stacking energy: -162.752 Base-Backbone interact. energy: -0.361 local terms energy: -160.099719 where: bonds (distance) C4'-P energy: -30.269 bonds (distance) P-C4' energy: -26.135 flat angles C4'-P-C4' energy: -28.019 flat angles P-C4'-P energy: -27.435 tors. eta vs tors. theta energy: -48.242 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: 3, replica: 2 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -580.975103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.975103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.376967 (E_RNA) where: Base-Base interactions energy: -423.501 where: short stacking energy: -160.105 Base-Backbone interact. energy: -0.127 local terms energy: -157.749306 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -29.402 flat angles C4'-P-C4' energy: -27.858 flat angles P-C4'-P energy: -25.428 tors. eta vs tors. theta energy: -49.666 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: 10 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -549.430209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.430209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.902079 (E_RNA) where: Base-Base interactions energy: -403.224 where: short stacking energy: -150.869 Base-Backbone interact. energy: -0.035 local terms energy: -146.642931 where: bonds (distance) C4'-P energy: -29.326 bonds (distance) P-C4' energy: -22.960 flat angles C4'-P-C4' energy: -32.442 flat angles P-C4'-P energy: -19.402 tors. eta vs tors. theta energy: -42.512 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -566.163202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.163202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.329766 (E_RNA) where: Base-Base interactions energy: -415.742 where: short stacking energy: -155.949 Base-Backbone interact. energy: -0.002 local terms energy: -150.782166 where: bonds (distance) C4'-P energy: -26.892 bonds (distance) P-C4' energy: -22.424 flat angles C4'-P-C4' energy: -29.932 flat angles P-C4'-P energy: -24.115 tors. eta vs tors. theta energy: -47.420 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -516.631439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.631439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.980699 (E_RNA) where: Base-Base interactions energy: -395.219 where: short stacking energy: -140.466 Base-Backbone interact. energy: -0.288 local terms energy: -123.474345 where: bonds (distance) C4'-P energy: -22.783 bonds (distance) P-C4' energy: -17.804 flat angles C4'-P-C4' energy: -28.918 flat angles P-C4'-P energy: -15.936 tors. eta vs tors. theta energy: -38.033 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: 7, replica: 7 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -481.374887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.374887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.904370 (E_RNA) where: Base-Base interactions energy: -355.850 where: short stacking energy: -125.600 Base-Backbone interact. energy: 0.429 local terms energy: -129.482461 where: bonds (distance) C4'-P energy: -21.674 bonds (distance) P-C4' energy: -25.668 flat angles C4'-P-C4' energy: -28.619 flat angles P-C4'-P energy: -21.555 tors. eta vs tors. theta energy: -31.967 Dist. restrs. and SS energy: 3.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -499.874058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.874058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.202381 (E_RNA) where: Base-Base interactions energy: -371.876 where: short stacking energy: -134.485 Base-Backbone interact. energy: -0.199 local terms energy: -129.730815 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -24.690 flat angles C4'-P-C4' energy: -23.458 flat angles P-C4'-P energy: -17.894 tors. eta vs tors. theta energy: -40.891 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.603 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -501.418279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.418279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.944936 (E_RNA) where: Base-Base interactions energy: -369.558 where: short stacking energy: -127.888 Base-Backbone interact. energy: -1.189 local terms energy: -131.198228 where: bonds (distance) C4'-P energy: -19.239 bonds (distance) P-C4' energy: -25.051 flat angles C4'-P-C4' energy: -23.046 flat angles P-C4'-P energy: -25.823 tors. eta vs tors. theta energy: -38.039 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -484.705481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.705481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.977570 (E_RNA) where: Base-Base interactions energy: -370.898 where: short stacking energy: -142.447 Base-Backbone interact. energy: -0.252 local terms energy: -120.635546 where: bonds (distance) C4'-P energy: -21.061 bonds (distance) P-C4' energy: -22.761 flat angles C4'-P-C4' energy: -24.624 flat angles P-C4'-P energy: -14.615 tors. eta vs tors. theta energy: -37.575 Dist. restrs. and SS energy: 2.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.808 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -594.920566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.920566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.184097 (E_RNA) where: Base-Base interactions energy: -432.561 where: short stacking energy: -165.289 Base-Backbone interact. energy: -0.002 local terms energy: -162.621360 where: bonds (distance) C4'-P energy: -25.435 bonds (distance) P-C4' energy: -28.396 flat angles C4'-P-C4' energy: -35.389 flat angles P-C4'-P energy: -22.697 tors. eta vs tors. theta energy: -50.703 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: 2, replica: 9 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -581.040780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.040780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.288068 (E_RNA) where: Base-Base interactions energy: -420.629 where: short stacking energy: -161.403 Base-Backbone interact. energy: -0.042 local terms energy: -160.616904 where: bonds (distance) C4'-P energy: -31.535 bonds (distance) P-C4' energy: -26.898 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -23.550 tors. eta vs tors. theta energy: -48.059 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: 2 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -588.989368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.989368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.457619 (E_RNA) where: Base-Base interactions energy: -426.756 where: short stacking energy: -162.044 Base-Backbone interact. energy: -0.281 local terms energy: -162.420769 where: bonds (distance) C4'-P energy: -24.199 bonds (distance) P-C4' energy: -32.699 flat angles C4'-P-C4' energy: -32.052 flat angles P-C4'-P energy: -21.394 tors. eta vs tors. theta energy: -52.076 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: 10 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -552.575299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.575299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.900602 (E_RNA) where: Base-Base interactions energy: -401.968 where: short stacking energy: -150.249 Base-Backbone interact. energy: -0.073 local terms energy: -150.859768 where: bonds (distance) C4'-P energy: -26.420 bonds (distance) P-C4' energy: -29.053 flat angles C4'-P-C4' energy: -33.227 flat angles P-C4'-P energy: -13.142 tors. eta vs tors. theta energy: -49.018 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -573.786343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.786343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.200939 (E_RNA) where: Base-Base interactions energy: -422.774 where: short stacking energy: -159.741 Base-Backbone interact. energy: -0.000 local terms energy: -151.426691 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -24.541 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -22.050 tors. eta vs tors. theta energy: -49.073 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: 1 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -519.701776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.701776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.251117 (E_RNA) where: Base-Base interactions energy: -380.776 where: short stacking energy: -143.506 Base-Backbone interact. energy: -1.439 local terms energy: -138.035485 where: bonds (distance) C4'-P energy: -26.129 bonds (distance) P-C4' energy: -24.464 flat angles C4'-P-C4' energy: -31.101 flat angles P-C4'-P energy: -20.090 tors. eta vs tors. theta energy: -36.251 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -501.592647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.592647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.299892 (E_RNA) where: Base-Base interactions energy: -380.321 where: short stacking energy: -138.298 Base-Backbone interact. energy: 0.961 local terms energy: -123.393896 where: bonds (distance) C4'-P energy: -23.098 bonds (distance) P-C4' energy: -15.661 flat angles C4'-P-C4' energy: -29.894 flat angles P-C4'-P energy: -19.844 tors. eta vs tors. theta energy: -34.897 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.454 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -486.214343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.214343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.172167 (E_RNA) where: Base-Base interactions energy: -369.040 where: short stacking energy: -137.169 Base-Backbone interact. energy: -0.807 local terms energy: -118.324993 where: bonds (distance) C4'-P energy: -17.387 bonds (distance) P-C4' energy: -20.485 flat angles C4'-P-C4' energy: -29.149 flat angles P-C4'-P energy: -14.413 tors. eta vs tors. theta energy: -36.891 Dist. restrs. and SS energy: 1.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -497.012595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.012595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.956678 (E_RNA) where: Base-Base interactions energy: -376.377 where: short stacking energy: -132.857 Base-Backbone interact. energy: 5.409 local terms energy: -127.988900 where: bonds (distance) C4'-P energy: -20.962 bonds (distance) P-C4' energy: -22.817 flat angles C4'-P-C4' energy: -23.511 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -38.503 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: 10, replica: 8 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -476.132147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.132147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.369349 (E_RNA) where: Base-Base interactions energy: -353.688 where: short stacking energy: -131.033 Base-Backbone interact. energy: -0.891 local terms energy: -126.790242 where: bonds (distance) C4'-P energy: -22.824 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -25.311 flat angles P-C4'-P energy: -17.560 tors. eta vs tors. theta energy: -36.138 Dist. restrs. and SS energy: 5.237 (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: 5 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -593.942476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.942476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.008896 (E_RNA) where: Base-Base interactions energy: -428.672 where: short stacking energy: -161.974 Base-Backbone interact. energy: 0.517 local terms energy: -165.853505 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -28.533 flat angles C4'-P-C4' energy: -34.285 flat angles P-C4'-P energy: -24.971 tors. eta vs tors. theta energy: -50.187 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: 91 Temperature: 0.950000 Total energy: -582.612114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.612114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.818257 (E_RNA) where: Base-Base interactions energy: -420.669 where: short stacking energy: -161.280 Base-Backbone interact. energy: -0.575 local terms energy: -161.574434 where: bonds (distance) C4'-P energy: -28.155 bonds (distance) P-C4' energy: -30.135 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -22.797 tors. eta vs tors. theta energy: -49.510 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -574.179973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.179973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.687004 (E_RNA) where: Base-Base interactions energy: -416.792 where: short stacking energy: -160.782 Base-Backbone interact. energy: -0.133 local terms energy: -157.762091 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -32.496 flat angles C4'-P-C4' energy: -26.556 flat angles P-C4'-P energy: -25.729 tors. eta vs tors. theta energy: -47.678 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: 10 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -549.704033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.704033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.060000 (E_RNA) where: Base-Base interactions energy: -405.414 where: short stacking energy: -150.029 Base-Backbone interact. energy: 1.601 local terms energy: -146.247668 where: bonds (distance) C4'-P energy: -20.079 bonds (distance) P-C4' energy: -24.762 flat angles C4'-P-C4' energy: -35.705 flat angles P-C4'-P energy: -21.455 tors. eta vs tors. theta energy: -44.247 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -566.869708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.869708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.361185 (E_RNA) where: Base-Base interactions energy: -424.224 where: short stacking energy: -166.778 Base-Backbone interact. energy: -0.003 local terms energy: -143.134337 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -22.270 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -15.902 tors. eta vs tors. theta energy: -49.449 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -511.303881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.303881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.446284 (E_RNA) where: Base-Base interactions energy: -379.730 where: short stacking energy: -140.642 Base-Backbone interact. energy: -1.185 local terms energy: -134.530838 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -23.129 flat angles C4'-P-C4' energy: -29.881 flat angles P-C4'-P energy: -18.824 tors. eta vs tors. theta energy: -38.500 Dist. restrs. and SS energy: 4.142 (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: 4 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -493.620811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.620811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.780908 (E_RNA) where: Base-Base interactions energy: -374.303 where: short stacking energy: -138.909 Base-Backbone interact. energy: -0.042 local terms energy: -124.435655 where: bonds (distance) C4'-P energy: -19.219 bonds (distance) P-C4' energy: -19.898 flat angles C4'-P-C4' energy: -29.755 flat angles P-C4'-P energy: -19.267 tors. eta vs tors. theta energy: -36.296 Dist. restrs. and SS energy: 5.160 (S_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: 91 Temperature: 1.250000 Total energy: -487.215999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.215999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.140136 (E_RNA) where: Base-Base interactions energy: -362.808 where: short stacking energy: -137.108 Base-Backbone interact. energy: -0.337 local terms energy: -125.994877 where: bonds (distance) C4'-P energy: -17.810 bonds (distance) P-C4' energy: -25.391 flat angles C4'-P-C4' energy: -21.498 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -40.452 Dist. restrs. and SS energy: 1.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -463.023850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.023850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.672104 (E_RNA) where: Base-Base interactions energy: -342.103 where: short stacking energy: -123.667 Base-Backbone interact. energy: -1.102 local terms energy: -122.466993 where: bonds (distance) C4'-P energy: -20.889 bonds (distance) P-C4' energy: -22.473 flat angles C4'-P-C4' energy: -30.429 flat angles P-C4'-P energy: -14.193 tors. eta vs tors. theta energy: -34.482 Dist. restrs. and SS energy: 2.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -479.544196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.544196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.829417 (E_RNA) where: Base-Base interactions energy: -350.466 where: short stacking energy: -124.761 Base-Backbone interact. energy: 1.135 local terms energy: -133.498382 where: bonds (distance) C4'-P energy: -27.227 bonds (distance) P-C4' energy: -27.951 flat angles C4'-P-C4' energy: -29.992 flat angles P-C4'-P energy: -10.039 tors. eta vs tors. theta energy: -38.289 Dist. restrs. and SS energy: 3.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -601.211979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.211979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.341929 (E_RNA) where: Base-Base interactions energy: -432.689 where: short stacking energy: -172.445 Base-Backbone interact. energy: -0.003 local terms energy: -168.649460 where: bonds (distance) C4'-P energy: -23.350 bonds (distance) P-C4' energy: -32.942 flat angles C4'-P-C4' energy: -35.232 flat angles P-C4'-P energy: -24.530 tors. eta vs tors. theta energy: -52.595 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -590.507471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.507471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.690791 (E_RNA) where: Base-Base interactions energy: -425.391 where: short stacking energy: -157.685 Base-Backbone interact. energy: -0.001 local terms energy: -165.299287 where: bonds (distance) C4'-P energy: -19.463 bonds (distance) P-C4' energy: -33.318 flat angles C4'-P-C4' energy: -34.348 flat angles P-C4'-P energy: -27.166 tors. eta vs tors. theta energy: -51.004 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -566.955993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.955993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.246604 (E_RNA) where: Base-Base interactions energy: -414.382 where: short stacking energy: -154.100 Base-Backbone interact. energy: -0.214 local terms energy: -152.651116 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -28.220 flat angles C4'-P-C4' energy: -28.360 flat angles P-C4'-P energy: -25.479 tors. eta vs tors. theta energy: -44.841 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: 9 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -565.958529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.958529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.211203 (E_RNA) where: Base-Base interactions energy: -421.093 where: short stacking energy: -159.598 Base-Backbone interact. energy: -0.005 local terms energy: -145.113136 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -21.275 flat angles C4'-P-C4' energy: -32.472 flat angles P-C4'-P energy: -18.935 tors. eta vs tors. theta energy: -47.326 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: 3 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -567.806492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.806492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.188618 (E_RNA) where: Base-Base interactions energy: -430.337 where: short stacking energy: -167.202 Base-Backbone interact. energy: -0.488 local terms energy: -137.363278 where: bonds (distance) C4'-P energy: -16.930 bonds (distance) P-C4' energy: -27.099 flat angles C4'-P-C4' energy: -27.846 flat angles P-C4'-P energy: -17.535 tors. eta vs tors. theta energy: -47.954 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: 92 Temperature: 1.150000 Total energy: -527.153538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.153538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.185600 (E_RNA) where: Base-Base interactions energy: -393.362 where: short stacking energy: -148.813 Base-Backbone interact. energy: 3.187 local terms energy: -138.010533 where: bonds (distance) C4'-P energy: -17.353 bonds (distance) P-C4' energy: -28.663 flat angles C4'-P-C4' energy: -30.656 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -40.772 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -508.391287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.391287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.736722 (E_RNA) where: Base-Base interactions energy: -376.594 where: short stacking energy: -135.738 Base-Backbone interact. energy: 0.329 local terms energy: -132.471838 where: bonds (distance) C4'-P energy: -27.286 bonds (distance) P-C4' energy: -27.075 flat angles C4'-P-C4' energy: -23.452 flat angles P-C4'-P energy: -18.164 tors. eta vs tors. theta energy: -36.495 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -495.694570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.694570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.800628 (E_RNA) where: Base-Base interactions energy: -366.013 where: short stacking energy: -141.675 Base-Backbone interact. energy: -0.085 local terms energy: -132.049363 where: bonds (distance) C4'-P energy: -21.481 bonds (distance) P-C4' energy: -23.945 flat angles C4'-P-C4' energy: -31.061 flat angles P-C4'-P energy: -17.040 tors. eta vs tors. theta energy: -38.522 Dist. restrs. and SS energy: 2.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -468.723621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.723621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.138625 (E_RNA) where: Base-Base interactions energy: -346.136 where: short stacking energy: -128.616 Base-Backbone interact. energy: -0.749 local terms energy: -124.253493 where: bonds (distance) C4'-P energy: -22.907 bonds (distance) P-C4' energy: -25.734 flat angles C4'-P-C4' energy: -25.018 flat angles P-C4'-P energy: -16.902 tors. eta vs tors. theta energy: -33.693 Dist. restrs. and SS energy: 2.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -482.298731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.298731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.331543 (E_RNA) where: Base-Base interactions energy: -352.739 where: short stacking energy: -125.351 Base-Backbone interact. energy: -1.045 local terms energy: -134.547554 where: bonds (distance) C4'-P energy: -27.430 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -28.535 flat angles P-C4'-P energy: -16.404 tors. eta vs tors. theta energy: -36.748 Dist. restrs. and SS energy: 6.033 (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: 93 Temperature: 0.900000 Total energy: -594.543285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.543285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.942585 (E_RNA) where: Base-Base interactions energy: -432.265 where: short stacking energy: -166.487 Base-Backbone interact. energy: -0.013 local terms energy: -162.665175 where: bonds (distance) C4'-P energy: -24.325 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -33.958 flat angles P-C4'-P energy: -28.489 tors. eta vs tors. theta energy: -51.987 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: 2 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -605.622417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.622417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.969649 (E_RNA) where: Base-Base interactions energy: -437.424 where: short stacking energy: -171.923 Base-Backbone interact. energy: -0.001 local terms energy: -168.545020 where: bonds (distance) C4'-P energy: -31.597 bonds (distance) P-C4' energy: -31.826 flat angles C4'-P-C4' energy: -32.225 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -49.421 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -559.932885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.932885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.466325 (E_RNA) where: Base-Base interactions energy: -414.594 where: short stacking energy: -152.438 Base-Backbone interact. energy: -0.496 local terms energy: -145.376501 where: bonds (distance) C4'-P energy: -30.652 bonds (distance) P-C4' energy: -21.320 flat angles C4'-P-C4' energy: -30.849 flat angles P-C4'-P energy: -19.753 tors. eta vs tors. theta energy: -42.803 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -572.684706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.684706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.828900 (E_RNA) where: Base-Base interactions energy: -419.718 where: short stacking energy: -160.342 Base-Backbone interact. energy: -0.001 local terms energy: -153.110002 where: bonds (distance) C4'-P energy: -27.007 bonds (distance) P-C4' energy: -22.576 flat angles C4'-P-C4' energy: -29.439 flat angles P-C4'-P energy: -25.262 tors. eta vs tors. theta energy: -48.826 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -569.279273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.279273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.686552 (E_RNA) where: Base-Base interactions energy: -414.325 where: short stacking energy: -159.682 Base-Backbone interact. energy: -0.282 local terms energy: -155.079416 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -24.798 flat angles C4'-P-C4' energy: -31.580 flat angles P-C4'-P energy: -25.935 tors. eta vs tors. theta energy: -50.875 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -512.187873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.187873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.122250 (E_RNA) where: Base-Base interactions energy: -383.464 where: short stacking energy: -142.365 Base-Backbone interact. energy: -0.647 local terms energy: -134.010848 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -18.743 flat angles C4'-P-C4' energy: -26.027 flat angles P-C4'-P energy: -25.405 tors. eta vs tors. theta energy: -39.364 Dist. restrs. and SS energy: 5.934 (S_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: 93 Temperature: 1.200000 Total energy: -503.103193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.103193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.839543 (E_RNA) where: Base-Base interactions energy: -389.433 where: short stacking energy: -142.013 Base-Backbone interact. energy: -0.551 local terms energy: -113.855318 where: bonds (distance) C4'-P energy: -7.347 bonds (distance) P-C4' energy: -20.130 flat angles C4'-P-C4' energy: -27.849 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -35.242 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -489.608489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.608489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.341379 (E_RNA) where: Base-Base interactions energy: -360.998 where: short stacking energy: -124.009 Base-Backbone interact. energy: 3.789 local terms energy: -134.132475 where: bonds (distance) C4'-P energy: -28.613 bonds (distance) P-C4' energy: -22.762 flat angles C4'-P-C4' energy: -25.881 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -34.905 Dist. restrs. and SS energy: 1.733 (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: 4 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -497.749557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.749557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.653952 (E_RNA) where: Base-Base interactions energy: -361.068 where: short stacking energy: -133.987 Base-Backbone interact. energy: -0.145 local terms energy: -138.440684 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -20.903 flat angles C4'-P-C4' energy: -29.722 flat angles P-C4'-P energy: -23.934 tors. eta vs tors. theta energy: -38.216 Dist. restrs. and SS energy: 1.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -462.723437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.723437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.189827 (E_RNA) where: Base-Base interactions energy: -358.919 where: short stacking energy: -136.209 Base-Backbone interact. energy: -0.531 local terms energy: -108.739299 where: bonds (distance) C4'-P energy: -23.201 bonds (distance) P-C4' energy: -17.598 flat angles C4'-P-C4' energy: -24.015 flat angles P-C4'-P energy: -9.713 tors. eta vs tors. theta energy: -34.212 Dist. restrs. and SS energy: 5.466 (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: 2 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -593.324528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.324528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.444104 (E_RNA) where: Base-Base interactions energy: -432.706 where: short stacking energy: -166.943 Base-Backbone interact. energy: -0.006 local terms energy: -160.732592 where: bonds (distance) C4'-P energy: -25.437 bonds (distance) P-C4' energy: -28.798 flat angles C4'-P-C4' energy: -33.023 flat angles P-C4'-P energy: -25.358 tors. eta vs tors. theta energy: -48.117 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -592.877002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.877002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.071999 (E_RNA) where: Base-Base interactions energy: -427.749 where: short stacking energy: -170.646 Base-Backbone interact. energy: -0.575 local terms energy: -164.747966 where: bonds (distance) C4'-P energy: -33.492 bonds (distance) P-C4' energy: -25.289 flat angles C4'-P-C4' energy: -33.217 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -48.924 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -581.873738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.873738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.156338 (E_RNA) where: Base-Base interactions energy: -434.103 where: short stacking energy: -163.965 Base-Backbone interact. energy: -0.239 local terms energy: -147.814378 where: bonds (distance) C4'-P energy: -21.806 bonds (distance) P-C4' energy: -24.013 flat angles C4'-P-C4' energy: -33.560 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -48.421 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -551.128540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.128540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.074515 (E_RNA) where: Base-Base interactions energy: -406.817 where: short stacking energy: -154.283 Base-Backbone interact. energy: -0.511 local terms energy: -144.746227 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -24.165 flat angles C4'-P-C4' energy: -27.203 flat angles P-C4'-P energy: -25.509 tors. eta vs tors. theta energy: -42.177 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -569.620175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.620175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.977553 (E_RNA) where: Base-Base interactions energy: -422.617 where: short stacking energy: -167.094 Base-Backbone interact. energy: -0.001 local terms energy: -147.359888 where: bonds (distance) C4'-P energy: -20.111 bonds (distance) P-C4' energy: -24.037 flat angles C4'-P-C4' energy: -32.832 flat angles P-C4'-P energy: -20.741 tors. eta vs tors. theta energy: -49.639 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -514.298060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.298060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.043945 (E_RNA) where: Base-Base interactions energy: -375.199 where: short stacking energy: -134.460 Base-Backbone interact. energy: 0.479 local terms energy: -143.323748 where: bonds (distance) C4'-P energy: -27.869 bonds (distance) P-C4' energy: -30.946 flat angles C4'-P-C4' energy: -27.299 flat angles P-C4'-P energy: -18.387 tors. eta vs tors. theta energy: -38.822 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: 7, replica: 7 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -511.063051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.063051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.192260 (E_RNA) where: Base-Base interactions energy: -376.736 where: short stacking energy: -139.807 Base-Backbone interact. energy: -1.794 local terms energy: -133.663128 where: bonds (distance) C4'-P energy: -27.368 bonds (distance) P-C4' energy: -23.851 flat angles C4'-P-C4' energy: -30.028 flat angles P-C4'-P energy: -15.516 tors. eta vs tors. theta energy: -36.900 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: 8, replica: 6 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -491.107430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.107430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.847151 (E_RNA) where: Base-Base interactions energy: -377.182 where: short stacking energy: -134.140 Base-Backbone interact. energy: -0.315 local terms energy: -114.349375 where: bonds (distance) C4'-P energy: -13.369 bonds (distance) P-C4' energy: -19.107 flat angles C4'-P-C4' energy: -28.672 flat angles P-C4'-P energy: -16.472 tors. eta vs tors. theta energy: -36.729 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -485.318929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.318929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.503504 (E_RNA) where: Base-Base interactions energy: -366.541 where: short stacking energy: -138.769 Base-Backbone interact. energy: -1.295 local terms energy: -120.667626 where: bonds (distance) C4'-P energy: -22.532 bonds (distance) P-C4' energy: -16.692 flat angles C4'-P-C4' energy: -26.940 flat angles P-C4'-P energy: -16.032 tors. eta vs tors. theta energy: -38.471 Dist. restrs. and SS energy: 3.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -474.828477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.828477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.993883 (E_RNA) where: Base-Base interactions energy: -343.441 where: short stacking energy: -121.444 Base-Backbone interact. energy: -0.613 local terms energy: -132.939538 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -20.236 flat angles C4'-P-C4' energy: -27.127 flat angles P-C4'-P energy: -19.402 tors. eta vs tors. theta energy: -39.290 Dist. restrs. and SS energy: 2.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -591.975155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.975155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.207946 (E_RNA) where: Base-Base interactions energy: -430.151 where: short stacking energy: -165.921 Base-Backbone interact. energy: -0.004 local terms energy: -162.053065 where: bonds (distance) C4'-P energy: -29.729 bonds (distance) P-C4' energy: -22.881 flat angles C4'-P-C4' energy: -31.257 flat angles P-C4'-P energy: -26.038 tors. eta vs tors. theta energy: -52.149 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -584.442138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.442138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.755148 (E_RNA) where: Base-Base interactions energy: -427.353 where: short stacking energy: -166.573 Base-Backbone interact. energy: -0.593 local terms energy: -156.809011 where: bonds (distance) C4'-P energy: -28.387 bonds (distance) P-C4' energy: -25.448 flat angles C4'-P-C4' energy: -31.219 flat angles P-C4'-P energy: -21.776 tors. eta vs tors. theta energy: -49.979 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -595.790305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.790305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.928431 (E_RNA) where: Base-Base interactions energy: -431.768 where: short stacking energy: -164.923 Base-Backbone interact. energy: -0.002 local terms energy: -164.158165 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -32.930 flat angles C4'-P-C4' energy: -32.706 flat angles P-C4'-P energy: -25.896 tors. eta vs tors. theta energy: -49.268 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: 9 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -571.983318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.983318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.170173 (E_RNA) where: Base-Base interactions energy: -417.188 where: short stacking energy: -157.630 Base-Backbone interact. energy: -0.159 local terms energy: -154.823122 where: bonds (distance) C4'-P energy: -29.610 bonds (distance) P-C4' energy: -20.936 flat angles C4'-P-C4' energy: -32.187 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: -49.865 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: 10 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -543.378411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.378411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.597348 (E_RNA) where: Base-Base interactions energy: -401.894 where: short stacking energy: -157.237 Base-Backbone interact. energy: -0.004 local terms energy: -141.822726 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -22.547 flat angles C4'-P-C4' energy: -29.014 flat angles P-C4'-P energy: -19.101 tors. eta vs tors. theta energy: -46.672 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -509.516258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.516258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.197803 (E_RNA) where: Base-Base interactions energy: -368.094 where: short stacking energy: -136.307 Base-Backbone interact. energy: 1.697 local terms energy: -145.800699 where: bonds (distance) C4'-P energy: -25.306 bonds (distance) P-C4' energy: -26.986 flat angles C4'-P-C4' energy: -29.488 flat angles P-C4'-P energy: -24.231 tors. eta vs tors. theta energy: -39.790 Dist. restrs. and SS energy: 2.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -529.417736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.417736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.910765 (E_RNA) where: Base-Base interactions energy: -399.962 where: short stacking energy: -145.840 Base-Backbone interact. energy: 0.358 local terms energy: -130.306106 where: bonds (distance) C4'-P energy: -23.069 bonds (distance) P-C4' energy: -23.648 flat angles C4'-P-C4' energy: -29.472 flat angles P-C4'-P energy: -16.125 tors. eta vs tors. theta energy: -37.993 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -488.532220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.532220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.376037 (E_RNA) where: Base-Base interactions energy: -367.149 where: short stacking energy: -136.450 Base-Backbone interact. energy: -0.433 local terms energy: -121.793314 where: bonds (distance) C4'-P energy: -17.058 bonds (distance) P-C4' energy: -19.623 flat angles C4'-P-C4' energy: -29.089 flat angles P-C4'-P energy: -18.595 tors. eta vs tors. theta energy: -37.428 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: 9, replica: 6 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -489.612418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.612418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.366818 (E_RNA) where: Base-Base interactions energy: -364.922 where: short stacking energy: -132.539 Base-Backbone interact. energy: -0.078 local terms energy: -128.366938 where: bonds (distance) C4'-P energy: -21.854 bonds (distance) P-C4' energy: -25.620 flat angles C4'-P-C4' energy: -24.483 flat angles P-C4'-P energy: -21.010 tors. eta vs tors. theta energy: -35.399 Dist. restrs. and SS energy: 3.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -479.385921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.385921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.192654 (E_RNA) where: Base-Base interactions energy: -349.270 where: short stacking energy: -127.018 Base-Backbone interact. energy: -0.624 local terms energy: -130.298054 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -20.334 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -18.341 tors. eta vs tors. theta energy: -37.995 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -590.739200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.739200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.856808 (E_RNA) where: Base-Base interactions energy: -427.647 where: short stacking energy: -165.737 Base-Backbone interact. energy: -0.007 local terms energy: -163.202690 where: bonds (distance) C4'-P energy: -24.035 bonds (distance) P-C4' energy: -29.560 flat angles C4'-P-C4' energy: -32.662 flat angles P-C4'-P energy: -25.639 tors. eta vs tors. theta energy: -51.306 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: 2 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -589.921335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.921335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.347971 (E_RNA) where: Base-Base interactions energy: -431.226 where: short stacking energy: -170.351 Base-Backbone interact. energy: -0.001 local terms energy: -159.165858 where: bonds (distance) C4'-P energy: -31.849 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -30.567 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -49.934 Dist. restrs. and SS energy: 0.427 (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: 5 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -590.172238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.172238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.551595 (E_RNA) where: Base-Base interactions energy: -420.401 where: short stacking energy: -165.581 Base-Backbone interact. energy: -0.003 local terms energy: -170.148444 where: bonds (distance) C4'-P energy: -30.173 bonds (distance) P-C4' energy: -30.093 flat angles C4'-P-C4' energy: -33.723 flat angles P-C4'-P energy: -23.778 tors. eta vs tors. theta energy: -52.382 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -579.426294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.426294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.001880 (E_RNA) where: Base-Base interactions energy: -425.333 where: short stacking energy: -166.868 Base-Backbone interact. energy: -0.001 local terms energy: -154.667229 where: bonds (distance) C4'-P energy: -22.240 bonds (distance) P-C4' energy: -26.844 flat angles C4'-P-C4' energy: -32.892 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -51.198 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -549.592873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.592873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.620319 (E_RNA) where: Base-Base interactions energy: -406.186 where: short stacking energy: -150.609 Base-Backbone interact. energy: -0.110 local terms energy: -145.688232 where: bonds (distance) C4'-P energy: -20.518 bonds (distance) P-C4' energy: -26.191 flat angles C4'-P-C4' energy: -30.119 flat angles P-C4'-P energy: -24.510 tors. eta vs tors. theta energy: -44.351 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.364 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -522.027537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.027537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.263910 (E_RNA) where: Base-Base interactions energy: -386.569 where: short stacking energy: -139.465 Base-Backbone interact. energy: 0.575 local terms energy: -136.270261 where: bonds (distance) C4'-P energy: -24.087 bonds (distance) P-C4' energy: -22.698 flat angles C4'-P-C4' energy: -25.766 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -41.815 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -510.127158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.127158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.130767 (E_RNA) where: Base-Base interactions energy: -377.321 where: short stacking energy: -141.678 Base-Backbone interact. energy: 0.318 local terms energy: -135.128659 where: bonds (distance) C4'-P energy: -18.037 bonds (distance) P-C4' energy: -24.993 flat angles C4'-P-C4' energy: -29.965 flat angles P-C4'-P energy: -21.758 tors. eta vs tors. theta energy: -40.376 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: 8, replica: 7 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -495.977742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.977742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.963871 (E_RNA) where: Base-Base interactions energy: -373.158 where: short stacking energy: -132.241 Base-Backbone interact. energy: -0.595 local terms energy: -129.210828 where: bonds (distance) C4'-P energy: -28.649 bonds (distance) P-C4' energy: -22.258 flat angles C4'-P-C4' energy: -20.428 flat angles P-C4'-P energy: -22.605 tors. eta vs tors. theta energy: -35.270 Dist. restrs. and SS energy: 6.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -496.455014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.455014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.154004 (E_RNA) where: Base-Base interactions energy: -369.328 where: short stacking energy: -138.909 Base-Backbone interact. energy: -0.758 local terms energy: -130.067435 where: bonds (distance) C4'-P energy: -26.743 bonds (distance) P-C4' energy: -20.094 flat angles C4'-P-C4' energy: -25.957 flat angles P-C4'-P energy: -21.340 tors. eta vs tors. theta energy: -35.932 Dist. restrs. and SS energy: 3.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -468.950269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.950269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.964082 (E_RNA) where: Base-Base interactions energy: -352.856 where: short stacking energy: -128.163 Base-Backbone interact. energy: -0.341 local terms energy: -116.767086 where: bonds (distance) C4'-P energy: -20.863 bonds (distance) P-C4' energy: -22.443 flat angles C4'-P-C4' energy: -24.011 flat angles P-C4'-P energy: -13.569 tors. eta vs tors. theta energy: -35.880 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: 1, replica: 3 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -593.130715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.130715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.384295 (E_RNA) where: Base-Base interactions energy: -427.917 where: short stacking energy: -162.091 Base-Backbone interact. energy: -0.002 local terms energy: -165.465498 where: bonds (distance) C4'-P energy: -27.589 bonds (distance) P-C4' energy: -31.769 flat angles C4'-P-C4' energy: -32.417 flat angles P-C4'-P energy: -24.174 tors. eta vs tors. theta energy: -49.516 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: 5 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -586.011666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.011666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.219660 (E_RNA) where: Base-Base interactions energy: -425.049 where: short stacking energy: -163.554 Base-Backbone interact. energy: -0.004 local terms energy: -161.167336 where: bonds (distance) C4'-P energy: -27.527 bonds (distance) P-C4' energy: -28.578 flat angles C4'-P-C4' energy: -30.950 flat angles P-C4'-P energy: -24.913 tors. eta vs tors. theta energy: -49.200 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: 97 Temperature: 1.000000 Total energy: -582.505568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.505568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.663375 (E_RNA) where: Base-Base interactions energy: -426.421 where: short stacking energy: -163.765 Base-Backbone interact. energy: -0.002 local terms energy: -156.241105 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -25.648 flat angles C4'-P-C4' energy: -32.596 flat angles P-C4'-P energy: -23.375 tors. eta vs tors. theta energy: -49.077 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -578.013110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.013110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.772781 (E_RNA) where: Base-Base interactions energy: -423.462 where: short stacking energy: -163.084 Base-Backbone interact. energy: -0.002 local terms energy: -155.308823 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -29.391 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: -50.731 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: 5, replica: 10 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -547.004431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.004431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.479393 (E_RNA) where: Base-Base interactions energy: -404.561 where: short stacking energy: -152.176 Base-Backbone interact. energy: 0.832 local terms energy: -145.750536 where: bonds (distance) C4'-P energy: -14.506 bonds (distance) P-C4' energy: -27.721 flat angles C4'-P-C4' energy: -31.570 flat angles P-C4'-P energy: -26.373 tors. eta vs tors. theta energy: -45.581 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: 6, replica: 4 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -524.712704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.712704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.024888 (E_RNA) where: Base-Base interactions energy: -380.280 where: short stacking energy: -140.061 Base-Backbone interact. energy: 4.138 local terms energy: -149.655748 where: bonds (distance) C4'-P energy: -27.578 bonds (distance) P-C4' energy: -28.225 flat angles C4'-P-C4' energy: -30.665 flat angles P-C4'-P energy: -25.057 tors. eta vs tors. theta energy: -38.130 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.772 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -509.253353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.253353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.790837 (E_RNA) where: Base-Base interactions energy: -380.992 where: short stacking energy: -139.397 Base-Backbone interact. energy: -0.222 local terms energy: -128.577041 where: bonds (distance) C4'-P energy: -24.125 bonds (distance) P-C4' energy: -17.745 flat angles C4'-P-C4' energy: -25.763 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -38.635 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -500.856187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.856187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.801834 (E_RNA) where: Base-Base interactions energy: -368.832 where: short stacking energy: -138.101 Base-Backbone interact. energy: 0.394 local terms energy: -135.363110 where: bonds (distance) C4'-P energy: -17.921 bonds (distance) P-C4' energy: -29.066 flat angles C4'-P-C4' energy: -26.906 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: -39.102 Dist. restrs. and SS energy: 2.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -482.994842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.994842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.415469 (E_RNA) where: Base-Base interactions energy: -356.190 where: short stacking energy: -127.016 Base-Backbone interact. energy: 1.434 local terms energy: -134.659646 where: bonds (distance) C4'-P energy: -20.245 bonds (distance) P-C4' energy: -28.041 flat angles C4'-P-C4' energy: -29.750 flat angles P-C4'-P energy: -18.592 tors. eta vs tors. theta energy: -38.032 Dist. restrs. and SS energy: 6.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -483.766712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.766712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.585571 (E_RNA) where: Base-Base interactions energy: -358.423 where: short stacking energy: -129.211 Base-Backbone interact. energy: -0.666 local terms energy: -126.496038 where: bonds (distance) C4'-P energy: -18.547 bonds (distance) P-C4' energy: -25.023 flat angles C4'-P-C4' energy: -27.816 flat angles P-C4'-P energy: -14.216 tors. eta vs tors. theta energy: -40.894 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: 1, replica: 3 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -597.013263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.013263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.160756 (E_RNA) where: Base-Base interactions energy: -433.391 where: short stacking energy: -162.054 Base-Backbone interact. energy: -0.009 local terms energy: -163.760519 where: bonds (distance) C4'-P energy: -28.033 bonds (distance) P-C4' energy: -22.899 flat angles C4'-P-C4' energy: -34.976 flat angles P-C4'-P energy: -28.063 tors. eta vs tors. theta energy: -49.789 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -584.848127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.848127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.290870 (E_RNA) where: Base-Base interactions energy: -424.291 where: short stacking energy: -164.161 Base-Backbone interact. energy: -0.001 local terms energy: -160.998699 where: bonds (distance) C4'-P energy: -32.056 bonds (distance) P-C4' energy: -24.567 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -26.015 tors. eta vs tors. theta energy: -48.862 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -576.910373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.910373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.211285 (E_RNA) where: Base-Base interactions energy: -424.072 where: short stacking energy: -161.039 Base-Backbone interact. energy: -0.042 local terms energy: -153.097147 where: bonds (distance) C4'-P energy: -25.008 bonds (distance) P-C4' energy: -21.441 flat angles C4'-P-C4' energy: -32.717 flat angles P-C4'-P energy: -24.000 tors. eta vs tors. theta energy: -49.932 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: 4, replica: 2 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -587.255781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.255781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.933443 (E_RNA) where: Base-Base interactions energy: -429.874 where: short stacking energy: -168.551 Base-Backbone interact. energy: -0.001 local terms energy: -158.058172 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -26.165 flat angles C4'-P-C4' energy: -32.349 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: -50.001 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: 10 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -561.703602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.703602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.990668 (E_RNA) where: Base-Base interactions energy: -413.189 where: short stacking energy: -160.569 Base-Backbone interact. energy: -0.007 local terms energy: -148.795348 where: bonds (distance) C4'-P energy: -27.703 bonds (distance) P-C4' energy: -21.547 flat angles C4'-P-C4' energy: -28.093 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -47.902 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: 98 Temperature: 1.150000 Total energy: -521.683801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.683801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.059650 (E_RNA) where: Base-Base interactions energy: -386.416 where: short stacking energy: -141.502 Base-Backbone interact. energy: 2.753 local terms energy: -139.396547 where: bonds (distance) C4'-P energy: -26.696 bonds (distance) P-C4' energy: -26.940 flat angles C4'-P-C4' energy: -32.210 flat angles P-C4'-P energy: -12.637 tors. eta vs tors. theta energy: -40.914 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: 7, replica: 6 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -511.457028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.457028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.227510 (E_RNA) where: Base-Base interactions energy: -375.360 where: short stacking energy: -137.012 Base-Backbone interact. energy: -0.668 local terms energy: -136.199353 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -25.868 flat angles C4'-P-C4' energy: -27.922 flat angles P-C4'-P energy: -17.218 tors. eta vs tors. theta energy: -38.849 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -505.942150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.942150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.354042 (E_RNA) where: Base-Base interactions energy: -369.787 where: short stacking energy: -135.213 Base-Backbone interact. energy: -0.794 local terms energy: -137.772754 where: bonds (distance) C4'-P energy: -21.379 bonds (distance) P-C4' energy: -31.120 flat angles C4'-P-C4' energy: -25.573 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -38.651 Dist. restrs. and SS energy: 2.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -500.957079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.957079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.441765 (E_RNA) where: Base-Base interactions energy: -380.283 where: short stacking energy: -133.751 Base-Backbone interact. energy: -0.306 local terms energy: -124.852849 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -16.846 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -12.867 tors. eta vs tors. theta energy: -38.389 Dist. restrs. and SS energy: 4.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -479.601674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.601674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.386736 (E_RNA) where: Base-Base interactions energy: -357.388 where: short stacking energy: -128.169 Base-Backbone interact. energy: -1.131 local terms energy: -123.868161 where: bonds (distance) C4'-P energy: -18.702 bonds (distance) P-C4' energy: -22.379 flat angles C4'-P-C4' energy: -28.637 flat angles P-C4'-P energy: -12.999 tors. eta vs tors. theta energy: -41.151 Dist. restrs. and SS energy: 2.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -584.587775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.587775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.727881 (E_RNA) where: Base-Base interactions energy: -423.772 where: short stacking energy: -163.947 Base-Backbone interact. energy: -0.731 local terms energy: -160.224473 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -33.293 flat angles C4'-P-C4' energy: -29.317 flat angles P-C4'-P energy: -24.541 tors. eta vs tors. theta energy: -49.327 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -588.166471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.166471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.447811 (E_RNA) where: Base-Base interactions energy: -423.620 where: short stacking energy: -165.735 Base-Backbone interact. energy: -0.001 local terms energy: -164.826213 where: bonds (distance) C4'-P energy: -26.807 bonds (distance) P-C4' energy: -32.156 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -24.431 tors. eta vs tors. theta energy: -50.878 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -577.398976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.398976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.982179 (E_RNA) where: Base-Base interactions energy: -411.366 where: short stacking energy: -159.067 Base-Backbone interact. energy: -0.001 local terms energy: -166.615083 where: bonds (distance) C4'-P energy: -28.733 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -31.427 flat angles P-C4'-P energy: -26.560 tors. eta vs tors. theta energy: -51.436 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -575.455014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.455014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.669031 (E_RNA) where: Base-Base interactions energy: -417.964 where: short stacking energy: -159.024 Base-Backbone interact. energy: -0.147 local terms energy: -157.558267 where: bonds (distance) C4'-P energy: -25.330 bonds (distance) P-C4' energy: -32.410 flat angles C4'-P-C4' energy: -31.460 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: -44.857 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: 5, replica: 2 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -563.876754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.876754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.972313 (E_RNA) where: Base-Base interactions energy: -424.642 where: short stacking energy: -164.367 Base-Backbone interact. energy: -0.334 local terms energy: -138.996636 where: bonds (distance) C4'-P energy: -20.923 bonds (distance) P-C4' energy: -27.107 flat angles C4'-P-C4' energy: -26.490 flat angles P-C4'-P energy: -16.346 tors. eta vs tors. theta energy: -48.131 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -519.661553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.661553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.176731 (E_RNA) where: Base-Base interactions energy: -384.992 where: short stacking energy: -145.382 Base-Backbone interact. energy: -0.516 local terms energy: -134.714509 where: bonds (distance) C4'-P energy: -19.901 bonds (distance) P-C4' energy: -23.422 flat angles C4'-P-C4' energy: -28.143 flat angles P-C4'-P energy: -26.548 tors. eta vs tors. theta energy: -36.701 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -502.813263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.813263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.217393 (E_RNA) where: Base-Base interactions energy: -377.615 where: short stacking energy: -145.281 Base-Backbone interact. energy: 0.758 local terms energy: -128.359729 where: bonds (distance) C4'-P energy: -18.730 bonds (distance) P-C4' energy: -25.696 flat angles C4'-P-C4' energy: -24.732 flat angles P-C4'-P energy: -20.439 tors. eta vs tors. theta energy: -38.763 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: 8, replica: 7 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -504.974990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.974990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.533958 (E_RNA) where: Base-Base interactions energy: -381.489 where: short stacking energy: -139.285 Base-Backbone interact. energy: 0.326 local terms energy: -126.370586 where: bonds (distance) C4'-P energy: -23.228 bonds (distance) P-C4' energy: -21.985 flat angles C4'-P-C4' energy: -26.019 flat angles P-C4'-P energy: -16.843 tors. eta vs tors. theta energy: -38.295 Dist. restrs. and SS energy: 2.559 (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: 1 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -485.299181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.299181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.259860 (E_RNA) where: Base-Base interactions energy: -366.562 where: short stacking energy: -139.320 Base-Backbone interact. energy: 2.020 local terms energy: -126.717452 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -22.918 flat angles C4'-P-C4' energy: -31.555 flat angles P-C4'-P energy: -12.531 tors. eta vs tors. theta energy: -35.267 Dist. restrs. and SS energy: 5.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -477.089236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.089236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.678687 (E_RNA) where: Base-Base interactions energy: -354.049 where: short stacking energy: -142.355 Base-Backbone interact. energy: -0.790 local terms energy: -123.839208 where: bonds (distance) C4'-P energy: -20.203 bonds (distance) P-C4' energy: -21.937 flat angles C4'-P-C4' energy: -26.182 flat angles P-C4'-P energy: -17.627 tors. eta vs tors. theta energy: -37.890 Dist. restrs. and SS energy: 1.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -594.090654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.090654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.696166 (E_RNA) where: Base-Base interactions energy: -431.331 where: short stacking energy: -165.294 Base-Backbone interact. energy: -0.000 local terms energy: -163.365094 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -25.806 flat angles C4'-P-C4' energy: -37.375 flat angles P-C4'-P energy: -23.617 tors. eta vs tors. theta energy: -50.883 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -589.594207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.594207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.903409 (E_RNA) where: Base-Base interactions energy: -429.607 where: short stacking energy: -169.304 Base-Backbone interact. energy: -0.002 local terms energy: -160.294114 where: bonds (distance) C4'-P energy: -27.441 bonds (distance) P-C4' energy: -33.829 flat angles C4'-P-C4' energy: -28.055 flat angles P-C4'-P energy: -22.912 tors. eta vs tors. theta energy: -48.057 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: 5 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -581.278863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.278863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.693827 (E_RNA) where: Base-Base interactions energy: -423.847 where: short stacking energy: -167.128 Base-Backbone interact. energy: -0.001 local terms energy: -157.845471 where: bonds (distance) C4'-P energy: -26.609 bonds (distance) P-C4' energy: -22.729 flat angles C4'-P-C4' energy: -32.649 flat angles P-C4'-P energy: -25.958 tors. eta vs tors. theta energy: -49.900 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -575.468019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.468019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.807932 (E_RNA) where: Base-Base interactions energy: -423.845 where: short stacking energy: -162.744 Base-Backbone interact. energy: 0.797 local terms energy: -152.760670 where: bonds (distance) C4'-P energy: -24.332 bonds (distance) P-C4' energy: -25.967 flat angles C4'-P-C4' energy: -29.513 flat angles P-C4'-P energy: -26.789 tors. eta vs tors. theta energy: -46.160 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -526.202627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.202627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.119388 (E_RNA) where: Base-Base interactions energy: -393.629 where: short stacking energy: -137.996 Base-Backbone interact. energy: 3.475 local terms energy: -137.321568 where: bonds (distance) C4'-P energy: -22.734 bonds (distance) P-C4' energy: -29.090 flat angles C4'-P-C4' energy: -31.329 flat angles P-C4'-P energy: -15.904 tors. eta vs tors. theta energy: -38.266 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -554.984643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.984643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.290453 (E_RNA) where: Base-Base interactions energy: -414.319 where: short stacking energy: -156.761 Base-Backbone interact. energy: -0.000 local terms energy: -140.971287 where: bonds (distance) C4'-P energy: -20.178 bonds (distance) P-C4' energy: -19.967 flat angles C4'-P-C4' energy: -32.786 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -47.114 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: 4 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -514.837186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.837186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.906129 (E_RNA) where: Base-Base interactions energy: -380.937 where: short stacking energy: -141.176 Base-Backbone interact. energy: -0.333 local terms energy: -136.636240 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -24.971 flat angles P-C4'-P energy: -22.258 tors. eta vs tors. theta energy: -40.270 Dist. restrs. and SS energy: 3.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -498.427011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.427011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.163155 (E_RNA) where: Base-Base interactions energy: -373.259 where: short stacking energy: -138.018 Base-Backbone interact. energy: -1.117 local terms energy: -124.786819 where: bonds (distance) C4'-P energy: -18.434 bonds (distance) P-C4' energy: -25.074 flat angles C4'-P-C4' energy: -30.599 flat angles P-C4'-P energy: -13.762 tors. eta vs tors. theta energy: -36.917 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: 9, replica: 8 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -485.418979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.418979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.034902 (E_RNA) where: Base-Base interactions energy: -371.713 where: short stacking energy: -127.968 Base-Backbone interact. energy: -0.047 local terms energy: -116.275284 where: bonds (distance) C4'-P energy: -16.689 bonds (distance) P-C4' energy: -20.360 flat angles C4'-P-C4' energy: -22.883 flat angles P-C4'-P energy: -19.681 tors. eta vs tors. theta energy: -36.662 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: 10, replica: 1 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -490.248620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.248620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.558306 (E_RNA) where: Base-Base interactions energy: -359.925 where: short stacking energy: -134.175 Base-Backbone interact. energy: -0.345 local terms energy: -132.288378 where: bonds (distance) C4'-P energy: -21.147 bonds (distance) P-C4' energy: -22.564 flat angles C4'-P-C4' energy: -33.037 flat angles P-C4'-P energy: -16.471 tors. eta vs tors. theta energy: -39.070 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: 1, replica: 3 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -588.445698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.445698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.756358 (E_RNA) where: Base-Base interactions energy: -424.912 where: short stacking energy: -163.320 Base-Backbone interact. energy: -0.006 local terms energy: -163.838757 where: bonds (distance) C4'-P energy: -24.514 bonds (distance) P-C4' energy: -33.580 flat angles C4'-P-C4' energy: -30.745 flat angles P-C4'-P energy: -25.283 tors. eta vs tors. theta energy: -49.717 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: 9 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -595.071813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.071813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.366927 (E_RNA) where: Base-Base interactions energy: -432.037 where: short stacking energy: -165.600 Base-Backbone interact. energy: -0.001 local terms energy: -163.329064 where: bonds (distance) C4'-P energy: -24.950 bonds (distance) P-C4' energy: -32.475 flat angles C4'-P-C4' energy: -31.632 flat angles P-C4'-P energy: -24.863 tors. eta vs tors. theta energy: -49.409 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -577.006974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.006974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.467397 (E_RNA) where: Base-Base interactions energy: -422.479 where: short stacking energy: -165.335 Base-Backbone interact. energy: 0.963 local terms energy: -155.950520 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -27.083 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: -51.967 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: 4, replica: 10 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -569.019599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.019599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.448292 (E_RNA) where: Base-Base interactions energy: -416.192 where: short stacking energy: -163.056 Base-Backbone interact. energy: -0.000 local terms energy: -153.255838 where: bonds (distance) C4'-P energy: -23.653 bonds (distance) P-C4' energy: -23.756 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -24.338 tors. eta vs tors. theta energy: -50.278 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -516.642218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.642218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.352012 (E_RNA) where: Base-Base interactions energy: -383.114 where: short stacking energy: -137.596 Base-Backbone interact. energy: -0.083 local terms energy: -136.154965 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -23.735 flat angles C4'-P-C4' energy: -26.564 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: -39.812 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: 6, replica: 4 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -526.041569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.041569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.889202 (E_RNA) where: Base-Base interactions energy: -383.227 where: short stacking energy: -144.620 Base-Backbone interact. energy: -0.729 local terms energy: -142.933250 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -24.596 flat angles C4'-P-C4' energy: -28.767 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -39.840 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: 7, replica: 2 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -546.126541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.126541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.528011 (E_RNA) where: Base-Base interactions energy: -397.896 where: short stacking energy: -148.096 Base-Backbone interact. energy: -0.001 local terms energy: -148.631551 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -23.990 flat angles C4'-P-C4' energy: -27.596 flat angles P-C4'-P energy: -23.507 tors. eta vs tors. theta energy: -49.529 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -496.196929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.196929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.121149 (E_RNA) where: Base-Base interactions energy: -369.359 where: short stacking energy: -130.858 Base-Backbone interact. energy: 0.149 local terms energy: -127.911384 where: bonds (distance) C4'-P energy: -18.187 bonds (distance) P-C4' energy: -25.526 flat angles C4'-P-C4' energy: -24.990 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -35.812 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -486.041737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.041737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.546207 (E_RNA) where: Base-Base interactions energy: -364.206 where: short stacking energy: -131.968 Base-Backbone interact. energy: -1.810 local terms energy: -123.530526 where: bonds (distance) C4'-P energy: -14.045 bonds (distance) P-C4' energy: -27.104 flat angles C4'-P-C4' energy: -26.842 flat angles P-C4'-P energy: -18.122 tors. eta vs tors. theta energy: -37.418 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: 10, replica: 1 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -478.364490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.364490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.459617 (E_RNA) where: Base-Base interactions energy: -356.435 where: short stacking energy: -128.451 Base-Backbone interact. energy: -0.914 local terms energy: -122.110596 where: bonds (distance) C4'-P energy: -20.298 bonds (distance) P-C4' energy: -18.389 flat angles C4'-P-C4' energy: -27.197 flat angles P-C4'-P energy: -18.678 tors. eta vs tors. theta energy: -37.549 Dist. restrs. and SS energy: 1.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -593.672415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.672415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.908589 (E_RNA) where: Base-Base interactions energy: -431.007 where: short stacking energy: -168.894 Base-Backbone interact. energy: -0.002 local terms energy: -162.899464 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -30.711 flat angles C4'-P-C4' energy: -31.639 flat angles P-C4'-P energy: -23.515 tors. eta vs tors. theta energy: -49.823 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: 3 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -589.349271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.349271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.575237 (E_RNA) where: Base-Base interactions energy: -431.637 where: short stacking energy: -167.042 Base-Backbone interact. energy: -0.002 local terms energy: -158.101451 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -25.860 flat angles C4'-P-C4' energy: -31.946 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -49.507 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -580.468407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.468407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.861573 (E_RNA) where: Base-Base interactions energy: -428.990 where: short stacking energy: -166.931 Base-Backbone interact. energy: -0.001 local terms energy: -151.870024 where: bonds (distance) C4'-P energy: -27.186 bonds (distance) P-C4' energy: -24.136 flat angles C4'-P-C4' energy: -27.247 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -50.190 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -578.499866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.499866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.870622 (E_RNA) where: Base-Base interactions energy: -429.473 where: short stacking energy: -167.565 Base-Backbone interact. energy: -0.001 local terms energy: -149.397243 where: bonds (distance) C4'-P energy: -25.132 bonds (distance) P-C4' energy: -28.469 flat angles C4'-P-C4' energy: -27.681 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -47.546 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -526.480298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.480298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.221086 (E_RNA) where: Base-Base interactions energy: -382.947 where: short stacking energy: -141.538 Base-Backbone interact. energy: -1.079 local terms energy: -145.194921 where: bonds (distance) C4'-P energy: -26.848 bonds (distance) P-C4' energy: -26.203 flat angles C4'-P-C4' energy: -27.106 flat angles P-C4'-P energy: -20.782 tors. eta vs tors. theta energy: -44.256 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: 6, replica: 6 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -527.580951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.580951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.321290 (E_RNA) where: Base-Base interactions energy: -382.393 where: short stacking energy: -142.060 Base-Backbone interact. energy: -1.435 local terms energy: -144.493012 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -25.330 flat angles C4'-P-C4' energy: -33.113 flat angles P-C4'-P energy: -22.638 tors. eta vs tors. theta energy: -40.527 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -504.363176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.363176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.722243 (E_RNA) where: Base-Base interactions energy: -369.368 where: short stacking energy: -139.791 Base-Backbone interact. energy: 0.917 local terms energy: -141.271083 where: bonds (distance) C4'-P energy: -26.045 bonds (distance) P-C4' energy: -32.451 flat angles C4'-P-C4' energy: -29.322 flat angles P-C4'-P energy: -16.435 tors. eta vs tors. theta energy: -37.018 Dist. restrs. and SS energy: 5.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -532.824410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.824410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.439386 (E_RNA) where: Base-Base interactions energy: -402.607 where: short stacking energy: -151.008 Base-Backbone interact. energy: -0.002 local terms energy: -131.011704 where: bonds (distance) C4'-P energy: -14.188 bonds (distance) P-C4' energy: -20.242 flat angles C4'-P-C4' energy: -27.659 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: -47.520 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -489.539698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.539698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.150369 (E_RNA) where: Base-Base interactions energy: -361.084 where: short stacking energy: -135.258 Base-Backbone interact. energy: -0.961 local terms energy: -132.105752 where: bonds (distance) C4'-P energy: -25.682 bonds (distance) P-C4' energy: -25.421 flat angles C4'-P-C4' energy: -24.998 flat angles P-C4'-P energy: -16.483 tors. eta vs tors. theta energy: -39.521 Dist. restrs. and SS energy: 4.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -473.071945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.071945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.358367 (E_RNA) where: Base-Base interactions energy: -349.484 where: short stacking energy: -126.880 Base-Backbone interact. energy: 5.134 local terms energy: -133.008252 where: bonds (distance) C4'-P energy: -23.196 bonds (distance) P-C4' energy: -20.485 flat angles C4'-P-C4' energy: -32.027 flat angles P-C4'-P energy: -20.491 tors. eta vs tors. theta energy: -36.809 Dist. restrs. and SS energy: 4.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -593.754472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.754472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.931951 (E_RNA) where: Base-Base interactions energy: -426.978 where: short stacking energy: -169.735 Base-Backbone interact. energy: -0.598 local terms energy: -166.356073 where: bonds (distance) C4'-P energy: -28.068 bonds (distance) P-C4' energy: -25.808 flat angles C4'-P-C4' energy: -33.951 flat angles P-C4'-P energy: -26.134 tors. eta vs tors. theta energy: -52.396 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -580.814938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.814938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.070609 (E_RNA) where: Base-Base interactions energy: -421.675 where: short stacking energy: -158.321 Base-Backbone interact. energy: -0.001 local terms energy: -159.394076 where: bonds (distance) C4'-P energy: -25.451 bonds (distance) P-C4' energy: -31.245 flat angles C4'-P-C4' energy: -34.116 flat angles P-C4'-P energy: -21.377 tors. eta vs tors. theta energy: -47.205 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: 3 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -577.890625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.890625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.239901 (E_RNA) where: Base-Base interactions energy: -415.324 where: short stacking energy: -161.040 Base-Backbone interact. energy: 0.446 local terms energy: -163.361037 where: bonds (distance) C4'-P energy: -26.474 bonds (distance) P-C4' energy: -30.157 flat angles C4'-P-C4' energy: -32.119 flat angles P-C4'-P energy: -26.078 tors. eta vs tors. theta energy: -48.532 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: 5 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -566.697658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.697658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.018731 (E_RNA) where: Base-Base interactions energy: -411.159 where: short stacking energy: -154.661 Base-Backbone interact. energy: -0.020 local terms energy: -155.839752 where: bonds (distance) C4'-P energy: -26.693 bonds (distance) P-C4' energy: -31.819 flat angles C4'-P-C4' energy: -27.821 flat angles P-C4'-P energy: -23.935 tors. eta vs tors. theta energy: -45.572 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -520.895462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.895462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.218662 (E_RNA) where: Base-Base interactions energy: -385.954 where: short stacking energy: -138.244 Base-Backbone interact. energy: 0.260 local terms energy: -135.587978 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -22.798 flat angles C4'-P-C4' energy: -28.030 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -38.568 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -517.982082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.982082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.938923 (E_RNA) where: Base-Base interactions energy: -375.244 where: short stacking energy: -136.267 Base-Backbone interact. energy: -1.801 local terms energy: -142.893966 where: bonds (distance) C4'-P energy: -28.401 bonds (distance) P-C4' energy: -30.891 flat angles C4'-P-C4' energy: -24.925 flat angles P-C4'-P energy: -20.747 tors. eta vs tors. theta energy: -37.931 Dist. restrs. and SS energy: 1.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -505.625310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.625310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.562188 (E_RNA) where: Base-Base interactions energy: -372.569 where: short stacking energy: -135.634 Base-Backbone interact. energy: -0.570 local terms energy: -133.423387 where: bonds (distance) C4'-P energy: -25.921 bonds (distance) P-C4' energy: -23.272 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -17.272 tors. eta vs tors. theta energy: -37.717 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -521.357110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.357110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.855270 (E_RNA) where: Base-Base interactions energy: -398.494 where: short stacking energy: -152.812 Base-Backbone interact. energy: -0.280 local terms energy: -123.381816 where: bonds (distance) C4'-P energy: -12.561 bonds (distance) P-C4' energy: -17.757 flat angles C4'-P-C4' energy: -26.417 flat angles P-C4'-P energy: -20.098 tors. eta vs tors. theta energy: -46.548 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -488.335082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.335082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.306808 (E_RNA) where: Base-Base interactions energy: -357.507 where: short stacking energy: -139.915 Base-Backbone interact. energy: -0.484 local terms energy: -135.315277 where: bonds (distance) C4'-P energy: -24.101 bonds (distance) P-C4' energy: -27.899 flat angles C4'-P-C4' energy: -28.379 flat angles P-C4'-P energy: -16.361 tors. eta vs tors. theta energy: -38.575 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: 10, replica: 7 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -488.911140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.911140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.232835 (E_RNA) where: Base-Base interactions energy: -365.886 where: short stacking energy: -124.523 Base-Backbone interact. energy: 0.422 local terms energy: -123.768045 where: bonds (distance) C4'-P energy: -19.470 bonds (distance) P-C4' energy: -20.399 flat angles C4'-P-C4' energy: -26.891 flat angles P-C4'-P energy: -18.042 tors. eta vs tors. theta energy: -38.965 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -587.393301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.393301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.499021 (E_RNA) where: Base-Base interactions energy: -431.744 where: short stacking energy: -166.144 Base-Backbone interact. energy: -0.007 local terms energy: -155.747972 where: bonds (distance) C4'-P energy: -18.272 bonds (distance) P-C4' energy: -27.677 flat angles C4'-P-C4' energy: -32.736 flat angles P-C4'-P energy: -26.307 tors. eta vs tors. theta energy: -50.757 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: 9 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -581.388741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.388741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.578941 (E_RNA) where: Base-Base interactions energy: -430.167 where: short stacking energy: -160.437 Base-Backbone interact. energy: -0.043 local terms energy: -151.368092 where: bonds (distance) C4'-P energy: -22.292 bonds (distance) P-C4' energy: -26.698 flat angles C4'-P-C4' energy: -31.783 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -49.277 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -575.978976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.978976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.261180 (E_RNA) where: Base-Base interactions energy: -421.346 where: short stacking energy: -164.357 Base-Backbone interact. energy: -0.002 local terms energy: -154.914043 where: bonds (distance) C4'-P energy: -28.441 bonds (distance) P-C4' energy: -27.686 flat angles C4'-P-C4' energy: -27.401 flat angles P-C4'-P energy: -22.848 tors. eta vs tors. theta energy: -48.538 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: 104 Temperature: 1.050000 Total energy: -581.944264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.944264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.502403 (E_RNA) where: Base-Base interactions energy: -422.475 where: short stacking energy: -165.504 Base-Backbone interact. energy: -0.023 local terms energy: -161.464651 where: bonds (distance) C4'-P energy: -27.929 bonds (distance) P-C4' energy: -28.804 flat angles C4'-P-C4' energy: -33.553 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: -50.340 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.461 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -528.097522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.097522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.209594 (E_RNA) where: Base-Base interactions energy: -391.981 where: short stacking energy: -141.869 Base-Backbone interact. energy: -0.427 local terms energy: -138.123645 where: bonds (distance) C4'-P energy: -24.811 bonds (distance) P-C4' energy: -26.779 flat angles C4'-P-C4' energy: -27.048 flat angles P-C4'-P energy: -19.633 tors. eta vs tors. theta energy: -39.852 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.322 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -518.092532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.092532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.566407 (E_RNA) where: Base-Base interactions energy: -382.056 where: short stacking energy: -140.797 Base-Backbone interact. energy: -0.220 local terms energy: -139.291122 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -23.296 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -20.610 tors. eta vs tors. theta energy: -41.378 Dist. restrs. and SS energy: 3.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -543.112506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.112506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.506408 (E_RNA) where: Base-Base interactions energy: -394.724 where: short stacking energy: -148.503 Base-Backbone interact. energy: -0.002 local terms energy: -148.781132 where: bonds (distance) C4'-P energy: -23.665 bonds (distance) P-C4' energy: -23.860 flat angles C4'-P-C4' energy: -32.204 flat angles P-C4'-P energy: -24.784 tors. eta vs tors. theta energy: -44.269 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -513.965603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.965603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.740761 (E_RNA) where: Base-Base interactions energy: -368.337 where: short stacking energy: -131.117 Base-Backbone interact. energy: -1.490 local terms energy: -146.913456 where: bonds (distance) C4'-P energy: -25.294 bonds (distance) P-C4' energy: -28.209 flat angles C4'-P-C4' energy: -34.421 flat angles P-C4'-P energy: -19.331 tors. eta vs tors. theta energy: -39.658 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: 9, replica: 1 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -491.239792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.239792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.125315 (E_RNA) where: Base-Base interactions energy: -358.068 where: short stacking energy: -128.887 Base-Backbone interact. energy: 1.109 local terms energy: -138.165828 where: bonds (distance) C4'-P energy: -28.169 bonds (distance) P-C4' energy: -21.481 flat angles C4'-P-C4' energy: -27.681 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -39.858 Dist. restrs. and SS energy: 3.886 (S_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: 104 Temperature: 1.350000 Total energy: -473.935481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.935481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.163325 (E_RNA) where: Base-Base interactions energy: -352.000 where: short stacking energy: -129.836 Base-Backbone interact. energy: -0.297 local terms energy: -122.866309 where: bonds (distance) C4'-P energy: -12.283 bonds (distance) P-C4' energy: -23.765 flat angles C4'-P-C4' energy: -26.358 flat angles P-C4'-P energy: -23.381 tors. eta vs tors. theta energy: -37.080 Dist. restrs. and SS energy: 1.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -593.103946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.103946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.318268 (E_RNA) where: Base-Base interactions energy: -428.434 where: short stacking energy: -165.455 Base-Backbone interact. energy: -0.001 local terms energy: -164.883603 where: bonds (distance) C4'-P energy: -27.093 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -33.237 flat angles P-C4'-P energy: -26.373 tors. eta vs tors. theta energy: -50.493 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -592.287523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.287523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.436734 (E_RNA) where: Base-Base interactions energy: -429.623 where: short stacking energy: -166.246 Base-Backbone interact. energy: -0.060 local terms energy: -162.753244 where: bonds (distance) C4'-P energy: -30.536 bonds (distance) P-C4' energy: -29.317 flat angles C4'-P-C4' energy: -31.921 flat angles P-C4'-P energy: -23.150 tors. eta vs tors. theta energy: -47.830 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: 9 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -580.932784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.932784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.121771 (E_RNA) where: Base-Base interactions energy: -428.982 where: short stacking energy: -163.144 Base-Backbone interact. energy: -0.000 local terms energy: -152.139059 where: bonds (distance) C4'-P energy: -19.765 bonds (distance) P-C4' energy: -19.115 flat angles C4'-P-C4' energy: -34.962 flat angles P-C4'-P energy: -26.555 tors. eta vs tors. theta energy: -51.741 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -573.120161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.120161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.497165 (E_RNA) where: Base-Base interactions energy: -421.842 where: short stacking energy: -163.702 Base-Backbone interact. energy: -0.003 local terms energy: -151.652618 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -21.227 flat angles C4'-P-C4' energy: -29.707 flat angles P-C4'-P energy: -27.256 tors. eta vs tors. theta energy: -49.137 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -524.933616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.933616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.924860 (E_RNA) where: Base-Base interactions energy: -382.392 where: short stacking energy: -143.389 Base-Backbone interact. energy: -0.003 local terms energy: -145.530279 where: bonds (distance) C4'-P energy: -28.053 bonds (distance) P-C4' energy: -27.968 flat angles C4'-P-C4' energy: -27.387 flat angles P-C4'-P energy: -19.637 tors. eta vs tors. theta energy: -42.486 Dist. restrs. and SS energy: 2.991 (S_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: 105 Temperature: 1.150000 Total energy: -556.210219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.210219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.685219 (E_RNA) where: Base-Base interactions energy: -422.893 where: short stacking energy: -161.051 Base-Backbone interact. energy: -0.025 local terms energy: -133.767088 where: bonds (distance) C4'-P energy: -27.940 bonds (distance) P-C4' energy: -15.110 flat angles C4'-P-C4' energy: -28.628 flat angles P-C4'-P energy: -12.593 tors. eta vs tors. theta energy: -49.496 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -506.389241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.389241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.877942 (E_RNA) where: Base-Base interactions energy: -379.596 where: short stacking energy: -151.866 Base-Backbone interact. energy: -0.874 local terms energy: -132.408046 where: bonds (distance) C4'-P energy: -19.405 bonds (distance) P-C4' energy: -29.568 flat angles C4'-P-C4' energy: -26.084 flat angles P-C4'-P energy: -18.101 tors. eta vs tors. theta energy: -39.251 Dist. restrs. and SS energy: 6.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -496.173684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.173684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.448020 (E_RNA) where: Base-Base interactions energy: -369.568 where: short stacking energy: -134.842 Base-Backbone interact. energy: -1.542 local terms energy: -126.338640 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -18.620 flat angles C4'-P-C4' energy: -27.105 flat angles P-C4'-P energy: -18.690 tors. eta vs tors. theta energy: -39.337 Dist. restrs. and SS energy: 1.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -494.022988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.022988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.878841 (E_RNA) where: Base-Base interactions energy: -363.105 where: short stacking energy: -133.957 Base-Backbone interact. energy: -0.178 local terms energy: -131.595636 where: bonds (distance) C4'-P energy: -15.800 bonds (distance) P-C4' energy: -24.974 flat angles C4'-P-C4' energy: -27.668 flat angles P-C4'-P energy: -20.181 tors. eta vs tors. theta energy: -42.972 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -471.063764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.063764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.192428 (E_RNA) where: Base-Base interactions energy: -377.169 where: short stacking energy: -135.037 Base-Backbone interact. energy: -0.280 local terms energy: -96.743878 where: bonds (distance) C4'-P energy: -14.137 bonds (distance) P-C4' energy: -12.968 flat angles C4'-P-C4' energy: -19.997 flat angles P-C4'-P energy: -11.510 tors. eta vs tors. theta energy: -38.131 Dist. restrs. and SS energy: 3.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -593.808784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.808784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.462678 (E_RNA) where: Base-Base interactions energy: -430.497 where: short stacking energy: -165.876 Base-Backbone interact. energy: -0.291 local terms energy: -163.674449 where: bonds (distance) C4'-P energy: -32.195 bonds (distance) P-C4' energy: -27.763 flat angles C4'-P-C4' energy: -29.812 flat angles P-C4'-P energy: -23.382 tors. eta vs tors. theta energy: -50.522 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -587.854403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.854403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.160998 (E_RNA) where: Base-Base interactions energy: -424.764 where: short stacking energy: -162.748 Base-Backbone interact. energy: -0.001 local terms energy: -163.396377 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -28.974 flat angles C4'-P-C4' energy: -32.849 flat angles P-C4'-P energy: -24.547 tors. eta vs tors. theta energy: -50.879 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -585.481375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.481375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.800375 (E_RNA) where: Base-Base interactions energy: -425.575 where: short stacking energy: -161.998 Base-Backbone interact. energy: -0.001 local terms energy: -160.996146 where: bonds (distance) C4'-P energy: -29.187 bonds (distance) P-C4' energy: -22.692 flat angles C4'-P-C4' energy: -33.984 flat angles P-C4'-P energy: -23.852 tors. eta vs tors. theta energy: -51.282 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.773 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -574.472626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.472626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.650483 (E_RNA) where: Base-Base interactions energy: -418.125 where: short stacking energy: -157.404 Base-Backbone interact. energy: -0.000 local terms energy: -156.525507 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -33.310 flat angles P-C4'-P energy: -22.692 tors. eta vs tors. theta energy: -49.625 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -560.679983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.679983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.558083 (E_RNA) where: Base-Base interactions energy: -416.456 where: short stacking energy: -158.546 Base-Backbone interact. energy: -0.008 local terms energy: -145.094383 where: bonds (distance) C4'-P energy: -21.398 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -30.781 flat angles P-C4'-P energy: -20.946 tors. eta vs tors. theta energy: -48.495 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: 6, replica: 4 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -514.667188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.667188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.758991 (E_RNA) where: Base-Base interactions energy: -373.760 where: short stacking energy: -135.972 Base-Backbone interact. energy: -0.022 local terms energy: -141.976536 where: bonds (distance) C4'-P energy: -25.893 bonds (distance) P-C4' energy: -23.945 flat angles C4'-P-C4' energy: -31.006 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -38.639 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -492.005060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.005060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.030706 (E_RNA) where: Base-Base interactions energy: -348.039 where: short stacking energy: -128.578 Base-Backbone interact. energy: 0.013 local terms energy: -145.004013 where: bonds (distance) C4'-P energy: -21.662 bonds (distance) P-C4' energy: -32.276 flat angles C4'-P-C4' energy: -26.494 flat angles P-C4'-P energy: -23.405 tors. eta vs tors. theta energy: -41.167 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: 8, replica: 1 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -502.297745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.297745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.781391 (E_RNA) where: Base-Base interactions energy: -380.201 where: short stacking energy: -138.902 Base-Backbone interact. energy: -0.753 local terms energy: -121.827217 where: bonds (distance) C4'-P energy: -25.542 bonds (distance) P-C4' energy: -13.996 flat angles C4'-P-C4' energy: -24.024 flat angles P-C4'-P energy: -19.923 tors. eta vs tors. theta energy: -38.341 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: 7 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -508.004138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.004138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.940796 (E_RNA) where: Base-Base interactions energy: -377.480 where: short stacking energy: -138.906 Base-Backbone interact. energy: 2.498 local terms energy: -134.958596 where: bonds (distance) C4'-P energy: -21.588 bonds (distance) P-C4' energy: -22.094 flat angles C4'-P-C4' energy: -27.869 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -40.320 Dist. restrs. and SS energy: 1.937 (S_DIST_RNA) chem. 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: -490.409775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.409775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.804174 (E_RNA) where: Base-Base interactions energy: -360.988 where: short stacking energy: -127.284 Base-Backbone interact. energy: 0.267 local terms energy: -132.082657 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -15.696 flat angles C4'-P-C4' energy: -25.559 flat angles P-C4'-P energy: -26.490 tors. eta vs tors. theta energy: -38.361 Dist. restrs. and SS energy: 2.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -591.739475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.739475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.038848 (E_RNA) where: Base-Base interactions energy: -426.827 where: short stacking energy: -160.589 Base-Backbone interact. energy: -0.001 local terms energy: -165.211565 where: bonds (distance) C4'-P energy: -28.940 bonds (distance) P-C4' energy: -30.432 flat angles C4'-P-C4' energy: -31.867 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -49.899 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -591.198950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.198950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.507060 (E_RNA) where: Base-Base interactions energy: -424.519 where: short stacking energy: -160.779 Base-Backbone interact. energy: -0.003 local terms energy: -167.063456 where: bonds (distance) C4'-P energy: -27.902 bonds (distance) P-C4' energy: -28.270 flat angles C4'-P-C4' energy: -32.544 flat angles P-C4'-P energy: -26.976 tors. eta vs tors. theta energy: -51.372 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -580.936664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.936664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.060899 (E_RNA) where: Base-Base interactions energy: -421.166 where: short stacking energy: -160.414 Base-Backbone interact. energy: -0.244 local terms energy: -159.650517 where: bonds (distance) C4'-P energy: -24.510 bonds (distance) P-C4' energy: -30.664 flat angles C4'-P-C4' energy: -31.900 flat angles P-C4'-P energy: -24.028 tors. eta vs tors. theta energy: -48.548 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -563.714283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.714283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.013026 (E_RNA) where: Base-Base interactions energy: -416.178 where: short stacking energy: -160.502 Base-Backbone interact. energy: -0.036 local terms energy: -147.798553 where: bonds (distance) C4'-P energy: -21.124 bonds (distance) P-C4' energy: -24.886 flat angles C4'-P-C4' energy: -30.276 flat angles P-C4'-P energy: -23.014 tors. eta vs tors. theta energy: -48.498 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -562.370803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.370803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.456151 (E_RNA) where: Base-Base interactions energy: -401.182 where: short stacking energy: -147.267 Base-Backbone interact. energy: -0.415 local terms energy: -160.859338 where: bonds (distance) C4'-P energy: -27.335 bonds (distance) P-C4' energy: -26.598 flat angles C4'-P-C4' energy: -31.433 flat angles P-C4'-P energy: -26.984 tors. eta vs tors. theta energy: -48.510 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -512.159706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.159706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.264861 (E_RNA) where: Base-Base interactions energy: -373.194 where: short stacking energy: -146.949 Base-Backbone interact. energy: -0.301 local terms energy: -143.200856 where: bonds (distance) C4'-P energy: -22.006 bonds (distance) P-C4' energy: -26.926 flat angles C4'-P-C4' energy: -27.880 flat angles P-C4'-P energy: -25.038 tors. eta vs tors. theta energy: -41.351 Dist. restrs. and SS energy: 3.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.431 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -521.420254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.420254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.073562 (E_RNA) where: Base-Base interactions energy: -387.966 where: short stacking energy: -137.869 Base-Backbone interact. energy: 5.274 local terms energy: -139.381081 where: bonds (distance) C4'-P energy: -25.867 bonds (distance) P-C4' energy: -21.877 flat angles C4'-P-C4' energy: -27.951 flat angles P-C4'-P energy: -22.865 tors. eta vs tors. theta energy: -40.821 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -504.751673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.751673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.903534 (E_RNA) where: Base-Base interactions energy: -362.680 where: short stacking energy: -129.791 Base-Backbone interact. energy: -0.246 local terms energy: -143.977374 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -28.974 flat angles C4'-P-C4' energy: -29.316 flat angles P-C4'-P energy: -18.778 tors. eta vs tors. theta energy: -41.945 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: 9, replica: 1 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -489.238099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.238099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.227268 (E_RNA) where: Base-Base interactions energy: -368.484 where: short stacking energy: -141.648 Base-Backbone interact. energy: -1.844 local terms energy: -124.899028 where: bonds (distance) C4'-P energy: -21.723 bonds (distance) P-C4' energy: -22.179 flat angles C4'-P-C4' energy: -27.088 flat angles P-C4'-P energy: -17.474 tors. eta vs tors. theta energy: -36.435 Dist. restrs. and SS energy: 5.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -472.442929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.442929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.320468 (E_RNA) where: Base-Base interactions energy: -358.518 where: short stacking energy: -132.756 Base-Backbone interact. energy: 2.973 local terms energy: -118.775711 where: bonds (distance) C4'-P energy: -13.973 bonds (distance) P-C4' energy: -20.602 flat angles C4'-P-C4' energy: -23.897 flat angles P-C4'-P energy: -18.837 tors. eta vs tors. theta energy: -41.467 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: 1, replica: 10 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -593.467175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.467175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.766418 (E_RNA) where: Base-Base interactions energy: -427.491 where: short stacking energy: -166.659 Base-Backbone interact. energy: -0.000 local terms energy: -166.519684 where: bonds (distance) C4'-P energy: -26.836 bonds (distance) P-C4' energy: -24.389 flat angles C4'-P-C4' energy: -35.025 flat angles P-C4'-P energy: -28.866 tors. eta vs tors. theta energy: -51.404 Dist. restrs. and SS energy: 0.299 (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: 3 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -578.270038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.270038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.725289 (E_RNA) where: Base-Base interactions energy: -421.925 where: short stacking energy: -154.283 Base-Backbone interact. energy: -0.003 local terms energy: -157.034461 where: bonds (distance) C4'-P energy: -24.493 bonds (distance) P-C4' energy: -30.006 flat angles C4'-P-C4' energy: -32.148 flat angles P-C4'-P energy: -20.835 tors. eta vs tors. theta energy: -49.552 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -580.043805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.043805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.247635 (E_RNA) where: Base-Base interactions energy: -427.013 where: short stacking energy: -166.961 Base-Backbone interact. energy: -0.001 local terms energy: -153.234078 where: bonds (distance) C4'-P energy: -23.268 bonds (distance) P-C4' energy: -24.887 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -26.693 tors. eta vs tors. theta energy: -47.261 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -568.150188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.150188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.677226 (E_RNA) where: Base-Base interactions energy: -418.905 where: short stacking energy: -159.854 Base-Backbone interact. energy: -0.297 local terms energy: -149.475277 where: bonds (distance) C4'-P energy: -21.209 bonds (distance) P-C4' energy: -27.654 flat angles C4'-P-C4' energy: -29.528 flat angles P-C4'-P energy: -22.444 tors. eta vs tors. theta energy: -48.641 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -570.260816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.260816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.656439 (E_RNA) where: Base-Base interactions energy: -426.267 where: short stacking energy: -162.729 Base-Backbone interact. energy: -0.010 local terms energy: -144.379588 where: bonds (distance) C4'-P energy: -20.024 bonds (distance) P-C4' energy: -23.202 flat angles C4'-P-C4' energy: -31.672 flat angles P-C4'-P energy: -18.077 tors. eta vs tors. theta energy: -51.405 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: 4 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -509.022881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.022881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.866197 (E_RNA) where: Base-Base interactions energy: -377.627 where: short stacking energy: -145.828 Base-Backbone interact. energy: 2.122 local terms energy: -136.632307 where: bonds (distance) C4'-P energy: -20.191 bonds (distance) P-C4' energy: -26.609 flat angles C4'-P-C4' energy: -30.731 flat angles P-C4'-P energy: -15.205 tors. eta vs tors. theta energy: -43.896 Dist. restrs. and SS energy: 2.843 (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: 7 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -513.103832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.103832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.869379 (E_RNA) where: Base-Base interactions energy: -383.098 where: short stacking energy: -141.360 Base-Backbone interact. energy: 2.286 local terms energy: -137.057299 where: bonds (distance) C4'-P energy: -14.841 bonds (distance) P-C4' energy: -25.140 flat angles C4'-P-C4' energy: -32.309 flat angles P-C4'-P energy: -25.295 tors. eta vs tors. theta energy: -39.472 Dist. restrs. and SS energy: 4.766 (S_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: 108 Temperature: 1.250000 Total energy: -495.554204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.554204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.774076 (E_RNA) where: Base-Base interactions energy: -359.557 where: short stacking energy: -130.467 Base-Backbone interact. energy: 1.468 local terms energy: -138.685736 where: bonds (distance) C4'-P energy: -21.403 bonds (distance) P-C4' energy: -25.177 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -20.959 tors. eta vs tors. theta energy: -39.242 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: 9, replica: 6 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -507.300207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.300207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.086390 (E_RNA) where: Base-Base interactions energy: -383.999 where: short stacking energy: -139.252 Base-Backbone interact. energy: -0.281 local terms energy: -123.806797 where: bonds (distance) C4'-P energy: -17.533 bonds (distance) P-C4' energy: -23.465 flat angles C4'-P-C4' energy: -26.991 flat angles P-C4'-P energy: -15.901 tors. eta vs tors. theta energy: -39.917 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: 10, replica: 1 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -487.885519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.885519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.271900 (E_RNA) where: Base-Base interactions energy: -361.566 where: short stacking energy: -128.945 Base-Backbone interact. energy: 2.658 local terms energy: -129.363561 where: bonds (distance) C4'-P energy: -26.770 bonds (distance) P-C4' energy: -20.788 flat angles C4'-P-C4' energy: -24.831 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -37.413 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -597.461678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.461678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.965820 (E_RNA) where: Base-Base interactions energy: -430.896 where: short stacking energy: -168.444 Base-Backbone interact. energy: -0.003 local terms energy: -167.067035 where: bonds (distance) C4'-P energy: -30.167 bonds (distance) P-C4' energy: -26.250 flat angles C4'-P-C4' energy: -31.510 flat angles P-C4'-P energy: -29.007 tors. eta vs tors. theta energy: -50.132 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -575.166452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.166452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.632931 (E_RNA) where: Base-Base interactions energy: -416.570 where: short stacking energy: -159.182 Base-Backbone interact. energy: -0.002 local terms energy: -159.060892 where: bonds (distance) C4'-P energy: -27.858 bonds (distance) P-C4' energy: -28.012 flat angles C4'-P-C4' energy: -30.883 flat angles P-C4'-P energy: -23.545 tors. eta vs tors. theta energy: -48.762 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -578.365872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.365872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.965755 (E_RNA) where: Base-Base interactions energy: -414.985 where: short stacking energy: -160.254 Base-Backbone interact. energy: -0.003 local terms energy: -166.544317 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -28.369 flat angles C4'-P-C4' energy: -36.105 flat angles P-C4'-P energy: -24.009 tors. eta vs tors. theta energy: -51.342 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.567 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -567.523777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.523777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.901395 (E_RNA) where: Base-Base interactions energy: -410.156 where: short stacking energy: -157.908 Base-Backbone interact. energy: -0.338 local terms energy: -158.218600 where: bonds (distance) C4'-P energy: -26.047 bonds (distance) P-C4' energy: -27.549 flat angles C4'-P-C4' energy: -32.889 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -49.851 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.811 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -557.693717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.693717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.170562 (E_RNA) where: Base-Base interactions energy: -414.768 where: short stacking energy: -158.684 Base-Backbone interact. energy: -0.249 local terms energy: -143.153635 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -23.609 flat angles C4'-P-C4' energy: -23.607 flat angles P-C4'-P energy: -22.854 tors. eta vs tors. theta energy: -48.307 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -508.863811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.863811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.412475 (E_RNA) where: Base-Base interactions energy: -375.271 where: short stacking energy: -137.029 Base-Backbone interact. energy: 0.926 local terms energy: -136.691638 where: bonds (distance) C4'-P energy: -20.201 bonds (distance) P-C4' energy: -31.244 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -16.965 tors. eta vs tors. theta energy: -38.012 Dist. restrs. and SS energy: 1.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.625 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -509.757008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.757008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.985732 (E_RNA) where: Base-Base interactions energy: -373.896 where: short stacking energy: -139.417 Base-Backbone interact. energy: 0.205 local terms energy: -137.294237 where: bonds (distance) C4'-P energy: -19.107 bonds (distance) P-C4' energy: -28.110 flat angles C4'-P-C4' energy: -26.737 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: -43.190 Dist. restrs. and SS energy: 1.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -490.169634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.169634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.266993 (E_RNA) where: Base-Base interactions energy: -360.271 where: short stacking energy: -134.239 Base-Backbone interact. energy: 0.844 local terms energy: -137.840090 where: bonds (distance) C4'-P energy: -17.462 bonds (distance) P-C4' energy: -28.522 flat angles C4'-P-C4' energy: -29.941 flat angles P-C4'-P energy: -23.373 tors. eta vs tors. theta energy: -38.543 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: 9, replica: 6 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -478.068246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.068246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.814021 (E_RNA) where: Base-Base interactions energy: -356.285 where: short stacking energy: -126.832 Base-Backbone interact. energy: 0.043 local terms energy: -128.571364 where: bonds (distance) C4'-P energy: -22.577 bonds (distance) P-C4' energy: -23.477 flat angles C4'-P-C4' energy: -26.378 flat angles P-C4'-P energy: -19.282 tors. eta vs tors. theta energy: -36.857 Dist. restrs. and SS energy: 6.746 (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: 1 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -480.048800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.048800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.291959 (E_RNA) where: Base-Base interactions energy: -350.988 where: short stacking energy: -128.389 Base-Backbone interact. energy: -1.166 local terms energy: -135.137887 where: bonds (distance) C4'-P energy: -22.467 bonds (distance) P-C4' energy: -18.609 flat angles C4'-P-C4' energy: -32.490 flat angles P-C4'-P energy: -21.340 tors. eta vs tors. theta energy: -40.232 Dist. restrs. and SS energy: 7.243 (S_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: 110 Temperature: 0.900000 Total energy: -597.014118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.014118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.321330 (E_RNA) where: Base-Base interactions energy: -427.514 where: short stacking energy: -168.187 Base-Backbone interact. energy: -0.000 local terms energy: -170.839273 where: bonds (distance) C4'-P energy: -30.548 bonds (distance) P-C4' energy: -28.585 flat angles C4'-P-C4' energy: -34.885 flat angles P-C4'-P energy: -25.623 tors. eta vs tors. theta energy: -51.198 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.032 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -574.444165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.444165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.971251 (E_RNA) where: Base-Base interactions energy: -428.736 where: short stacking energy: -166.744 Base-Backbone interact. energy: -0.045 local terms energy: -146.190299 where: bonds (distance) C4'-P energy: -29.969 bonds (distance) P-C4' energy: -13.785 flat angles C4'-P-C4' energy: -29.567 flat angles P-C4'-P energy: -22.364 tors. eta vs tors. theta energy: -50.506 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -575.293930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.293930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.706261 (E_RNA) where: Base-Base interactions energy: -418.011 where: short stacking energy: -162.397 Base-Backbone interact. energy: -0.002 local terms energy: -157.693389 where: bonds (distance) C4'-P energy: -29.257 bonds (distance) P-C4' energy: -29.756 flat angles C4'-P-C4' energy: -29.874 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -47.374 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -576.947311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.947311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.156302 (E_RNA) where: Base-Base interactions energy: -428.781 where: short stacking energy: -167.515 Base-Backbone interact. energy: -0.003 local terms energy: -151.329501 where: bonds (distance) C4'-P energy: -25.227 bonds (distance) P-C4' energy: -26.195 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -19.072 tors. eta vs tors. theta energy: -50.696 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.958 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -564.447433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.447433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.923874 (E_RNA) where: Base-Base interactions energy: -412.586 where: short stacking energy: -157.947 Base-Backbone interact. energy: 0.807 local terms energy: -153.576899 where: bonds (distance) C4'-P energy: -27.240 bonds (distance) P-C4' energy: -29.987 flat angles C4'-P-C4' energy: -29.568 flat angles P-C4'-P energy: -17.265 tors. eta vs tors. theta energy: -49.516 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -515.063284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.063284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.579383 (E_RNA) where: Base-Base interactions energy: -378.966 where: short stacking energy: -138.797 Base-Backbone interact. energy: 3.726 local terms energy: -141.827263 where: bonds (distance) C4'-P energy: -26.716 bonds (distance) P-C4' energy: -23.389 flat angles C4'-P-C4' energy: -24.240 flat angles P-C4'-P energy: -24.853 tors. eta vs tors. theta energy: -42.629 Dist. restrs. and SS energy: 1.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.488 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -496.603334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.603334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.007170 (E_RNA) where: Base-Base interactions energy: -369.689 where: short stacking energy: -129.852 Base-Backbone interact. energy: -0.771 local terms energy: -127.547609 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -21.824 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -17.059 tors. eta vs tors. theta energy: -36.030 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: 8, replica: 7 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -496.973520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.973520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.370586 (E_RNA) where: Base-Base interactions energy: -362.099 where: short stacking energy: -128.882 Base-Backbone interact. energy: -0.835 local terms energy: -137.436223 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -21.321 flat angles C4'-P-C4' energy: -26.821 flat angles P-C4'-P energy: -25.089 tors. eta vs tors. theta energy: -36.443 Dist. restrs. and SS energy: 3.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -483.599935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.599935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.209555 (E_RNA) where: Base-Base interactions energy: -351.334 where: short stacking energy: -129.909 Base-Backbone interact. energy: -1.283 local terms energy: -135.593149 where: bonds (distance) C4'-P energy: -20.719 bonds (distance) P-C4' energy: -25.916 flat angles C4'-P-C4' energy: -30.035 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -39.019 Dist. restrs. and SS energy: 4.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -468.925737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.925737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.833603 (E_RNA) where: Base-Base interactions energy: -353.201 where: short stacking energy: -127.481 Base-Backbone interact. energy: 0.634 local terms energy: -119.266826 where: bonds (distance) C4'-P energy: -15.110 bonds (distance) P-C4' energy: -26.713 flat angles C4'-P-C4' energy: -25.381 flat angles P-C4'-P energy: -17.399 tors. eta vs tors. theta energy: -34.664 Dist. restrs. and SS energy: 2.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -590.799338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.799338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.933628 (E_RNA) where: Base-Base interactions energy: -432.646 where: short stacking energy: -167.145 Base-Backbone interact. energy: -0.003 local terms energy: -159.619987 where: bonds (distance) C4'-P energy: -21.139 bonds (distance) P-C4' energy: -29.000 flat angles C4'-P-C4' energy: -34.240 flat angles P-C4'-P energy: -24.363 tors. eta vs tors. theta energy: -50.878 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.335 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -571.763363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.763363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.191495 (E_RNA) where: Base-Base interactions energy: -413.650 where: short stacking energy: -159.895 Base-Backbone interact. energy: -0.018 local terms energy: -158.523120 where: bonds (distance) C4'-P energy: -29.861 bonds (distance) P-C4' energy: -27.622 flat angles C4'-P-C4' energy: -28.776 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -51.352 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: 3, replica: 9 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -576.338735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.338735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.403231 (E_RNA) where: Base-Base interactions energy: -419.473 where: short stacking energy: -155.806 Base-Backbone interact. energy: -0.002 local terms energy: -156.928833 where: bonds (distance) C4'-P energy: -24.561 bonds (distance) P-C4' energy: -26.454 flat angles C4'-P-C4' energy: -33.439 flat angles P-C4'-P energy: -22.509 tors. eta vs tors. theta energy: -49.966 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -574.271302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.271302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.485260 (E_RNA) where: Base-Base interactions energy: -420.909 where: short stacking energy: -160.856 Base-Backbone interact. energy: -0.001 local terms energy: -153.575096 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -27.386 flat angles C4'-P-C4' energy: -27.500 flat angles P-C4'-P energy: -22.719 tors. eta vs tors. theta energy: -50.895 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: 111 Temperature: 1.100000 Total energy: -564.490498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.490498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.858277 (E_RNA) where: Base-Base interactions energy: -419.555 where: short stacking energy: -160.131 Base-Backbone interact. energy: -0.018 local terms energy: -147.170665 where: bonds (distance) C4'-P energy: -22.408 bonds (distance) P-C4' energy: -27.083 flat angles C4'-P-C4' energy: -34.095 flat angles P-C4'-P energy: -13.257 tors. eta vs tors. theta energy: -50.327 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.886 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -515.683751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.683751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.381092 (E_RNA) where: Base-Base interactions energy: -380.650 where: short stacking energy: -142.208 Base-Backbone interact. energy: 1.627 local terms energy: -139.358496 where: bonds (distance) C4'-P energy: -30.379 bonds (distance) P-C4' energy: -21.369 flat angles C4'-P-C4' energy: -29.601 flat angles P-C4'-P energy: -18.010 tors. eta vs tors. theta energy: -39.999 Dist. restrs. and SS energy: 2.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -515.503874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.503874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.253462 (E_RNA) where: Base-Base interactions energy: -380.104 where: short stacking energy: -138.837 Base-Backbone interact. energy: -0.572 local terms energy: -135.576685 where: bonds (distance) C4'-P energy: -21.715 bonds (distance) P-C4' energy: -25.070 flat angles C4'-P-C4' energy: -27.932 flat angles P-C4'-P energy: -19.898 tors. eta vs tors. theta energy: -40.961 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: 8, replica: 1 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -490.489813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.489813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.835548 (E_RNA) where: Base-Base interactions energy: -362.037 where: short stacking energy: -132.405 Base-Backbone interact. energy: -0.976 local terms energy: -128.822512 where: bonds (distance) C4'-P energy: -24.793 bonds (distance) P-C4' energy: -19.545 flat angles C4'-P-C4' energy: -25.557 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -38.063 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: 9, replica: 7 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -468.185830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.185830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.826405 (E_RNA) where: Base-Base interactions energy: -351.285 where: short stacking energy: -128.668 Base-Backbone interact. energy: -0.707 local terms energy: -118.834237 where: bonds (distance) C4'-P energy: -20.812 bonds (distance) P-C4' energy: -19.389 flat angles C4'-P-C4' energy: -26.375 flat angles P-C4'-P energy: -14.373 tors. eta vs tors. theta energy: -37.885 Dist. restrs. and SS energy: 2.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -462.282480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.282480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.751457 (E_RNA) where: Base-Base interactions energy: -350.880 where: short stacking energy: -124.303 Base-Backbone interact. energy: 0.326 local terms energy: -114.197454 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -14.892 flat angles C4'-P-C4' energy: -24.385 flat angles P-C4'-P energy: -13.758 tors. eta vs tors. theta energy: -37.123 Dist. restrs. and SS energy: 2.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -589.811255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.811255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.573172 (E_RNA) where: Base-Base interactions energy: -428.113 where: short stacking energy: -166.948 Base-Backbone interact. energy: -0.020 local terms energy: -162.440070 where: bonds (distance) C4'-P energy: -29.087 bonds (distance) P-C4' energy: -27.583 flat angles C4'-P-C4' energy: -26.017 flat angles P-C4'-P energy: -28.239 tors. eta vs tors. theta energy: -51.514 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -590.693197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.693197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.232464 (E_RNA) where: Base-Base interactions energy: -427.026 where: short stacking energy: -163.757 Base-Backbone interact. energy: -0.001 local terms energy: -164.422332 where: bonds (distance) C4'-P energy: -26.883 bonds (distance) P-C4' energy: -30.950 flat angles C4'-P-C4' energy: -32.313 flat angles P-C4'-P energy: -24.850 tors. eta vs tors. theta energy: -49.425 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -582.959952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.959952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.125504 (E_RNA) where: Base-Base interactions energy: -425.728 where: short stacking energy: -164.869 Base-Backbone interact. energy: -0.006 local terms energy: -157.607871 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -28.568 flat angles C4'-P-C4' energy: -30.508 flat angles P-C4'-P energy: -20.531 tors. eta vs tors. theta energy: -51.626 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -570.176939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.176939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.519501 (E_RNA) where: Base-Base interactions energy: -416.102 where: short stacking energy: -161.372 Base-Backbone interact. energy: -0.001 local terms energy: -154.416651 where: bonds (distance) C4'-P energy: -25.888 bonds (distance) P-C4' energy: -25.672 flat angles C4'-P-C4' energy: -28.577 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -49.851 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -529.123788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.123788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.518023 (E_RNA) where: Base-Base interactions energy: -389.809 where: short stacking energy: -146.652 Base-Backbone interact. energy: -0.404 local terms energy: -139.305283 where: bonds (distance) C4'-P energy: -26.466 bonds (distance) P-C4' energy: -20.340 flat angles C4'-P-C4' energy: -30.491 flat angles P-C4'-P energy: -20.100 tors. eta vs tors. theta energy: -41.908 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -554.341339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.341339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.676245 (E_RNA) where: Base-Base interactions energy: -407.887 where: short stacking energy: -162.482 Base-Backbone interact. energy: -0.001 local terms energy: -150.396097 where: bonds (distance) C4'-P energy: -15.613 bonds (distance) P-C4' energy: -30.699 flat angles C4'-P-C4' energy: -30.923 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -50.280 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.608 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -504.952419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.952419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.879057 (E_RNA) where: Base-Base interactions energy: -378.406 where: short stacking energy: -134.274 Base-Backbone interact. energy: -1.102 local terms energy: -126.371206 where: bonds (distance) C4'-P energy: -21.466 bonds (distance) P-C4' energy: -21.104 flat angles C4'-P-C4' energy: -29.266 flat angles P-C4'-P energy: -15.941 tors. eta vs tors. theta energy: -38.594 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -499.592492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.592492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.785215 (E_RNA) where: Base-Base interactions energy: -365.668 where: short stacking energy: -139.083 Base-Backbone interact. energy: -1.406 local terms energy: -134.711520 where: bonds (distance) C4'-P energy: -20.805 bonds (distance) P-C4' energy: -26.740 flat angles C4'-P-C4' energy: -27.501 flat angles P-C4'-P energy: -20.322 tors. eta vs tors. theta energy: -39.343 Dist. restrs. and SS energy: 2.193 (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: 6 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -479.438840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.438840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.978888 (E_RNA) where: Base-Base interactions energy: -359.676 where: short stacking energy: -129.078 Base-Backbone interact. energy: -0.033 local terms energy: -125.269912 where: bonds (distance) C4'-P energy: -24.290 bonds (distance) P-C4' energy: -23.450 flat angles C4'-P-C4' energy: -25.673 flat angles P-C4'-P energy: -17.565 tors. eta vs tors. theta energy: -34.292 Dist. restrs. and SS energy: 5.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -491.781360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.781360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.307907 (E_RNA) where: Base-Base interactions energy: -359.274 where: short stacking energy: -132.089 Base-Backbone interact. energy: -0.301 local terms energy: -133.732771 where: bonds (distance) C4'-P energy: -23.944 bonds (distance) P-C4' energy: -21.206 flat angles C4'-P-C4' energy: -28.762 flat angles P-C4'-P energy: -18.191 tors. eta vs tors. theta energy: -41.631 Dist. restrs. and SS energy: 1.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -592.699377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.699377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.945937 (E_RNA) where: Base-Base interactions energy: -426.747 where: short stacking energy: -164.998 Base-Backbone interact. energy: -0.008 local terms energy: -166.190905 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -31.388 flat angles C4'-P-C4' energy: -32.668 flat angles P-C4'-P energy: -27.619 tors. eta vs tors. theta energy: -50.935 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -585.055478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.055478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.744958 (E_RNA) where: Base-Base interactions energy: -429.392 where: short stacking energy: -163.955 Base-Backbone interact. energy: -0.307 local terms energy: -156.046304 where: bonds (distance) C4'-P energy: -20.781 bonds (distance) P-C4' energy: -26.543 flat angles C4'-P-C4' energy: -35.705 flat angles P-C4'-P energy: -25.001 tors. eta vs tors. theta energy: -48.016 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: 3, replica: 10 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -577.594758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.594758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.871085 (E_RNA) where: Base-Base interactions energy: -421.414 where: short stacking energy: -161.171 Base-Backbone interact. energy: -0.001 local terms energy: -157.050554 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -33.403 flat angles C4'-P-C4' energy: -28.272 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -48.954 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.595 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -575.552075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.552075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.834388 (E_RNA) where: Base-Base interactions energy: -411.375 where: short stacking energy: -158.323 Base-Backbone interact. energy: -0.002 local terms energy: -164.823518 where: bonds (distance) C4'-P energy: -27.749 bonds (distance) P-C4' energy: -32.450 flat angles C4'-P-C4' energy: -29.759 flat angles P-C4'-P energy: -24.435 tors. eta vs tors. theta energy: -50.430 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -529.266142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.266142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.688638 (E_RNA) where: Base-Base interactions energy: -382.517 where: short stacking energy: -143.886 Base-Backbone interact. energy: -0.911 local terms energy: -148.259858 where: bonds (distance) C4'-P energy: -22.012 bonds (distance) P-C4' energy: -29.707 flat angles C4'-P-C4' energy: -32.767 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -41.622 Dist. restrs. and SS energy: 2.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -566.196202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.196202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.675142 (E_RNA) where: Base-Base interactions energy: -412.032 where: short stacking energy: -159.487 Base-Backbone interact. energy: -0.172 local terms energy: -154.471081 where: bonds (distance) C4'-P energy: -24.849 bonds (distance) P-C4' energy: -25.321 flat angles C4'-P-C4' energy: -34.108 flat angles P-C4'-P energy: -19.712 tors. eta vs tors. theta energy: -50.482 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -508.676958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.676958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.575422 (E_RNA) where: Base-Base interactions energy: -377.420 where: short stacking energy: -136.681 Base-Backbone interact. energy: -0.614 local terms energy: -132.541789 where: bonds (distance) C4'-P energy: -17.780 bonds (distance) P-C4' energy: -28.728 flat angles C4'-P-C4' energy: -24.527 flat angles P-C4'-P energy: -21.161 tors. eta vs tors. theta energy: -40.345 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: 8, replica: 6 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -482.505577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.505577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.323961 (E_RNA) where: Base-Base interactions energy: -358.782 where: short stacking energy: -125.120 Base-Backbone interact. energy: 0.142 local terms energy: -133.213638 where: bonds (distance) C4'-P energy: -21.114 bonds (distance) P-C4' energy: -33.496 flat angles C4'-P-C4' energy: -23.424 flat angles P-C4'-P energy: -20.071 tors. eta vs tors. theta energy: -35.109 Dist. restrs. and SS energy: 5.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.530 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -489.752643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.752643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.896355 (E_RNA) where: Base-Base interactions energy: -365.060 where: short stacking energy: -131.928 Base-Backbone interact. energy: 1.583 local terms energy: -127.463348 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -18.797 flat angles C4'-P-C4' energy: -27.676 flat angles P-C4'-P energy: -19.816 tors. eta vs tors. theta energy: -40.309 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -476.371463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.371463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.806927 (E_RNA) where: Base-Base interactions energy: -350.937 where: short stacking energy: -132.807 Base-Backbone interact. energy: -0.344 local terms energy: -126.525837 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -22.615 flat angles C4'-P-C4' energy: -23.872 flat angles P-C4'-P energy: -21.373 tors. eta vs tors. theta energy: -35.241 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: 1, replica: 2 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -586.316576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.316576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.397104 (E_RNA) where: Base-Base interactions energy: -425.859 where: short stacking energy: -161.616 Base-Backbone interact. energy: -0.002 local terms energy: -160.535475 where: bonds (distance) C4'-P energy: -27.230 bonds (distance) P-C4' energy: -29.650 flat angles C4'-P-C4' energy: -33.243 flat angles P-C4'-P energy: -23.457 tors. eta vs tors. theta energy: -46.955 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: 114 Temperature: 0.950000 Total energy: -580.660811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.660811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.930708 (E_RNA) where: Base-Base interactions energy: -427.484 where: short stacking energy: -168.562 Base-Backbone interact. energy: 0.042 local terms energy: -153.488172 where: bonds (distance) C4'-P energy: -25.946 bonds (distance) P-C4' energy: -22.615 flat angles C4'-P-C4' energy: -31.748 flat angles P-C4'-P energy: -21.137 tors. eta vs tors. theta energy: -52.043 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -580.656328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.656328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.243921 (E_RNA) where: Base-Base interactions energy: -420.835 where: short stacking energy: -164.271 Base-Backbone interact. energy: -0.124 local terms energy: -160.284850 where: bonds (distance) C4'-P energy: -26.518 bonds (distance) P-C4' energy: -29.682 flat angles C4'-P-C4' energy: -32.498 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -47.644 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -572.384769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.384769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.826219 (E_RNA) where: Base-Base interactions energy: -413.154 where: short stacking energy: -158.316 Base-Backbone interact. energy: -0.001 local terms energy: -160.243008 where: bonds (distance) C4'-P energy: -30.532 bonds (distance) P-C4' energy: -28.100 flat angles C4'-P-C4' energy: -25.772 flat angles P-C4'-P energy: -26.930 tors. eta vs tors. theta energy: -48.910 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.573 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -558.272113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.272113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.123508 (E_RNA) where: Base-Base interactions energy: -417.895 where: short stacking energy: -163.468 Base-Backbone interact. energy: -0.238 local terms energy: -140.990559 where: bonds (distance) C4'-P energy: -26.702 bonds (distance) P-C4' energy: -19.628 flat angles C4'-P-C4' energy: -29.450 flat angles P-C4'-P energy: -16.488 tors. eta vs tors. theta energy: -48.722 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: 6, replica: 8 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -507.827934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.827934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.042456 (E_RNA) where: Base-Base interactions energy: -371.234 where: short stacking energy: -139.681 Base-Backbone interact. energy: 0.202 local terms energy: -142.010054 where: bonds (distance) C4'-P energy: -23.236 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -27.674 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -41.964 Dist. restrs. and SS energy: 5.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -502.822738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.822738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.242511 (E_RNA) where: Base-Base interactions energy: -380.841 where: short stacking energy: -135.022 Base-Backbone interact. energy: -0.222 local terms energy: -123.559456 where: bonds (distance) C4'-P energy: -16.734 bonds (distance) P-C4' energy: -21.919 flat angles C4'-P-C4' energy: -25.146 flat angles P-C4'-P energy: -21.982 tors. eta vs tors. theta energy: -37.778 Dist. restrs. and SS energy: 1.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -496.920281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.920281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.500002 (E_RNA) where: Base-Base interactions energy: -371.461 where: short stacking energy: -130.752 Base-Backbone interact. energy: 8.492 local terms energy: -134.531038 where: bonds (distance) C4'-P energy: -24.553 bonds (distance) P-C4' energy: -26.231 flat angles C4'-P-C4' energy: -28.951 flat angles P-C4'-P energy: -16.855 tors. eta vs tors. theta energy: -37.941 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: 7 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -468.939255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.939255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.661228 (E_RNA) where: Base-Base interactions energy: -350.459 where: short stacking energy: -129.502 Base-Backbone interact. energy: -0.003 local terms energy: -123.198753 where: bonds (distance) C4'-P energy: -19.257 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -25.013 flat angles P-C4'-P energy: -19.065 tors. eta vs tors. theta energy: -33.954 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: 10, replica: 4 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -490.230765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.230765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.291612 (E_RNA) where: Base-Base interactions energy: -379.334 where: short stacking energy: -136.501 Base-Backbone interact. energy: 3.623 local terms energy: -120.957506 where: bonds (distance) C4'-P energy: -15.735 bonds (distance) P-C4' energy: -16.395 flat angles C4'-P-C4' energy: -26.302 flat angles P-C4'-P energy: -19.249 tors. eta vs tors. theta energy: -43.276 Dist. restrs. and SS energy: 2.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.377 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -598.227114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.227114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.411257 (E_RNA) where: Base-Base interactions energy: -425.436 where: short stacking energy: -161.676 Base-Backbone interact. energy: -0.002 local terms energy: -172.973414 where: bonds (distance) C4'-P energy: -32.841 bonds (distance) P-C4' energy: -31.141 flat angles C4'-P-C4' energy: -34.800 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -49.805 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -578.882341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.882341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.334626 (E_RNA) where: Base-Base interactions energy: -424.515 where: short stacking energy: -167.996 Base-Backbone interact. energy: -0.009 local terms energy: -154.827342 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -29.301 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: -50.202 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -580.767855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.767855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.832412 (E_RNA) where: Base-Base interactions energy: -425.301 where: short stacking energy: -164.847 Base-Backbone interact. energy: -0.002 local terms energy: -155.529089 where: bonds (distance) C4'-P energy: -27.463 bonds (distance) P-C4' energy: -25.753 flat angles C4'-P-C4' energy: -26.119 flat angles P-C4'-P energy: -24.818 tors. eta vs tors. theta energy: -51.376 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: 3 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -563.485873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.485873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.256460 (E_RNA) where: Base-Base interactions energy: -412.959 where: short stacking energy: -155.801 Base-Backbone interact. energy: -0.027 local terms energy: -151.270549 where: bonds (distance) C4'-P energy: -22.669 bonds (distance) P-C4' energy: -30.217 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -19.206 tors. eta vs tors. theta energy: -49.901 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: 10 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -563.273058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.273058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.917527 (E_RNA) where: Base-Base interactions energy: -415.295 where: short stacking energy: -162.751 Base-Backbone interact. energy: -0.003 local terms energy: -148.619621 where: bonds (distance) C4'-P energy: -23.027 bonds (distance) P-C4' energy: -25.907 flat angles C4'-P-C4' energy: -29.987 flat angles P-C4'-P energy: -20.476 tors. eta vs tors. theta energy: -49.222 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -520.558110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.558110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.584851 (E_RNA) where: Base-Base interactions energy: -375.998 where: short stacking energy: -138.187 Base-Backbone interact. energy: 0.777 local terms energy: -147.364478 where: bonds (distance) C4'-P energy: -28.370 bonds (distance) P-C4' energy: -26.899 flat angles C4'-P-C4' energy: -30.614 flat angles P-C4'-P energy: -20.862 tors. eta vs tors. theta energy: -40.619 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: 7, replica: 8 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -500.213377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.213377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.756787 (E_RNA) where: Base-Base interactions energy: -367.562 where: short stacking energy: -133.964 Base-Backbone interact. energy: 4.408 local terms energy: -137.602783 where: bonds (distance) C4'-P energy: -23.230 bonds (distance) P-C4' energy: -27.733 flat angles C4'-P-C4' energy: -28.617 flat angles P-C4'-P energy: -18.859 tors. eta vs tors. theta energy: -39.164 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -488.728298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.728298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.825905 (E_RNA) where: Base-Base interactions energy: -355.008 where: short stacking energy: -128.785 Base-Backbone interact. energy: -1.251 local terms energy: -134.566944 where: bonds (distance) C4'-P energy: -13.945 bonds (distance) P-C4' energy: -27.375 flat angles C4'-P-C4' energy: -30.207 flat angles P-C4'-P energy: -21.407 tors. eta vs tors. theta energy: -41.633 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: 7 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -469.107985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.107985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.594633 (E_RNA) where: Base-Base interactions energy: -349.445 where: short stacking energy: -132.795 Base-Backbone interact. energy: -0.546 local terms energy: -120.603916 where: bonds (distance) C4'-P energy: -9.276 bonds (distance) P-C4' energy: -27.103 flat angles C4'-P-C4' energy: -27.904 flat angles P-C4'-P energy: -22.441 tors. eta vs tors. theta energy: -33.880 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: 10, replica: 4 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -487.133328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.133328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.943323 (E_RNA) where: Base-Base interactions energy: -352.476 where: short stacking energy: -131.409 Base-Backbone interact. energy: 0.830 local terms energy: -137.819279 where: bonds (distance) C4'-P energy: -24.193 bonds (distance) P-C4' energy: -30.122 flat angles C4'-P-C4' energy: -26.180 flat angles P-C4'-P energy: -16.447 tors. eta vs tors. theta energy: -40.878 Dist. restrs. and SS energy: 1.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.523 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -585.602801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.602801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.695941 (E_RNA) where: Base-Base interactions energy: -429.340 where: short stacking energy: -164.924 Base-Backbone interact. energy: -0.002 local terms energy: -157.652741 where: bonds (distance) C4'-P energy: -24.342 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -30.112 flat angles P-C4'-P energy: -26.317 tors. eta vs tors. theta energy: -48.658 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.299 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -591.709834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.709834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.874094 (E_RNA) where: Base-Base interactions energy: -431.824 where: short stacking energy: -168.208 Base-Backbone interact. energy: -0.002 local terms energy: -160.048326 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -26.583 flat angles C4'-P-C4' energy: -33.685 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -51.741 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -584.640522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.640522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.070551 (E_RNA) where: Base-Base interactions energy: -417.782 where: short stacking energy: -162.846 Base-Backbone interact. energy: -0.009 local terms energy: -167.279266 where: bonds (distance) C4'-P energy: -27.669 bonds (distance) P-C4' energy: -31.300 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -26.203 tors. eta vs tors. theta energy: -50.747 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -566.839904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.839904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.076696 (E_RNA) where: Base-Base interactions energy: -423.614 where: short stacking energy: -156.964 Base-Backbone interact. energy: -0.006 local terms energy: -143.456214 where: bonds (distance) C4'-P energy: -21.842 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -28.813 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: -47.699 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: 10 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -563.154867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.154867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.736536 (E_RNA) where: Base-Base interactions energy: -406.460 where: short stacking energy: -159.419 Base-Backbone interact. energy: -0.003 local terms energy: -157.273022 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -29.401 flat angles C4'-P-C4' energy: -31.239 flat angles P-C4'-P energy: -21.594 tors. eta vs tors. theta energy: -50.932 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -518.742131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.742131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.534941 (E_RNA) where: Base-Base interactions energy: -385.981 where: short stacking energy: -142.811 Base-Backbone interact. energy: 0.039 local terms energy: -137.303060 where: bonds (distance) C4'-P energy: -28.787 bonds (distance) P-C4' energy: -20.430 flat angles C4'-P-C4' energy: -25.309 flat angles P-C4'-P energy: -24.653 tors. eta vs tors. theta energy: -38.125 Dist. restrs. and SS energy: 3.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.711 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -502.688358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.688358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.449543 (E_RNA) where: Base-Base interactions energy: -375.619 where: short stacking energy: -134.104 Base-Backbone interact. energy: -0.716 local terms energy: -129.114625 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -24.484 flat angles C4'-P-C4' energy: -26.644 flat angles P-C4'-P energy: -18.325 tors. eta vs tors. theta energy: -35.604 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: 8, replica: 8 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -500.956204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.956204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.288011 (E_RNA) where: Base-Base interactions energy: -376.465 where: short stacking energy: -137.315 Base-Backbone interact. energy: 1.690 local terms energy: -127.513256 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -14.451 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -16.295 tors. eta vs tors. theta energy: -41.083 Dist. restrs. and SS energy: 1.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -495.627374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.627374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.663505 (E_RNA) where: Base-Base interactions energy: -377.783 where: short stacking energy: -141.618 Base-Backbone interact. energy: 0.764 local terms energy: -120.204980 where: bonds (distance) C4'-P energy: -27.846 bonds (distance) P-C4' energy: -12.039 flat angles C4'-P-C4' energy: -23.583 flat angles P-C4'-P energy: -18.785 tors. eta vs tors. theta energy: -37.952 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.561 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -450.881366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.881366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.874359 (E_RNA) where: Base-Base interactions energy: -327.799 where: short stacking energy: -123.029 Base-Backbone interact. energy: -0.066 local terms energy: -126.008832 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -21.400 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -14.169 tors. eta vs tors. theta energy: -33.480 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: 1, replica: 9 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -592.544013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.544013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.010055 (E_RNA) where: Base-Base interactions energy: -425.109 where: short stacking energy: -163.644 Base-Backbone interact. energy: -0.003 local terms energy: -167.898677 where: bonds (distance) C4'-P energy: -24.945 bonds (distance) P-C4' energy: -30.111 flat angles C4'-P-C4' energy: -36.874 flat angles P-C4'-P energy: -25.116 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: 2, replica: 2 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -591.603811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.603811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.021491 (E_RNA) where: Base-Base interactions energy: -427.180 where: short stacking energy: -166.606 Base-Backbone interact. energy: -0.009 local terms energy: -164.832284 where: bonds (distance) C4'-P energy: -23.777 bonds (distance) P-C4' energy: -30.584 flat angles C4'-P-C4' energy: -34.059 flat angles P-C4'-P energy: -23.438 tors. eta vs tors. theta energy: -52.974 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -582.490986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.490986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.810643 (E_RNA) where: Base-Base interactions energy: -422.025 where: short stacking energy: -162.998 Base-Backbone interact. energy: -0.001 local terms energy: -160.783908 where: bonds (distance) C4'-P energy: -28.538 bonds (distance) P-C4' energy: -30.355 flat angles C4'-P-C4' energy: -28.875 flat angles P-C4'-P energy: -21.496 tors. eta vs tors. theta energy: -51.520 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -580.813187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.813187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.119913 (E_RNA) where: Base-Base interactions energy: -422.458 where: short stacking energy: -164.374 Base-Backbone interact. energy: -0.011 local terms energy: -158.650271 where: bonds (distance) C4'-P energy: -27.860 bonds (distance) P-C4' energy: -19.128 flat angles C4'-P-C4' energy: -35.416 flat angles P-C4'-P energy: -25.741 tors. eta vs tors. theta energy: -50.505 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: 3 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -549.902928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.902928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.104850 (E_RNA) where: Base-Base interactions energy: -406.449 where: short stacking energy: -149.155 Base-Backbone interact. energy: 1.399 local terms energy: -145.054538 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -24.906 flat angles C4'-P-C4' energy: -32.673 flat angles P-C4'-P energy: -15.188 tors. eta vs tors. theta energy: -47.303 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -515.992685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.992685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.983885 (E_RNA) where: Base-Base interactions energy: -382.144 where: short stacking energy: -142.343 Base-Backbone interact. energy: -2.101 local terms energy: -132.738896 where: bonds (distance) C4'-P energy: -21.068 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -27.843 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -36.270 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -517.551240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.551240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.884730 (E_RNA) where: Base-Base interactions energy: -382.533 where: short stacking energy: -143.524 Base-Backbone interact. energy: -0.542 local terms energy: -134.810401 where: bonds (distance) C4'-P energy: -20.853 bonds (distance) P-C4' energy: -26.985 flat angles C4'-P-C4' energy: -29.653 flat angles P-C4'-P energy: -18.639 tors. eta vs tors. theta energy: -38.680 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -512.629840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.629840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.349524 (E_RNA) where: Base-Base interactions energy: -374.347 where: short stacking energy: -142.527 Base-Backbone interact. energy: 1.490 local terms energy: -140.609820 where: bonds (distance) C4'-P energy: -23.362 bonds (distance) P-C4' energy: -27.882 flat angles C4'-P-C4' energy: -25.572 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -40.867 Dist. restrs. and SS energy: 0.720 (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: 8 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -476.576523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.576523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.768769 (E_RNA) where: Base-Base interactions energy: -349.803 where: short stacking energy: -127.888 Base-Backbone interact. energy: -0.160 local terms energy: -131.805618 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -22.379 flat angles C4'-P-C4' energy: -25.988 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -38.924 Dist. restrs. and SS energy: 5.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -476.412059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.412059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.368778 (E_RNA) where: Base-Base interactions energy: -361.119 where: short stacking energy: -135.458 Base-Backbone interact. energy: 0.263 local terms energy: -116.512936 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -18.072 flat angles C4'-P-C4' energy: -18.636 flat angles P-C4'-P energy: -19.204 tors. eta vs tors. theta energy: -35.728 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: 1, replica: 2 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -589.741852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.741852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.260157 (E_RNA) where: Base-Base interactions energy: -427.647 where: short stacking energy: -165.202 Base-Backbone interact. energy: -0.041 local terms energy: -162.571907 where: bonds (distance) C4'-P energy: -25.785 bonds (distance) P-C4' energy: -28.578 flat angles C4'-P-C4' energy: -32.390 flat angles P-C4'-P energy: -24.763 tors. eta vs tors. theta energy: -51.056 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -594.920527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.920527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.556407 (E_RNA) where: Base-Base interactions energy: -421.673 where: short stacking energy: -165.162 Base-Backbone interact. energy: -0.000 local terms energy: -173.883145 where: bonds (distance) C4'-P energy: -32.384 bonds (distance) P-C4' energy: -30.275 flat angles C4'-P-C4' energy: -33.755 flat angles P-C4'-P energy: -27.580 tors. eta vs tors. theta energy: -49.890 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -581.816984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.816984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.922273 (E_RNA) where: Base-Base interactions energy: -423.472 where: short stacking energy: -163.630 Base-Backbone interact. energy: -0.001 local terms energy: -158.450003 where: bonds (distance) C4'-P energy: -30.846 bonds (distance) P-C4' energy: -24.738 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -49.333 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: 10 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -571.889487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.889487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.278973 (E_RNA) where: Base-Base interactions energy: -420.561 where: short stacking energy: -159.131 Base-Backbone interact. energy: -0.003 local terms energy: -151.714534 where: bonds (distance) C4'-P energy: -26.902 bonds (distance) P-C4' energy: -18.273 flat angles C4'-P-C4' energy: -33.247 flat angles P-C4'-P energy: -23.144 tors. eta vs tors. theta energy: -50.149 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: 118 Temperature: 1.100000 Total energy: -566.459651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.459651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.640150 (E_RNA) where: Base-Base interactions energy: -414.171 where: short stacking energy: -160.523 Base-Backbone interact. energy: 0.266 local terms energy: -152.734887 where: bonds (distance) C4'-P energy: -27.103 bonds (distance) P-C4' energy: -23.661 flat angles C4'-P-C4' energy: -34.742 flat angles P-C4'-P energy: -21.111 tors. eta vs tors. theta energy: -46.117 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -510.071366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.071366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.770850 (E_RNA) where: Base-Base interactions energy: -388.467 where: short stacking energy: -145.643 Base-Backbone interact. energy: -1.154 local terms energy: -123.149712 where: bonds (distance) C4'-P energy: -18.063 bonds (distance) P-C4' energy: -18.764 flat angles C4'-P-C4' energy: -30.745 flat angles P-C4'-P energy: -17.625 tors. eta vs tors. theta energy: -37.953 Dist. restrs. and SS energy: 2.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -509.175552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.175552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.956652 (E_RNA) where: Base-Base interactions energy: -378.870 where: short stacking energy: -143.090 Base-Backbone interact. energy: 1.524 local terms energy: -136.611095 where: bonds (distance) C4'-P energy: -22.693 bonds (distance) P-C4' energy: -25.204 flat angles C4'-P-C4' energy: -26.079 flat angles P-C4'-P energy: -23.019 tors. eta vs tors. theta energy: -39.616 Dist. restrs. and SS energy: 4.781 (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: 6 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -501.763634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.763634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.022239 (E_RNA) where: Base-Base interactions energy: -363.660 where: short stacking energy: -133.831 Base-Backbone interact. energy: -1.301 local terms energy: -139.061025 where: bonds (distance) C4'-P energy: -22.330 bonds (distance) P-C4' energy: -23.627 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -38.203 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: 9, replica: 7 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -483.791190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.791190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.293064 (E_RNA) where: Base-Base interactions energy: -353.813 where: short stacking energy: -132.450 Base-Backbone interact. energy: -0.628 local terms energy: -132.852194 where: bonds (distance) C4'-P energy: -20.619 bonds (distance) P-C4' energy: -30.844 flat angles C4'-P-C4' energy: -24.168 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -36.056 Dist. restrs. and SS energy: 3.502 (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: 8 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -468.680127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.680127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.192526 (E_RNA) where: Base-Base interactions energy: -349.967 where: short stacking energy: -128.943 Base-Backbone interact. energy: 0.539 local terms energy: -122.764274 where: bonds (distance) C4'-P energy: -12.980 bonds (distance) P-C4' energy: -22.154 flat angles C4'-P-C4' energy: -27.157 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: -39.208 Dist. restrs. and SS energy: 3.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -591.645592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.645592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.721938 (E_RNA) where: Base-Base interactions energy: -431.255 where: short stacking energy: -168.566 Base-Backbone interact. energy: -0.212 local terms energy: -160.254817 where: bonds (distance) C4'-P energy: -25.434 bonds (distance) P-C4' energy: -32.320 flat angles C4'-P-C4' energy: -29.217 flat angles P-C4'-P energy: -23.360 tors. eta vs tors. theta energy: -49.924 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -588.648908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.648908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.412201 (E_RNA) where: Base-Base interactions energy: -426.134 where: short stacking energy: -166.241 Base-Backbone interact. energy: -0.004 local terms energy: -163.273789 where: bonds (distance) C4'-P energy: -31.029 bonds (distance) P-C4' energy: -25.623 flat angles C4'-P-C4' energy: -33.030 flat angles P-C4'-P energy: -24.714 tors. eta vs tors. theta energy: -48.877 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -580.123581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.123581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.349888 (E_RNA) where: Base-Base interactions energy: -423.810 where: short stacking energy: -167.673 Base-Backbone interact. energy: -0.285 local terms energy: -156.254575 where: bonds (distance) C4'-P energy: -27.461 bonds (distance) P-C4' energy: -24.377 flat angles C4'-P-C4' energy: -33.081 flat angles P-C4'-P energy: -23.342 tors. eta vs tors. theta energy: -47.994 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -577.342927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.342927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.764890 (E_RNA) where: Base-Base interactions energy: -407.924 where: short stacking energy: -158.660 Base-Backbone interact. energy: -0.008 local terms energy: -169.832842 where: bonds (distance) C4'-P energy: -29.277 bonds (distance) P-C4' energy: -27.267 flat angles C4'-P-C4' energy: -36.268 flat angles P-C4'-P energy: -26.692 tors. eta vs tors. theta energy: -50.328 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -580.343460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.343460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.115618 (E_RNA) where: Base-Base interactions energy: -418.696 where: short stacking energy: -160.004 Base-Backbone interact. energy: -0.578 local terms energy: -161.841773 where: bonds (distance) C4'-P energy: -27.271 bonds (distance) P-C4' energy: -31.745 flat angles C4'-P-C4' energy: -33.657 flat angles P-C4'-P energy: -18.625 tors. eta vs tors. theta energy: -50.544 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -529.440574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.440574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.815768 (E_RNA) where: Base-Base interactions energy: -403.892 where: short stacking energy: -151.707 Base-Backbone interact. energy: -0.475 local terms energy: -125.448777 where: bonds (distance) C4'-P energy: -19.284 bonds (distance) P-C4' energy: -19.818 flat angles C4'-P-C4' energy: -27.474 flat angles P-C4'-P energy: -16.292 tors. eta vs tors. theta energy: -42.580 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: 119 Temperature: 1.200000 Total energy: -498.803347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.803347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.917065 (E_RNA) where: Base-Base interactions energy: -365.667 where: short stacking energy: -137.198 Base-Backbone interact. energy: -0.351 local terms energy: -134.898270 where: bonds (distance) C4'-P energy: -19.331 bonds (distance) P-C4' energy: -27.383 flat angles C4'-P-C4' energy: -31.257 flat angles P-C4'-P energy: -18.377 tors. eta vs tors. theta energy: -38.551 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: 8, replica: 7 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -498.015276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.015276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.979767 (E_RNA) where: Base-Base interactions energy: -372.777 where: short stacking energy: -138.269 Base-Backbone interact. energy: -0.607 local terms energy: -127.595216 where: bonds (distance) C4'-P energy: -23.139 bonds (distance) P-C4' energy: -23.620 flat angles C4'-P-C4' energy: -27.559 flat angles P-C4'-P energy: -14.572 tors. eta vs tors. theta energy: -38.706 Dist. restrs. and SS energy: 2.964 (S_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: 119 Temperature: 1.300000 Total energy: -482.495977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.495977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.552093 (E_RNA) where: Base-Base interactions energy: -359.352 where: short stacking energy: -122.656 Base-Backbone interact. energy: -0.202 local terms energy: -126.998068 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -24.651 flat angles C4'-P-C4' energy: -21.771 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -36.844 Dist. restrs. and SS energy: 4.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -472.936099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.936099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.032379 (E_RNA) where: Base-Base interactions energy: -350.925 where: short stacking energy: -125.097 Base-Backbone interact. energy: -0.754 local terms energy: -124.352988 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -22.456 flat angles C4'-P-C4' energy: -22.640 flat angles P-C4'-P energy: -17.187 tors. eta vs tors. theta energy: -37.781 Dist. restrs. and SS energy: 3.096 (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: 5 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -591.705099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.705099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.874681 (E_RNA) where: Base-Base interactions energy: -428.274 where: short stacking energy: -164.570 Base-Backbone interact. energy: -0.002 local terms energy: -163.598959 where: bonds (distance) C4'-P energy: -30.590 bonds (distance) P-C4' energy: -26.099 flat angles C4'-P-C4' energy: -34.582 flat angles P-C4'-P energy: -20.660 tors. eta vs tors. theta energy: -51.667 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: 2 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -588.164275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.164275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.436199 (E_RNA) where: Base-Base interactions energy: -426.642 where: short stacking energy: -162.257 Base-Backbone interact. energy: -0.211 local terms energy: -161.583010 where: bonds (distance) C4'-P energy: -27.589 bonds (distance) P-C4' energy: -26.240 flat angles C4'-P-C4' energy: -32.442 flat angles P-C4'-P energy: -25.801 tors. eta vs tors. theta energy: -49.511 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: 10 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -575.040570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.040570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.388271 (E_RNA) where: Base-Base interactions energy: -418.092 where: short stacking energy: -162.428 Base-Backbone interact. energy: -0.575 local terms energy: -156.721152 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -26.735 flat angles C4'-P-C4' energy: -32.905 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -49.632 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: 9 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -566.596430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.596430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.860637 (E_RNA) where: Base-Base interactions energy: -415.777 where: short stacking energy: -160.867 Base-Backbone interact. energy: -0.013 local terms energy: -152.360427 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -29.865 flat angles C4'-P-C4' energy: -25.837 flat angles P-C4'-P energy: -23.998 tors. eta vs tors. theta energy: -48.335 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.290 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -572.103676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.103676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.584026 (E_RNA) where: Base-Base interactions energy: -415.955 where: short stacking energy: -162.247 Base-Backbone interact. energy: -0.001 local terms energy: -156.930105 where: bonds (distance) C4'-P energy: -25.644 bonds (distance) P-C4' energy: -28.020 flat angles C4'-P-C4' energy: -29.850 flat angles P-C4'-P energy: -23.626 tors. eta vs tors. theta energy: -49.790 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -534.287934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.287934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.850286 (E_RNA) where: Base-Base interactions energy: -404.709 where: short stacking energy: -146.965 Base-Backbone interact. energy: 3.323 local terms energy: -133.501687 where: bonds (distance) C4'-P energy: -28.684 bonds (distance) P-C4' energy: -19.591 flat angles C4'-P-C4' energy: -29.174 flat angles P-C4'-P energy: -14.220 tors. eta vs tors. theta energy: -41.833 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -517.728229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.728229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.929138 (E_RNA) where: Base-Base interactions energy: -379.696 where: short stacking energy: -131.345 Base-Backbone interact. energy: 1.145 local terms energy: -140.378331 where: bonds (distance) C4'-P energy: -23.169 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -30.519 flat angles P-C4'-P energy: -23.601 tors. eta vs tors. theta energy: -38.860 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: 1 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -500.471306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.471306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.487717 (E_RNA) where: Base-Base interactions energy: -361.182 where: short stacking energy: -139.229 Base-Backbone interact. energy: 1.582 local terms energy: -143.887808 where: bonds (distance) C4'-P energy: -22.642 bonds (distance) P-C4' energy: -28.047 flat angles C4'-P-C4' energy: -32.472 flat angles P-C4'-P energy: -22.803 tors. eta vs tors. theta energy: -37.924 Dist. restrs. and SS energy: 3.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -493.556387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.556387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.966394 (E_RNA) where: Base-Base interactions energy: -363.586 where: short stacking energy: -129.663 Base-Backbone interact. energy: -0.201 local terms energy: -132.179230 where: bonds (distance) C4'-P energy: -28.983 bonds (distance) P-C4' energy: -16.923 flat angles C4'-P-C4' energy: -24.927 flat angles P-C4'-P energy: -23.576 tors. eta vs tors. theta energy: -37.770 Dist. restrs. and SS energy: 2.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -473.456357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.456357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.482058 (E_RNA) where: Base-Base interactions energy: -362.247 where: short stacking energy: -130.042 Base-Backbone interact. energy: -1.359 local terms energy: -113.876449 where: bonds (distance) C4'-P energy: -12.893 bonds (distance) P-C4' energy: -15.848 flat angles C4'-P-C4' energy: -24.317 flat angles P-C4'-P energy: -20.616 tors. eta vs tors. theta energy: -40.203 Dist. restrs. and SS energy: 4.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -591.699673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.699673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.191042 (E_RNA) where: Base-Base interactions energy: -428.464 where: short stacking energy: -164.401 Base-Backbone interact. energy: -0.003 local terms energy: -163.723392 where: bonds (distance) C4'-P energy: -25.255 bonds (distance) P-C4' energy: -29.955 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -24.817 tors. eta vs tors. theta energy: -52.412 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -586.563739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.563739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.470707 (E_RNA) where: Base-Base interactions energy: -426.119 where: short stacking energy: -165.494 Base-Backbone interact. energy: -0.004 local terms energy: -161.347639 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -31.008 flat angles C4'-P-C4' energy: -29.454 flat angles P-C4'-P energy: -25.330 tors. eta vs tors. theta energy: -50.235 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: 3, replica: 2 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -584.613491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.613491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.800712 (E_RNA) where: Base-Base interactions energy: -425.913 where: short stacking energy: -166.199 Base-Backbone interact. energy: -0.158 local terms energy: -158.729746 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -29.133 flat angles C4'-P-C4' energy: -33.944 flat angles P-C4'-P energy: -23.951 tors. eta vs tors. theta energy: -48.180 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: 3 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -568.119541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.119541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.407106 (E_RNA) where: Base-Base interactions energy: -410.936 where: short stacking energy: -158.957 Base-Backbone interact. energy: -0.077 local terms energy: -157.538751 where: bonds (distance) C4'-P energy: -26.523 bonds (distance) P-C4' energy: -29.884 flat angles C4'-P-C4' energy: -28.443 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -49.537 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -561.714244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.714244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.881723 (E_RNA) where: Base-Base interactions energy: -410.684 where: short stacking energy: -160.291 Base-Backbone interact. energy: -0.001 local terms energy: -152.005809 where: bonds (distance) C4'-P energy: -18.399 bonds (distance) P-C4' energy: -27.056 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -24.956 tors. eta vs tors. theta energy: -50.498 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.809 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -510.237744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.237744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.124510 (E_RNA) where: Base-Base interactions energy: -373.508 where: short stacking energy: -132.861 Base-Backbone interact. energy: -2.589 local terms energy: -137.027642 where: bonds (distance) C4'-P energy: -21.721 bonds (distance) P-C4' energy: -25.976 flat angles C4'-P-C4' energy: -24.705 flat angles P-C4'-P energy: -23.041 tors. eta vs tors. theta energy: -41.585 Dist. restrs. and SS energy: 2.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -530.567628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.567628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.943583 (E_RNA) where: Base-Base interactions energy: -394.783 where: short stacking energy: -143.451 Base-Backbone interact. energy: -0.116 local terms energy: -136.735630 where: bonds (distance) C4'-P energy: -22.883 bonds (distance) P-C4' energy: -25.012 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -15.176 tors. eta vs tors. theta energy: -42.530 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.691 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -498.792631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.792631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.299351 (E_RNA) where: Base-Base interactions energy: -361.019 where: short stacking energy: -135.150 Base-Backbone interact. energy: 0.208 local terms energy: -139.488634 where: bonds (distance) C4'-P energy: -29.832 bonds (distance) P-C4' energy: -21.001 flat angles C4'-P-C4' energy: -28.222 flat angles P-C4'-P energy: -21.311 tors. eta vs tors. theta energy: -39.122 Dist. restrs. and SS energy: 1.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -481.435598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.435598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.328224 (E_RNA) where: Base-Base interactions energy: -360.308 where: short stacking energy: -133.431 Base-Backbone interact. energy: 4.931 local terms energy: -130.950515 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -23.218 flat angles C4'-P-C4' energy: -25.231 flat angles P-C4'-P energy: -19.450 tors. eta vs tors. theta energy: -38.535 Dist. restrs. and SS energy: 4.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -494.910468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.910468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.723276 (E_RNA) where: Base-Base interactions energy: -363.589 where: short stacking energy: -134.187 Base-Backbone interact. energy: -0.895 local terms energy: -132.393940 where: bonds (distance) C4'-P energy: -24.125 bonds (distance) P-C4' energy: -20.732 flat angles C4'-P-C4' energy: -27.066 flat angles P-C4'-P energy: -19.585 tors. eta vs tors. theta energy: -40.885 Dist. restrs. and SS energy: 1.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -590.662973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.662973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.401395 (E_RNA) where: Base-Base interactions energy: -428.007 where: short stacking energy: -166.628 Base-Backbone interact. energy: -0.496 local terms energy: -162.898161 where: bonds (distance) C4'-P energy: -30.515 bonds (distance) P-C4' energy: -21.299 flat angles C4'-P-C4' energy: -35.141 flat angles P-C4'-P energy: -24.848 tors. eta vs tors. theta energy: -51.096 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -595.933909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.933909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.995746 (E_RNA) where: Base-Base interactions energy: -435.573 where: short stacking energy: -167.853 Base-Backbone interact. energy: -0.240 local terms energy: -160.182591 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -28.613 flat angles C4'-P-C4' energy: -32.604 flat angles P-C4'-P energy: -23.323 tors. eta vs tors. theta energy: -51.416 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: 2 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -586.076641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.076641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.271391 (E_RNA) where: Base-Base interactions energy: -430.668 where: short stacking energy: -167.784 Base-Backbone interact. energy: -0.000 local terms energy: -155.603040 where: bonds (distance) C4'-P energy: -24.038 bonds (distance) P-C4' energy: -21.747 flat angles C4'-P-C4' energy: -32.556 flat angles P-C4'-P energy: -26.599 tors. eta vs tors. theta energy: -50.663 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: 3 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -570.018963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.018963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.406795 (E_RNA) where: Base-Base interactions energy: -417.525 where: short stacking energy: -159.826 Base-Backbone interact. energy: -0.001 local terms energy: -152.881495 where: bonds (distance) C4'-P energy: -25.765 bonds (distance) P-C4' energy: -30.329 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -47.392 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -567.081657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.081657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.418749 (E_RNA) where: Base-Base interactions energy: -418.049 where: short stacking energy: -163.716 Base-Backbone interact. energy: -0.413 local terms energy: -148.956611 where: bonds (distance) C4'-P energy: -28.421 bonds (distance) P-C4' energy: -20.959 flat angles C4'-P-C4' energy: -29.353 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: -47.947 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -515.209302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.209302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.541351 (E_RNA) where: Base-Base interactions energy: -381.851 where: short stacking energy: -140.458 Base-Backbone interact. energy: -1.026 local terms energy: -133.664620 where: bonds (distance) C4'-P energy: -21.056 bonds (distance) P-C4' energy: -27.914 flat angles C4'-P-C4' energy: -26.797 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -37.692 Dist. restrs. and SS energy: 1.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -511.095244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.095244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.814291 (E_RNA) where: Base-Base interactions energy: -383.075 where: short stacking energy: -144.130 Base-Backbone interact. energy: 0.009 local terms energy: -130.748913 where: bonds (distance) C4'-P energy: -20.509 bonds (distance) P-C4' energy: -21.815 flat angles C4'-P-C4' energy: -27.936 flat angles P-C4'-P energy: -21.386 tors. eta vs tors. theta energy: -39.104 Dist. restrs. and SS energy: 2.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -523.862486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.862486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.554813 (E_RNA) where: Base-Base interactions energy: -392.986 where: short stacking energy: -148.267 Base-Backbone interact. energy: -1.053 local terms energy: -130.760279 where: bonds (distance) C4'-P energy: -18.784 bonds (distance) P-C4' energy: -17.921 flat angles C4'-P-C4' energy: -31.261 flat angles P-C4'-P energy: -22.098 tors. eta vs tors. theta energy: -40.697 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -488.460981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.460981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.305213 (E_RNA) where: Base-Base interactions energy: -366.393 where: short stacking energy: -138.308 Base-Backbone interact. energy: 2.490 local terms energy: -126.401597 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -23.840 flat angles C4'-P-C4' energy: -24.317 flat angles P-C4'-P energy: -16.164 tors. eta vs tors. theta energy: -38.658 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: 1 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -476.521709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.521709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.584294 (E_RNA) where: Base-Base interactions energy: -357.170 where: short stacking energy: -126.346 Base-Backbone interact. energy: 1.318 local terms energy: -121.732838 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -16.939 flat angles C4'-P-C4' energy: -26.137 flat angles P-C4'-P energy: -18.750 tors. eta vs tors. theta energy: -37.643 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: 1, replica: 5 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -597.228580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.228580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.566183 (E_RNA) where: Base-Base interactions energy: -425.744 where: short stacking energy: -162.642 Base-Backbone interact. energy: 0.344 local terms energy: -172.166544 where: bonds (distance) C4'-P energy: -29.610 bonds (distance) P-C4' energy: -29.946 flat angles C4'-P-C4' energy: -35.812 flat angles P-C4'-P energy: -26.268 tors. eta vs tors. theta energy: -50.531 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -585.438779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.438779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.663289 (E_RNA) where: Base-Base interactions energy: -418.034 where: short stacking energy: -159.172 Base-Backbone interact. energy: -0.004 local terms energy: -167.624961 where: bonds (distance) C4'-P energy: -31.599 bonds (distance) P-C4' energy: -28.694 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -25.240 tors. eta vs tors. theta energy: -50.115 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -581.800893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.800893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.897193 (E_RNA) where: Base-Base interactions energy: -429.180 where: short stacking energy: -172.285 Base-Backbone interact. energy: -0.003 local terms energy: -152.714846 where: bonds (distance) C4'-P energy: -23.914 bonds (distance) P-C4' energy: -26.371 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -21.793 tors. eta vs tors. theta energy: -48.660 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -570.060245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.060245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.414365 (E_RNA) where: Base-Base interactions energy: -410.578 where: short stacking energy: -162.208 Base-Backbone interact. energy: -0.165 local terms energy: -160.607129 where: bonds (distance) C4'-P energy: -28.148 bonds (distance) P-C4' energy: -30.506 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: -51.388 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.936 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -555.224317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.224317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.563304 (E_RNA) where: Base-Base interactions energy: -417.298 where: short stacking energy: -160.113 Base-Backbone interact. energy: -0.001 local terms energy: -138.263512 where: bonds (distance) C4'-P energy: -20.727 bonds (distance) P-C4' energy: -23.570 flat angles C4'-P-C4' energy: -30.459 flat angles P-C4'-P energy: -14.404 tors. eta vs tors. theta energy: -49.104 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -506.827610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.827610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.808034 (E_RNA) where: Base-Base interactions energy: -370.773 where: short stacking energy: -126.872 Base-Backbone interact. energy: -0.580 local terms energy: -136.455442 where: bonds (distance) C4'-P energy: -29.058 bonds (distance) P-C4' energy: -33.210 flat angles C4'-P-C4' energy: -21.486 flat angles P-C4'-P energy: -20.582 tors. eta vs tors. theta energy: -32.120 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -498.310060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.310060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.009363 (E_RNA) where: Base-Base interactions energy: -363.650 where: short stacking energy: -135.075 Base-Backbone interact. energy: -0.267 local terms energy: -136.092839 where: bonds (distance) C4'-P energy: -28.110 bonds (distance) P-C4' energy: -21.739 flat angles C4'-P-C4' energy: -24.838 flat angles P-C4'-P energy: -22.400 tors. eta vs tors. theta energy: -39.005 Dist. restrs. and SS energy: 1.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -518.335969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.335969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.296353 (E_RNA) where: Base-Base interactions energy: -388.090 where: short stacking energy: -148.515 Base-Backbone interact. energy: -0.127 local terms energy: -131.496018 where: bonds (distance) C4'-P energy: -18.861 bonds (distance) P-C4' energy: -23.447 flat angles C4'-P-C4' energy: -29.606 flat angles P-C4'-P energy: -17.758 tors. eta vs tors. theta energy: -41.825 Dist. restrs. and SS energy: 0.960 (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: 6 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -473.309510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.309510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.095643 (E_RNA) where: Base-Base interactions energy: -346.579 where: short stacking energy: -126.053 Base-Backbone interact. energy: 0.717 local terms energy: -129.232704 where: bonds (distance) C4'-P energy: -22.645 bonds (distance) P-C4' energy: -22.183 flat angles C4'-P-C4' energy: -29.392 flat angles P-C4'-P energy: -18.815 tors. eta vs tors. theta energy: -36.198 Dist. restrs. and SS energy: 1.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -463.308743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.308743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.337039 (E_RNA) where: Base-Base interactions energy: -351.272 where: short stacking energy: -130.707 Base-Backbone interact. energy: 0.657 local terms energy: -116.722172 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -13.907 flat angles C4'-P-C4' energy: -25.778 flat angles P-C4'-P energy: -14.687 tors. eta vs tors. theta energy: -38.078 Dist. restrs. and SS energy: 4.028 (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: 2 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -595.818859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.818859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.886910 (E_RNA) where: Base-Base interactions energy: -428.408 where: short stacking energy: -164.856 Base-Backbone interact. energy: -0.290 local terms energy: -168.188768 where: bonds (distance) C4'-P energy: -27.784 bonds (distance) P-C4' energy: -30.205 flat angles C4'-P-C4' energy: -33.840 flat angles P-C4'-P energy: -25.371 tors. eta vs tors. theta energy: -50.990 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -577.482525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.482525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.866715 (E_RNA) where: Base-Base interactions energy: -421.686 where: short stacking energy: -161.226 Base-Backbone interact. energy: -0.073 local terms energy: -156.108093 where: bonds (distance) C4'-P energy: -23.159 bonds (distance) P-C4' energy: -31.386 flat angles C4'-P-C4' energy: -31.218 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -50.152 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -588.286479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.286479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.299143 (E_RNA) where: Base-Base interactions energy: -424.622 where: short stacking energy: -166.936 Base-Backbone interact. energy: -0.078 local terms energy: -164.598952 where: bonds (distance) C4'-P energy: -30.607 bonds (distance) P-C4' energy: -24.985 flat angles C4'-P-C4' energy: -32.969 flat angles P-C4'-P energy: -25.973 tors. eta vs tors. theta energy: -50.065 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: 4, replica: 3 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -576.028098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.028098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.196548 (E_RNA) where: Base-Base interactions energy: -425.864 where: short stacking energy: -165.765 Base-Backbone interact. energy: -0.156 local terms energy: -150.313823 where: bonds (distance) C4'-P energy: -22.818 bonds (distance) P-C4' energy: -28.437 flat angles C4'-P-C4' energy: -28.072 flat angles P-C4'-P energy: -22.794 tors. eta vs tors. theta energy: -48.193 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -514.112611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.112611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.371587 (E_RNA) where: Base-Base interactions energy: -377.810 where: short stacking energy: -139.643 Base-Backbone interact. energy: 1.391 local terms energy: -141.952119 where: bonds (distance) C4'-P energy: -25.998 bonds (distance) P-C4' energy: -28.983 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -18.358 tors. eta vs tors. theta energy: -38.455 Dist. restrs. and SS energy: 4.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -562.541201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.541201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.318946 (E_RNA) where: Base-Base interactions energy: -419.507 where: short stacking energy: -163.062 Base-Backbone interact. energy: -0.001 local terms energy: -144.595772 where: bonds (distance) C4'-P energy: -20.079 bonds (distance) P-C4' energy: -19.893 flat angles C4'-P-C4' energy: -29.333 flat angles P-C4'-P energy: -24.892 tors. eta vs tors. theta energy: -50.399 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.785 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -529.242987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.242987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.550889 (E_RNA) where: Base-Base interactions energy: -401.766 where: short stacking energy: -151.482 Base-Backbone interact. energy: 0.199 local terms energy: -127.983577 where: bonds (distance) C4'-P energy: -22.733 bonds (distance) P-C4' energy: -19.246 flat angles C4'-P-C4' energy: -26.213 flat angles P-C4'-P energy: -17.012 tors. eta vs tors. theta energy: -42.779 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: 8, replica: 7 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -470.813348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.813348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.603060 (E_RNA) where: Base-Base interactions energy: -350.849 where: short stacking energy: -126.420 Base-Backbone interact. energy: -1.192 local terms energy: -124.562449 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -21.181 flat angles C4'-P-C4' energy: -26.071 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -33.264 Dist. restrs. and SS energy: 5.790 (S_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: 124 Temperature: 1.300000 Total energy: -465.360042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.360042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.925386 (E_RNA) where: Base-Base interactions energy: -349.174 where: short stacking energy: -124.638 Base-Backbone interact. energy: 2.403 local terms energy: -120.154887 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -25.505 flat angles C4'-P-C4' energy: -28.147 flat angles P-C4'-P energy: -9.303 tors. eta vs tors. theta energy: -32.700 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: 10, replica: 6 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -482.781916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.781916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.240292 (E_RNA) where: Base-Base interactions energy: -354.249 where: short stacking energy: -132.006 Base-Backbone interact. energy: -2.600 local terms energy: -130.697123 where: bonds (distance) C4'-P energy: -24.511 bonds (distance) P-C4' energy: -18.690 flat angles C4'-P-C4' energy: -27.842 flat angles P-C4'-P energy: -17.484 tors. eta vs tors. theta energy: -42.171 Dist. restrs. and SS energy: 4.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -593.814894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.814894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.009659 (E_RNA) where: Base-Base interactions energy: -430.481 where: short stacking energy: -169.528 Base-Backbone interact. energy: -0.000 local terms energy: -163.528959 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -28.978 flat angles C4'-P-C4' energy: -35.167 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -50.742 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -589.384311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.384311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.821140 (E_RNA) where: Base-Base interactions energy: -421.532 where: short stacking energy: -166.693 Base-Backbone interact. energy: -0.304 local terms energy: -167.984850 where: bonds (distance) C4'-P energy: -32.718 bonds (distance) P-C4' energy: -26.182 flat angles C4'-P-C4' energy: -34.344 flat angles P-C4'-P energy: -24.354 tors. eta vs tors. theta energy: -50.386 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: 3, replica: 5 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -581.998879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.998879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.302616 (E_RNA) where: Base-Base interactions energy: -421.678 where: short stacking energy: -165.202 Base-Backbone interact. energy: -0.001 local terms energy: -160.623597 where: bonds (distance) C4'-P energy: -27.314 bonds (distance) P-C4' energy: -23.250 flat angles C4'-P-C4' energy: -35.660 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -50.689 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: 125 Temperature: 1.050000 Total energy: -571.560144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.560144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.753919 (E_RNA) where: Base-Base interactions energy: -416.890 where: short stacking energy: -159.872 Base-Backbone interact. energy: -0.043 local terms energy: -155.310877 where: bonds (distance) C4'-P energy: -28.741 bonds (distance) P-C4' energy: -27.478 flat angles C4'-P-C4' energy: -30.885 flat angles P-C4'-P energy: -20.741 tors. eta vs tors. theta energy: -47.466 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.490 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -523.709787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.709787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.426116 (E_RNA) where: Base-Base interactions energy: -379.339 where: short stacking energy: -143.297 Base-Backbone interact. energy: -1.307 local terms energy: -146.779790 where: bonds (distance) C4'-P energy: -28.897 bonds (distance) P-C4' energy: -26.217 flat angles C4'-P-C4' energy: -31.340 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -36.163 Dist. restrs. and SS energy: 3.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -549.808963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.808963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.065186 (E_RNA) where: Base-Base interactions energy: -409.275 where: short stacking energy: -161.041 Base-Backbone interact. energy: -0.004 local terms energy: -140.786449 where: bonds (distance) C4'-P energy: -31.742 bonds (distance) P-C4' energy: -20.637 flat angles C4'-P-C4' energy: -23.257 flat angles P-C4'-P energy: -17.424 tors. eta vs tors. theta energy: -47.727 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -544.073206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.073206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.174310 (E_RNA) where: Base-Base interactions energy: -403.202 where: short stacking energy: -157.421 Base-Backbone interact. energy: 0.589 local terms energy: -143.755849 where: bonds (distance) C4'-P energy: -23.938 bonds (distance) P-C4' energy: -23.767 flat angles C4'-P-C4' energy: -32.679 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: -42.339 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.194 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -500.474940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.474940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.194564 (E_RNA) where: Base-Base interactions energy: -374.526 where: short stacking energy: -141.926 Base-Backbone interact. energy: 0.643 local terms energy: -130.311500 where: bonds (distance) C4'-P energy: -18.654 bonds (distance) P-C4' energy: -28.166 flat angles C4'-P-C4' energy: -26.133 flat angles P-C4'-P energy: -19.656 tors. eta vs tors. theta energy: -37.703 Dist. restrs. and SS energy: 3.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -468.086536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.086536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.489758 (E_RNA) where: Base-Base interactions energy: -363.969 where: short stacking energy: -134.506 Base-Backbone interact. energy: -0.051 local terms energy: -110.469076 where: bonds (distance) C4'-P energy: -13.471 bonds (distance) P-C4' energy: -23.240 flat angles C4'-P-C4' energy: -24.473 flat angles P-C4'-P energy: -16.375 tors. eta vs tors. theta energy: -32.910 Dist. restrs. and SS energy: 6.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -474.891959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.891959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.727236 (E_RNA) where: Base-Base interactions energy: -353.389 where: short stacking energy: -123.141 Base-Backbone interact. energy: 2.632 local terms energy: -126.969623 where: bonds (distance) C4'-P energy: -21.181 bonds (distance) P-C4' energy: -25.327 flat angles C4'-P-C4' energy: -24.885 flat angles P-C4'-P energy: -20.726 tors. eta vs tors. theta energy: -34.851 Dist. restrs. and SS energy: 2.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -597.232201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.232201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.585650 (E_RNA) where: Base-Base interactions energy: -430.066 where: short stacking energy: -164.054 Base-Backbone interact. energy: -0.000 local terms energy: -167.519149 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -30.147 flat angles C4'-P-C4' energy: -36.450 flat angles P-C4'-P energy: -26.542 tors. eta vs tors. theta energy: -49.445 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -589.047029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.047029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.575046 (E_RNA) where: Base-Base interactions energy: -427.617 where: short stacking energy: -166.444 Base-Backbone interact. energy: -0.009 local terms energy: -161.948603 where: bonds (distance) C4'-P energy: -25.326 bonds (distance) P-C4' energy: -27.002 flat angles C4'-P-C4' energy: -35.127 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -52.272 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: 3 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -577.535847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.535847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.964598 (E_RNA) where: Base-Base interactions energy: -416.520 where: short stacking energy: -160.403 Base-Backbone interact. energy: -0.001 local terms energy: -161.509018 where: bonds (distance) C4'-P energy: -29.455 bonds (distance) P-C4' energy: -27.950 flat angles C4'-P-C4' energy: -30.896 flat angles P-C4'-P energy: -21.849 tors. eta vs tors. theta energy: -51.360 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -574.553361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.553361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.798432 (E_RNA) where: Base-Base interactions energy: -421.235 where: short stacking energy: -155.588 Base-Backbone interact. energy: -0.002 local terms energy: -153.561821 where: bonds (distance) C4'-P energy: -23.247 bonds (distance) P-C4' energy: -29.272 flat angles C4'-P-C4' energy: -29.517 flat angles P-C4'-P energy: -22.444 tors. eta vs tors. theta energy: -49.083 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -554.349064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.349064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.433335 (E_RNA) where: Base-Base interactions energy: -418.160 where: short stacking energy: -155.522 Base-Backbone interact. energy: -0.007 local terms energy: -136.266278 where: bonds (distance) C4'-P energy: -19.435 bonds (distance) P-C4' energy: -25.261 flat angles C4'-P-C4' energy: -23.662 flat angles P-C4'-P energy: -19.901 tors. eta vs tors. theta energy: -48.007 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -507.215961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.215961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.195343 (E_RNA) where: Base-Base interactions energy: -364.662 where: short stacking energy: -133.919 Base-Backbone interact. energy: -0.257 local terms energy: -146.276471 where: bonds (distance) C4'-P energy: -20.359 bonds (distance) P-C4' energy: -30.505 flat angles C4'-P-C4' energy: -35.694 flat angles P-C4'-P energy: -19.983 tors. eta vs tors. theta energy: -39.735 Dist. restrs. and SS energy: 3.979 (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: 1 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -514.599330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.599330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.069740 (E_RNA) where: Base-Base interactions energy: -374.695 where: short stacking energy: -135.823 Base-Backbone interact. energy: 0.679 local terms energy: -141.053569 where: bonds (distance) C4'-P energy: -20.997 bonds (distance) P-C4' energy: -31.202 flat angles C4'-P-C4' energy: -32.186 flat angles P-C4'-P energy: -19.799 tors. eta vs tors. theta energy: -36.869 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -512.476498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.476498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.718149 (E_RNA) where: Base-Base interactions energy: -380.169 where: short stacking energy: -135.245 Base-Backbone interact. energy: 0.591 local terms energy: -134.224401 where: bonds (distance) C4'-P energy: -26.145 bonds (distance) P-C4' energy: -19.568 flat angles C4'-P-C4' energy: -28.804 flat angles P-C4'-P energy: -18.518 tors. eta vs tors. theta energy: -41.190 Dist. restrs. and SS energy: 1.242 (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: 6 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -480.152577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.152577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.259420 (E_RNA) where: Base-Base interactions energy: -356.749 where: short stacking energy: -119.640 Base-Backbone interact. energy: -0.188 local terms energy: -126.323072 where: bonds (distance) C4'-P energy: -18.952 bonds (distance) P-C4' energy: -19.412 flat angles C4'-P-C4' energy: -24.942 flat angles P-C4'-P energy: -24.924 tors. eta vs tors. theta energy: -38.093 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: 10, replica: 7 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -444.654944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.654944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.827377 (E_RNA) where: Base-Base interactions energy: -317.011 where: short stacking energy: -111.845 Base-Backbone interact. energy: -0.366 local terms energy: -129.450479 where: bonds (distance) C4'-P energy: -26.101 bonds (distance) P-C4' energy: -33.747 flat angles C4'-P-C4' energy: -20.351 flat angles P-C4'-P energy: -18.282 tors. eta vs tors. theta energy: -30.970 Dist. restrs. and SS energy: 2.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -598.108051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.108051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.271765 (E_RNA) where: Base-Base interactions energy: -429.327 where: short stacking energy: -165.564 Base-Backbone interact. energy: -0.089 local terms energy: -168.855363 where: bonds (distance) C4'-P energy: -31.327 bonds (distance) P-C4' energy: -32.148 flat angles C4'-P-C4' energy: -31.180 flat angles P-C4'-P energy: -25.447 tors. eta vs tors. theta energy: -48.754 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -591.469605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.469605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.627800 (E_RNA) where: Base-Base interactions energy: -422.284 where: short stacking energy: -163.659 Base-Backbone interact. energy: -0.002 local terms energy: -169.342496 where: bonds (distance) C4'-P energy: -27.189 bonds (distance) P-C4' energy: -32.445 flat angles C4'-P-C4' energy: -34.001 flat angles P-C4'-P energy: -25.548 tors. eta vs tors. theta energy: -50.159 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: 3 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -582.644816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.644816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.749860 (E_RNA) where: Base-Base interactions energy: -417.240 where: short stacking energy: -163.307 Base-Backbone interact. energy: -0.000 local terms energy: -165.509609 where: bonds (distance) C4'-P energy: -27.178 bonds (distance) P-C4' energy: -26.569 flat angles C4'-P-C4' energy: -32.621 flat angles P-C4'-P energy: -27.153 tors. eta vs tors. theta energy: -51.989 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: 127 Temperature: 1.050000 Total energy: -579.645879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.645879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.763429 (E_RNA) where: Base-Base interactions energy: -423.984 where: short stacking energy: -160.683 Base-Backbone interact. energy: -0.028 local terms energy: -155.751234 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -28.142 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -22.295 tors. eta vs tors. theta energy: -48.731 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: 9 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -552.332400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.332400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.906159 (E_RNA) where: Base-Base interactions energy: -406.989 where: short stacking energy: -164.242 Base-Backbone interact. energy: -0.001 local terms energy: -146.604463 where: bonds (distance) C4'-P energy: -27.260 bonds (distance) P-C4' energy: -18.356 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -21.137 tors. eta vs tors. theta energy: -48.906 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.688 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -526.073686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.073686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.137335 (E_RNA) where: Base-Base interactions energy: -382.717 where: short stacking energy: -146.453 Base-Backbone interact. energy: 0.818 local terms energy: -146.239040 where: bonds (distance) C4'-P energy: -24.436 bonds (distance) P-C4' energy: -27.964 flat angles C4'-P-C4' energy: -31.596 flat angles P-C4'-P energy: -21.856 tors. eta vs tors. theta energy: -40.386 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: 8 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -504.057530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.057530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.832094 (E_RNA) where: Base-Base interactions energy: -378.695 where: short stacking energy: -138.040 Base-Backbone interact. energy: -0.692 local terms energy: -126.445250 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -20.218 flat angles C4'-P-C4' energy: -27.027 flat angles P-C4'-P energy: -19.966 tors. eta vs tors. theta energy: -35.367 Dist. restrs. and SS energy: 1.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -519.107980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.107980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.857141 (E_RNA) where: Base-Base interactions energy: -384.251 where: short stacking energy: -136.859 Base-Backbone interact. energy: 7.553 local terms energy: -143.158322 where: bonds (distance) C4'-P energy: -21.379 bonds (distance) P-C4' energy: -24.483 flat angles C4'-P-C4' energy: -31.956 flat angles P-C4'-P energy: -23.054 tors. eta vs tors. theta energy: -42.285 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: 6 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -493.450360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.450360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.024531 (E_RNA) where: Base-Base interactions energy: -371.411 where: short stacking energy: -134.479 Base-Backbone interact. energy: -0.795 local terms energy: -122.867767 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -21.983 flat angles C4'-P-C4' energy: -21.026 flat angles P-C4'-P energy: -18.855 tors. eta vs tors. theta energy: -39.766 Dist. restrs. and SS energy: 1.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -469.400249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.400249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.489508 (E_RNA) where: Base-Base interactions energy: -345.541 where: short stacking energy: -124.632 Base-Backbone interact. energy: 0.456 local terms energy: -125.404266 where: bonds (distance) C4'-P energy: -22.752 bonds (distance) P-C4' energy: -19.195 flat angles C4'-P-C4' energy: -30.057 flat angles P-C4'-P energy: -16.183 tors. eta vs tors. theta energy: -37.217 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: 128 Temperature: 0.900000 Total energy: -598.512235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.512235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.714084 (E_RNA) where: Base-Base interactions energy: -435.183 where: short stacking energy: -167.217 Base-Backbone interact. energy: -0.003 local terms energy: -163.528819 where: bonds (distance) C4'-P energy: -23.496 bonds (distance) P-C4' energy: -29.809 flat angles C4'-P-C4' energy: -35.156 flat angles P-C4'-P energy: -24.599 tors. eta vs tors. theta energy: -50.470 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -588.037295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.037295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.652761 (E_RNA) where: Base-Base interactions energy: -427.373 where: short stacking energy: -158.989 Base-Backbone interact. energy: -0.579 local terms energy: -160.701031 where: bonds (distance) C4'-P energy: -31.402 bonds (distance) P-C4' energy: -29.769 flat angles C4'-P-C4' energy: -26.752 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: -49.800 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: 3, replica: 5 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -586.351118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.351118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.700577 (E_RNA) where: Base-Base interactions energy: -420.418 where: short stacking energy: -158.639 Base-Backbone interact. energy: -0.010 local terms energy: -166.273294 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -34.102 flat angles C4'-P-C4' energy: -33.323 flat angles P-C4'-P energy: -25.971 tors. eta vs tors. theta energy: -50.254 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: 3 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -571.056172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.056172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.522758 (E_RNA) where: Base-Base interactions energy: -414.808 where: short stacking energy: -157.755 Base-Backbone interact. energy: -0.240 local terms energy: -156.474727 where: bonds (distance) C4'-P energy: -29.140 bonds (distance) P-C4' energy: -25.999 flat angles C4'-P-C4' energy: -28.963 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -49.215 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -520.555108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.555108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.113408 (E_RNA) where: Base-Base interactions energy: -380.697 where: short stacking energy: -136.593 Base-Backbone interact. energy: -0.317 local terms energy: -140.100269 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -25.323 flat angles C4'-P-C4' energy: -26.730 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -40.542 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -548.146289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.146289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.665231 (E_RNA) where: Base-Base interactions energy: -403.817 where: short stacking energy: -154.693 Base-Backbone interact. energy: -0.093 local terms energy: -144.755497 where: bonds (distance) C4'-P energy: -19.415 bonds (distance) P-C4' energy: -29.151 flat angles C4'-P-C4' energy: -27.815 flat angles P-C4'-P energy: -22.264 tors. eta vs tors. theta energy: -46.110 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: 4 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -508.088010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.088010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.101948 (E_RNA) where: Base-Base interactions energy: -382.042 where: short stacking energy: -134.709 Base-Backbone interact. energy: 3.334 local terms energy: -130.394366 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -27.497 flat angles C4'-P-C4' energy: -25.843 flat angles P-C4'-P energy: -13.243 tors. eta vs tors. theta energy: -39.375 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -502.726465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.726465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.094143 (E_RNA) where: Base-Base interactions energy: -379.055 where: short stacking energy: -139.791 Base-Backbone interact. energy: -0.548 local terms energy: -124.491141 where: bonds (distance) C4'-P energy: -16.783 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -25.425 flat angles P-C4'-P energy: -21.976 tors. eta vs tors. theta energy: -37.711 Dist. restrs. and SS energy: 1.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -444.337267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.337267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.144911 (E_RNA) where: Base-Base interactions energy: -320.575 where: short stacking energy: -117.316 Base-Backbone interact. energy: 1.311 local terms energy: -130.881184 where: bonds (distance) C4'-P energy: -23.967 bonds (distance) P-C4' energy: -19.584 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -34.377 Dist. restrs. and SS energy: 5.808 (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: 6 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -493.425003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.425003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.607293 (E_RNA) where: Base-Base interactions energy: -370.402 where: short stacking energy: -140.401 Base-Backbone interact. energy: -0.138 local terms energy: -126.066963 where: bonds (distance) C4'-P energy: -16.221 bonds (distance) P-C4' energy: -24.120 flat angles C4'-P-C4' energy: -27.244 flat angles P-C4'-P energy: -20.866 tors. eta vs tors. theta energy: -37.617 Dist. restrs. and SS energy: 3.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -593.886705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.886705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.244867 (E_RNA) where: Base-Base interactions energy: -427.478 where: short stacking energy: -166.306 Base-Backbone interact. energy: -0.001 local terms energy: -166.765160 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -27.060 flat angles C4'-P-C4' energy: -34.402 flat angles P-C4'-P energy: -28.417 tors. eta vs tors. theta energy: -50.313 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: 2, replica: 5 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -582.606669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.606669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.842473 (E_RNA) where: Base-Base interactions energy: -419.296 where: short stacking energy: -161.323 Base-Backbone interact. energy: -0.003 local terms energy: -163.542876 where: bonds (distance) C4'-P energy: -29.553 bonds (distance) P-C4' energy: -29.256 flat angles C4'-P-C4' energy: -30.089 flat angles P-C4'-P energy: -23.540 tors. eta vs tors. theta energy: -51.104 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -575.381892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.381892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.025995 (E_RNA) where: Base-Base interactions energy: -420.108 where: short stacking energy: -162.973 Base-Backbone interact. energy: -0.006 local terms energy: -156.020877 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -28.538 flat angles C4'-P-C4' energy: -31.301 flat angles P-C4'-P energy: -22.576 tors. eta vs tors. theta energy: -46.605 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -579.059347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.059347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.422168 (E_RNA) where: Base-Base interactions energy: -419.428 where: short stacking energy: -157.785 Base-Backbone interact. energy: -0.045 local terms energy: -159.948989 where: bonds (distance) C4'-P energy: -29.377 bonds (distance) P-C4' energy: -22.153 flat angles C4'-P-C4' energy: -32.808 flat angles P-C4'-P energy: -25.017 tors. eta vs tors. theta energy: -50.594 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: 1 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -506.682669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.682669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.830615 (E_RNA) where: Base-Base interactions energy: -371.313 where: short stacking energy: -144.812 Base-Backbone interact. energy: 0.542 local terms energy: -139.059785 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -21.605 flat angles C4'-P-C4' energy: -33.133 flat angles P-C4'-P energy: -20.193 tors. eta vs tors. theta energy: -37.517 Dist. restrs. and SS energy: 3.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -529.246989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.246989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.774612 (E_RNA) where: Base-Base interactions energy: -397.438 where: short stacking energy: -150.550 Base-Backbone interact. energy: -0.101 local terms energy: -132.236182 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -22.396 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -16.412 tors. eta vs tors. theta energy: -40.108 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: 9 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -531.301941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.301941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.751942 (E_RNA) where: Base-Base interactions energy: -397.849 where: short stacking energy: -150.966 Base-Backbone interact. energy: -0.002 local terms energy: -137.110803 where: bonds (distance) C4'-P energy: -20.001 bonds (distance) P-C4' energy: -22.780 flat angles C4'-P-C4' energy: -27.890 flat angles P-C4'-P energy: -19.975 tors. eta vs tors. theta energy: -46.465 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.210 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -503.499235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.499235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.672282 (E_RNA) where: Base-Base interactions energy: -371.801 where: short stacking energy: -135.230 Base-Backbone interact. energy: -0.092 local terms energy: -132.779253 where: bonds (distance) C4'-P energy: -17.970 bonds (distance) P-C4' energy: -26.278 flat angles C4'-P-C4' energy: -26.173 flat angles P-C4'-P energy: -25.064 tors. eta vs tors. theta energy: -37.294 Dist. restrs. and SS energy: 1.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -438.061937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.061937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.898854 (E_RNA) where: Base-Base interactions energy: -315.247 where: short stacking energy: -116.328 Base-Backbone interact. energy: -0.177 local terms energy: -127.474619 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -24.945 flat angles C4'-P-C4' energy: -28.791 flat angles P-C4'-P energy: -16.409 tors. eta vs tors. theta energy: -32.189 Dist. restrs. and SS energy: 4.837 (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: 129 Temperature: 1.350000 Total energy: -493.759419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.759419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.802467 (E_RNA) where: Base-Base interactions energy: -367.542 where: short stacking energy: -135.122 Base-Backbone interact. energy: -0.257 local terms energy: -128.002987 where: bonds (distance) C4'-P energy: -21.211 bonds (distance) P-C4' energy: -22.624 flat angles C4'-P-C4' energy: -29.916 flat angles P-C4'-P energy: -15.993 tors. eta vs tors. theta energy: -38.259 Dist. restrs. and SS energy: 2.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -594.393692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.393692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.936119 (E_RNA) where: Base-Base interactions energy: -433.939 where: short stacking energy: -171.296 Base-Backbone interact. energy: -0.000 local terms energy: -160.996448 where: bonds (distance) C4'-P energy: -28.498 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -27.361 tors. eta vs tors. theta energy: -49.342 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: 2, replica: 5 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -586.499565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.499565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.624663 (E_RNA) where: Base-Base interactions energy: -426.494 where: short stacking energy: -163.541 Base-Backbone interact. energy: -0.239 local terms energy: -159.890746 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -32.024 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -25.713 tors. eta vs tors. theta energy: -48.564 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: 3 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -581.312804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.312804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.579105 (E_RNA) where: Base-Base interactions energy: -419.330 where: short stacking energy: -160.124 Base-Backbone interact. energy: -0.019 local terms energy: -162.229734 where: bonds (distance) C4'-P energy: -28.405 bonds (distance) P-C4' energy: -31.870 flat angles C4'-P-C4' energy: -29.566 flat angles P-C4'-P energy: -24.096 tors. eta vs tors. theta energy: -48.293 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: 2 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -574.490748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.490748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.998774 (E_RNA) where: Base-Base interactions energy: -416.174 where: short stacking energy: -162.889 Base-Backbone interact. energy: -0.156 local terms energy: -158.668556 where: bonds (distance) C4'-P energy: -18.547 bonds (distance) P-C4' energy: -32.442 flat angles C4'-P-C4' energy: -33.284 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -51.007 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: 5, replica: 1 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -522.092495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.092495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.593909 (E_RNA) where: Base-Base interactions energy: -382.237 where: short stacking energy: -134.625 Base-Backbone interact. energy: -0.903 local terms energy: -139.453242 where: bonds (distance) C4'-P energy: -23.098 bonds (distance) P-C4' energy: -28.567 flat angles C4'-P-C4' energy: -25.718 flat angles P-C4'-P energy: -20.499 tors. eta vs tors. theta energy: -41.571 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -537.581833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.581833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.854887 (E_RNA) where: Base-Base interactions energy: -402.622 where: short stacking energy: -151.761 Base-Backbone interact. energy: -0.072 local terms energy: -135.160666 where: bonds (distance) C4'-P energy: -21.121 bonds (distance) P-C4' energy: -19.292 flat angles C4'-P-C4' energy: -28.439 flat angles P-C4'-P energy: -18.049 tors. eta vs tors. theta energy: -48.260 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -551.791328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.791328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.973623 (E_RNA) where: Base-Base interactions energy: -418.989 where: short stacking energy: -159.938 Base-Backbone interact. energy: -0.004 local terms energy: -132.980852 where: bonds (distance) C4'-P energy: -12.509 bonds (distance) P-C4' energy: -19.721 flat angles C4'-P-C4' energy: -31.299 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -46.795 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -485.867699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.867699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.432958 (E_RNA) where: Base-Base interactions energy: -352.860 where: short stacking energy: -129.927 Base-Backbone interact. energy: 1.228 local terms energy: -135.801830 where: bonds (distance) C4'-P energy: -18.604 bonds (distance) P-C4' energy: -30.655 flat angles C4'-P-C4' energy: -30.085 flat angles P-C4'-P energy: -18.408 tors. eta vs tors. theta energy: -38.049 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: 9, replica: 6 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -478.984734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.984734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.075014 (E_RNA) where: Base-Base interactions energy: -345.773 where: short stacking energy: -128.056 Base-Backbone interact. energy: -0.672 local terms energy: -134.629776 where: bonds (distance) C4'-P energy: -20.754 bonds (distance) P-C4' energy: -28.726 flat angles C4'-P-C4' energy: -27.785 flat angles P-C4'-P energy: -16.512 tors. eta vs tors. theta energy: -40.851 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: 10, replica: 7 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -431.492396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.492396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.329813 (E_RNA) where: Base-Base interactions energy: -321.254 where: short stacking energy: -116.588 Base-Backbone interact. energy: 0.822 local terms energy: -118.897709 where: bonds (distance) C4'-P energy: -23.088 bonds (distance) P-C4' energy: -26.302 flat angles C4'-P-C4' energy: -23.854 flat angles P-C4'-P energy: -14.578 tors. eta vs tors. theta energy: -31.076 Dist. restrs. and SS energy: 7.837 (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: 10 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -598.658333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.658333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.835707 (E_RNA) where: Base-Base interactions energy: -431.886 where: short stacking energy: -169.292 Base-Backbone interact. energy: -0.001 local terms energy: -166.948954 where: bonds (distance) C4'-P energy: -28.058 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -27.814 tors. eta vs tors. theta energy: -50.095 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -589.729282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.729282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.908598 (E_RNA) where: Base-Base interactions energy: -423.689 where: short stacking energy: -158.446 Base-Backbone interact. energy: -0.002 local terms energy: -166.217538 where: bonds (distance) C4'-P energy: -26.795 bonds (distance) P-C4' energy: -29.317 flat angles C4'-P-C4' energy: -32.855 flat angles P-C4'-P energy: -27.821 tors. eta vs tors. theta energy: -49.430 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -583.221158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.221158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.505617 (E_RNA) where: Base-Base interactions energy: -425.382 where: short stacking energy: -165.790 Base-Backbone interact. energy: -0.001 local terms energy: -158.122147 where: bonds (distance) C4'-P energy: -22.878 bonds (distance) P-C4' energy: -25.991 flat angles C4'-P-C4' energy: -32.700 flat angles P-C4'-P energy: -26.653 tors. eta vs tors. theta energy: -49.899 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: 2 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -569.504845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.504845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.800428 (E_RNA) where: Base-Base interactions energy: -412.551 where: short stacking energy: -161.975 Base-Backbone interact. energy: -0.000 local terms energy: -157.249148 where: bonds (distance) C4'-P energy: -31.957 bonds (distance) P-C4' energy: -23.336 flat angles C4'-P-C4' energy: -26.997 flat angles P-C4'-P energy: -26.107 tors. eta vs tors. theta energy: -48.852 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: 1 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -531.360319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.360319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.669341 (E_RNA) where: Base-Base interactions energy: -387.060 where: short stacking energy: -144.940 Base-Backbone interact. energy: 3.056 local terms energy: -148.665684 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -30.708 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -18.339 tors. eta vs tors. theta energy: -41.352 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: 6, replica: 9 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -541.343134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.343134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.922815 (E_RNA) where: Base-Base interactions energy: -407.880 where: short stacking energy: -158.463 Base-Backbone interact. energy: -0.046 local terms energy: -134.183006 where: bonds (distance) C4'-P energy: -20.749 bonds (distance) P-C4' energy: -23.497 flat angles C4'-P-C4' energy: -27.277 flat angles P-C4'-P energy: -15.241 tors. eta vs tors. theta energy: -47.419 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -547.146343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.146343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.273210 (E_RNA) where: Base-Base interactions energy: -407.756 where: short stacking energy: -155.120 Base-Backbone interact. energy: -0.012 local terms energy: -139.505491 where: bonds (distance) C4'-P energy: -20.729 bonds (distance) P-C4' energy: -25.176 flat angles C4'-P-C4' energy: -23.596 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -47.935 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -497.935395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.935395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.567306 (E_RNA) where: Base-Base interactions energy: -372.304 where: short stacking energy: -133.794 Base-Backbone interact. energy: -1.422 local terms energy: -125.842255 where: bonds (distance) C4'-P energy: -13.464 bonds (distance) P-C4' energy: -24.942 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -20.355 tors. eta vs tors. theta energy: -36.264 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: 9, replica: 8 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -487.044396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.044396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.825002 (E_RNA) where: Base-Base interactions energy: -363.070 where: short stacking energy: -131.651 Base-Backbone interact. energy: -0.788 local terms energy: -126.966575 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -22.030 flat angles C4'-P-C4' energy: -23.052 flat angles P-C4'-P energy: -19.974 tors. eta vs tors. theta energy: -39.362 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: 10, replica: 7 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -433.032125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.032125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.803944 (E_RNA) where: Base-Base interactions energy: -325.668 where: short stacking energy: -112.085 Base-Backbone interact. energy: -1.094 local terms energy: -109.042219 where: bonds (distance) C4'-P energy: -16.611 bonds (distance) P-C4' energy: -28.167 flat angles C4'-P-C4' energy: -23.466 flat angles P-C4'-P energy: -10.928 tors. eta vs tors. theta energy: -29.870 Dist. restrs. and SS energy: 2.772 (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: 5 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -593.935044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.935044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.093508 (E_RNA) where: Base-Base interactions energy: -428.274 where: short stacking energy: -163.810 Base-Backbone interact. energy: -0.303 local terms energy: -165.516043 where: bonds (distance) C4'-P energy: -30.609 bonds (distance) P-C4' energy: -25.697 flat angles C4'-P-C4' energy: -34.378 flat angles P-C4'-P energy: -22.713 tors. eta vs tors. theta energy: -52.119 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -595.063919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.063919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.263258 (E_RNA) where: Base-Base interactions energy: -420.800 where: short stacking energy: -158.796 Base-Backbone interact. energy: -0.001 local terms energy: -174.462450 where: bonds (distance) C4'-P energy: -29.514 bonds (distance) P-C4' energy: -35.638 flat angles C4'-P-C4' energy: -33.295 flat angles P-C4'-P energy: -25.124 tors. eta vs tors. theta energy: -50.892 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: 3 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -581.401382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.401382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.834629 (E_RNA) where: Base-Base interactions energy: -413.754 where: short stacking energy: -160.310 Base-Backbone interact. energy: -0.576 local terms energy: -168.221313 where: bonds (distance) C4'-P energy: -28.921 bonds (distance) P-C4' energy: -33.069 flat angles C4'-P-C4' energy: -33.613 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -49.825 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.717 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -565.305972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.305972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.491242 (E_RNA) where: Base-Base interactions energy: -419.699 where: short stacking energy: -163.243 Base-Backbone interact. energy: -0.239 local terms energy: -145.553320 where: bonds (distance) C4'-P energy: -28.259 bonds (distance) P-C4' energy: -27.009 flat angles C4'-P-C4' energy: -23.339 flat angles P-C4'-P energy: -18.597 tors. eta vs tors. theta energy: -48.349 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -547.656469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.656469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.914185 (E_RNA) where: Base-Base interactions energy: -408.631 where: short stacking energy: -155.817 Base-Backbone interact. energy: 0.439 local terms energy: -139.721693 where: bonds (distance) C4'-P energy: -25.671 bonds (distance) P-C4' energy: -16.054 flat angles C4'-P-C4' energy: -26.911 flat angles P-C4'-P energy: -23.506 tors. eta vs tors. theta energy: -47.579 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -523.532553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.532553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.690802 (E_RNA) where: Base-Base interactions energy: -389.275 where: short stacking energy: -143.427 Base-Backbone interact. energy: -0.605 local terms energy: -134.811265 where: bonds (distance) C4'-P energy: -17.810 bonds (distance) P-C4' energy: -22.874 flat angles C4'-P-C4' energy: -29.934 flat angles P-C4'-P energy: -25.125 tors. eta vs tors. theta energy: -39.069 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: 7, replica: 4 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -541.030897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.030897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.428924 (E_RNA) where: Base-Base interactions energy: -400.341 where: short stacking energy: -151.602 Base-Backbone interact. energy: -0.271 local terms energy: -140.942141 where: bonds (distance) C4'-P energy: -21.959 bonds (distance) P-C4' energy: -25.310 flat angles C4'-P-C4' energy: -28.172 flat angles P-C4'-P energy: -17.688 tors. eta vs tors. theta energy: -47.814 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -502.341868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.341868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.306614 (E_RNA) where: Base-Base interactions energy: -376.123 where: short stacking energy: -141.955 Base-Backbone interact. energy: 3.984 local terms energy: -131.167350 where: bonds (distance) C4'-P energy: -17.528 bonds (distance) P-C4' energy: -21.699 flat angles C4'-P-C4' energy: -29.110 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -42.037 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -488.822313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.822313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.498773 (E_RNA) where: Base-Base interactions energy: -352.289 where: short stacking energy: -129.487 Base-Backbone interact. energy: 1.471 local terms energy: -138.680621 where: bonds (distance) C4'-P energy: -21.315 bonds (distance) P-C4' energy: -28.774 flat angles C4'-P-C4' energy: -29.656 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -37.120 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -399.098509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.098509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.328220 (E_RNA) where: Base-Base interactions energy: -292.446 where: short stacking energy: -106.432 Base-Backbone interact. energy: 0.269 local terms energy: -116.151383 where: bonds (distance) C4'-P energy: -19.741 bonds (distance) P-C4' energy: -22.339 flat angles C4'-P-C4' energy: -27.364 flat angles P-C4'-P energy: -17.489 tors. eta vs tors. theta energy: -29.217 Dist. restrs. and SS energy: 9.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -598.185836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.185836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.561970 (E_RNA) where: Base-Base interactions energy: -424.208 where: short stacking energy: -162.259 Base-Backbone interact. energy: -0.001 local terms energy: -174.353351 where: bonds (distance) C4'-P energy: -31.752 bonds (distance) P-C4' energy: -31.780 flat angles C4'-P-C4' energy: -35.594 flat angles P-C4'-P energy: -24.517 tors. eta vs tors. theta energy: -50.710 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -585.939520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.939520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.426860 (E_RNA) where: Base-Base interactions energy: -430.455 where: short stacking energy: -166.624 Base-Backbone interact. energy: -0.001 local terms energy: -155.971380 where: bonds (distance) C4'-P energy: -22.457 bonds (distance) P-C4' energy: -30.784 flat angles C4'-P-C4' energy: -31.851 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: -49.541 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: 10 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -585.398942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.398942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.000291 (E_RNA) where: Base-Base interactions energy: -419.660 where: short stacking energy: -160.952 Base-Backbone interact. energy: -0.001 local terms energy: -166.339665 where: bonds (distance) C4'-P energy: -27.399 bonds (distance) P-C4' energy: -31.665 flat angles C4'-P-C4' energy: -32.457 flat angles P-C4'-P energy: -23.899 tors. eta vs tors. theta energy: -50.920 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: 4, replica: 9 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -571.935237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.935237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.459784 (E_RNA) where: Base-Base interactions energy: -412.539 where: short stacking energy: -158.339 Base-Backbone interact. energy: -0.001 local terms energy: -160.224446 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -30.502 flat angles C4'-P-C4' energy: -31.881 flat angles P-C4'-P energy: -22.402 tors. eta vs tors. theta energy: -49.593 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -554.051054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.051054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.503108 (E_RNA) where: Base-Base interactions energy: -415.930 where: short stacking energy: -163.229 Base-Backbone interact. energy: -0.158 local terms energy: -138.414772 where: bonds (distance) C4'-P energy: -19.722 bonds (distance) P-C4' energy: -23.938 flat angles C4'-P-C4' energy: -23.338 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -48.466 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -550.452296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.452296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.727132 (E_RNA) where: Base-Base interactions energy: -405.514 where: short stacking energy: -147.229 Base-Backbone interact. energy: -0.167 local terms energy: -145.046415 where: bonds (distance) C4'-P energy: -28.202 bonds (distance) P-C4' energy: -26.690 flat angles C4'-P-C4' energy: -25.312 flat angles P-C4'-P energy: -18.064 tors. eta vs tors. theta energy: -46.779 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -520.765004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.765004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.115670 (E_RNA) where: Base-Base interactions energy: -385.698 where: short stacking energy: -141.813 Base-Backbone interact. energy: 0.082 local terms energy: -137.499761 where: bonds (distance) C4'-P energy: -17.560 bonds (distance) P-C4' energy: -32.539 flat angles C4'-P-C4' energy: -30.225 flat angles P-C4'-P energy: -18.955 tors. eta vs tors. theta energy: -38.221 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: 8, replica: 6 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -524.197822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.197822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.559499 (E_RNA) where: Base-Base interactions energy: -376.479 where: short stacking energy: -142.015 Base-Backbone interact. energy: 0.271 local terms energy: -149.352108 where: bonds (distance) C4'-P energy: -18.863 bonds (distance) P-C4' energy: -29.348 flat angles C4'-P-C4' energy: -35.383 flat angles P-C4'-P energy: -26.965 tors. eta vs tors. theta energy: -38.792 Dist. restrs. and SS energy: 1.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -459.352310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.352310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.028565 (E_RNA) where: Base-Base interactions energy: -330.701 where: short stacking energy: -127.115 Base-Backbone interact. energy: -0.191 local terms energy: -134.253717 where: bonds (distance) C4'-P energy: -29.403 bonds (distance) P-C4' energy: -22.167 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -14.723 tors. eta vs tors. theta energy: -35.764 Dist. restrs. and SS energy: 5.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -398.019996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.019996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.422078 (E_RNA) where: Base-Base interactions energy: -291.589 where: short stacking energy: -103.047 Base-Backbone interact. energy: 0.148 local terms energy: -112.980919 where: bonds (distance) C4'-P energy: -17.120 bonds (distance) P-C4' energy: -24.911 flat angles C4'-P-C4' energy: -24.843 flat angles P-C4'-P energy: -15.842 tors. eta vs tors. theta energy: -30.264 Dist. restrs. and SS energy: 6.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -595.620270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.620270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.907602 (E_RNA) where: Base-Base interactions energy: -429.241 where: short stacking energy: -167.873 Base-Backbone interact. energy: -0.000 local terms energy: -166.666399 where: bonds (distance) C4'-P energy: -29.008 bonds (distance) P-C4' energy: -31.778 flat angles C4'-P-C4' energy: -33.834 flat angles P-C4'-P energy: -21.958 tors. eta vs tors. theta energy: -50.089 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -597.958465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.958465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.321982 (E_RNA) where: Base-Base interactions energy: -424.832 where: short stacking energy: -167.113 Base-Backbone interact. energy: -0.000 local terms energy: -173.489726 where: bonds (distance) C4'-P energy: -29.409 bonds (distance) P-C4' energy: -31.947 flat angles C4'-P-C4' energy: -34.062 flat angles P-C4'-P energy: -25.714 tors. eta vs tors. theta energy: -52.357 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: 9 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -574.467618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.467618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.516729 (E_RNA) where: Base-Base interactions energy: -414.872 where: short stacking energy: -156.092 Base-Backbone interact. energy: -0.001 local terms energy: -159.799364 where: bonds (distance) C4'-P energy: -26.695 bonds (distance) P-C4' energy: -30.026 flat angles C4'-P-C4' energy: -28.800 flat angles P-C4'-P energy: -24.770 tors. eta vs tors. theta energy: -49.508 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -579.017125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.017125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.528767 (E_RNA) where: Base-Base interactions energy: -417.975 where: short stacking energy: -161.323 Base-Backbone interact. energy: -0.001 local terms energy: -161.552200 where: bonds (distance) C4'-P energy: -26.889 bonds (distance) P-C4' energy: -31.568 flat angles C4'-P-C4' energy: -30.780 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -51.212 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: 4 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -559.544127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.544127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.194870 (E_RNA) where: Base-Base interactions energy: -406.252 where: short stacking energy: -157.161 Base-Backbone interact. energy: -0.003 local terms energy: -153.940389 where: bonds (distance) C4'-P energy: -27.366 bonds (distance) P-C4' energy: -30.310 flat angles C4'-P-C4' energy: -27.182 flat angles P-C4'-P energy: -21.869 tors. eta vs tors. theta energy: -47.214 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: 6, replica: 2 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -548.699598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.699598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.230587 (E_RNA) where: Base-Base interactions energy: -404.888 where: short stacking energy: -148.113 Base-Backbone interact. energy: -0.004 local terms energy: -144.814052 where: bonds (distance) C4'-P energy: -19.062 bonds (distance) P-C4' energy: -29.686 flat angles C4'-P-C4' energy: -24.500 flat angles P-C4'-P energy: -25.187 tors. eta vs tors. theta energy: -46.379 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.475 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -503.830456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.830456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.144263 (E_RNA) where: Base-Base interactions energy: -384.309 where: short stacking energy: -140.652 Base-Backbone interact. energy: -0.978 local terms energy: -121.857598 where: bonds (distance) C4'-P energy: -18.202 bonds (distance) P-C4' energy: -23.138 flat angles C4'-P-C4' energy: -23.099 flat angles P-C4'-P energy: -19.854 tors. eta vs tors. theta energy: -37.564 Dist. restrs. and SS energy: 3.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -500.118240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.118240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.534865 (E_RNA) where: Base-Base interactions energy: -374.323 where: short stacking energy: -137.161 Base-Backbone interact. energy: 1.406 local terms energy: -131.617798 where: bonds (distance) C4'-P energy: -23.927 bonds (distance) P-C4' energy: -28.589 flat angles C4'-P-C4' energy: -27.932 flat angles P-C4'-P energy: -14.325 tors. eta vs tors. theta energy: -36.844 Dist. restrs. and SS energy: 4.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -472.982648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.982648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.025174 (E_RNA) where: Base-Base interactions energy: -356.643 where: short stacking energy: -127.452 Base-Backbone interact. energy: 4.882 local terms energy: -125.836740 where: bonds (distance) C4'-P energy: -28.170 bonds (distance) P-C4' energy: -20.851 flat angles C4'-P-C4' energy: -23.125 flat angles P-C4'-P energy: -18.533 tors. eta vs tors. theta energy: -35.158 Dist. restrs. and SS energy: 4.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.573 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -397.723921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.723921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.595900 (E_RNA) where: Base-Base interactions energy: -299.526 where: short stacking energy: -107.211 Base-Backbone interact. energy: 3.751 local terms energy: -106.820953 where: bonds (distance) C4'-P energy: -19.346 bonds (distance) P-C4' energy: -20.434 flat angles C4'-P-C4' energy: -24.626 flat angles P-C4'-P energy: -11.548 tors. eta vs tors. theta energy: -30.868 Dist. restrs. and SS energy: 4.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -592.924306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.924306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.159634 (E_RNA) where: Base-Base interactions energy: -426.978 where: short stacking energy: -164.672 Base-Backbone interact. energy: -0.001 local terms energy: -166.253950 where: bonds (distance) C4'-P energy: -27.910 bonds (distance) P-C4' energy: -28.089 flat angles C4'-P-C4' energy: -34.634 flat angles P-C4'-P energy: -24.783 tors. eta vs tors. theta energy: -50.838 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -590.210999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.210999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.461166 (E_RNA) where: Base-Base interactions energy: -426.328 where: short stacking energy: -166.910 Base-Backbone interact. energy: -0.015 local terms energy: -164.117393 where: bonds (distance) C4'-P energy: -29.590 bonds (distance) P-C4' energy: -29.258 flat angles C4'-P-C4' energy: -31.746 flat angles P-C4'-P energy: -21.694 tors. eta vs tors. theta energy: -51.829 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -578.618499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.618499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.729169 (E_RNA) where: Base-Base interactions energy: -420.751 where: short stacking energy: -158.867 Base-Backbone interact. energy: -0.003 local terms energy: -157.975202 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -30.484 flat angles C4'-P-C4' energy: -31.743 flat angles P-C4'-P energy: -20.638 tors. eta vs tors. theta energy: -49.599 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: 135 Temperature: 1.050000 Total energy: -556.742846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.742846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.150562 (E_RNA) where: Base-Base interactions energy: -409.620 where: short stacking energy: -157.452 Base-Backbone interact. energy: -0.004 local terms energy: -147.526439 where: bonds (distance) C4'-P energy: -24.553 bonds (distance) P-C4' energy: -24.815 flat angles C4'-P-C4' energy: -26.239 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -47.967 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -575.729304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.729304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.223355 (E_RNA) where: Base-Base interactions energy: -416.725 where: short stacking energy: -158.149 Base-Backbone interact. energy: -0.004 local terms energy: -159.493466 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -27.795 flat angles C4'-P-C4' energy: -30.753 flat angles P-C4'-P energy: -23.631 tors. eta vs tors. theta energy: -51.200 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: 1 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -516.436506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.436506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.287792 (E_RNA) where: Base-Base interactions energy: -379.121 where: short stacking energy: -135.428 Base-Backbone interact. energy: -1.799 local terms energy: -136.367918 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -28.843 flat angles C4'-P-C4' energy: -26.641 flat angles P-C4'-P energy: -19.448 tors. eta vs tors. theta energy: -38.046 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: 2 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -551.108147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.108147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.630400 (E_RNA) where: Base-Base interactions energy: -410.286 where: short stacking energy: -153.925 Base-Backbone interact. energy: -0.003 local terms energy: -141.340822 where: bonds (distance) C4'-P energy: -23.988 bonds (distance) P-C4' energy: -21.955 flat angles C4'-P-C4' energy: -28.772 flat angles P-C4'-P energy: -20.295 tors. eta vs tors. theta energy: -46.330 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -485.308436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.308436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.869412 (E_RNA) where: Base-Base interactions energy: -364.185 where: short stacking energy: -127.902 Base-Backbone interact. energy: -0.141 local terms energy: -123.543422 where: bonds (distance) C4'-P energy: -19.652 bonds (distance) P-C4' energy: -24.679 flat angles C4'-P-C4' energy: -26.989 flat angles P-C4'-P energy: -16.669 tors. eta vs tors. theta energy: -35.555 Dist. restrs. and SS energy: 2.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -465.685282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.685282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.180597 (E_RNA) where: Base-Base interactions energy: -351.759 where: short stacking energy: -132.543 Base-Backbone interact. energy: -0.321 local terms energy: -117.277402 where: bonds (distance) C4'-P energy: -21.402 bonds (distance) P-C4' energy: -14.586 flat angles C4'-P-C4' energy: -25.137 flat angles P-C4'-P energy: -21.883 tors. eta vs tors. theta energy: -34.270 Dist. restrs. and SS energy: 2.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.177 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -408.759349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.759349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.518181 (E_RNA) where: Base-Base interactions energy: -307.728 where: short stacking energy: -96.923 Base-Backbone interact. energy: 1.947 local terms energy: -104.865289 where: bonds (distance) C4'-P energy: -21.488 bonds (distance) P-C4' energy: -18.346 flat angles C4'-P-C4' energy: -25.248 flat angles P-C4'-P energy: -12.886 tors. eta vs tors. theta energy: -26.898 Dist. restrs. and SS energy: 1.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -599.915528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.915528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.122368 (E_RNA) where: Base-Base interactions energy: -431.510 where: short stacking energy: -166.948 Base-Backbone interact. energy: -0.001 local terms energy: -168.611666 where: bonds (distance) C4'-P energy: -26.623 bonds (distance) P-C4' energy: -29.297 flat angles C4'-P-C4' energy: -32.220 flat angles P-C4'-P energy: -28.517 tors. eta vs tors. theta energy: -51.954 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -582.675091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.675091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.231583 (E_RNA) where: Base-Base interactions energy: -427.036 where: short stacking energy: -166.347 Base-Backbone interact. energy: -0.123 local terms energy: -163.112155 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -26.824 flat angles C4'-P-C4' energy: -36.073 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -52.746 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 7.039 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -571.893521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.893521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.209701 (E_RNA) where: Base-Base interactions energy: -421.764 where: short stacking energy: -166.292 Base-Backbone interact. energy: -0.001 local terms energy: -150.444521 where: bonds (distance) C4'-P energy: -27.469 bonds (distance) P-C4' energy: -23.746 flat angles C4'-P-C4' energy: -27.992 flat angles P-C4'-P energy: -22.896 tors. eta vs tors. theta energy: -48.341 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: 4 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -575.782042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.782042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.066936 (E_RNA) where: Base-Base interactions energy: -426.326 where: short stacking energy: -162.873 Base-Backbone interact. energy: -0.029 local terms energy: -149.711008 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -24.845 flat angles C4'-P-C4' energy: -30.056 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -49.693 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -575.200554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.200554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.918058 (E_RNA) where: Base-Base interactions energy: -418.992 where: short stacking energy: -162.474 Base-Backbone interact. energy: -0.178 local terms energy: -156.747865 where: bonds (distance) C4'-P energy: -24.780 bonds (distance) P-C4' energy: -25.122 flat angles C4'-P-C4' energy: -33.094 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -49.236 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -513.598193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.598193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.617560 (E_RNA) where: Base-Base interactions energy: -375.332 where: short stacking energy: -139.058 Base-Backbone interact. energy: -0.656 local terms energy: -140.629190 where: bonds (distance) C4'-P energy: -22.357 bonds (distance) P-C4' energy: -30.976 flat angles C4'-P-C4' energy: -29.970 flat angles P-C4'-P energy: -17.304 tors. eta vs tors. theta energy: -40.022 Dist. restrs. and SS energy: 3.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -559.691956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.691956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.393663 (E_RNA) where: Base-Base interactions energy: -413.827 where: short stacking energy: -163.242 Base-Backbone interact. energy: -0.001 local terms energy: -146.565488 where: bonds (distance) C4'-P energy: -21.532 bonds (distance) P-C4' energy: -24.600 flat angles C4'-P-C4' energy: -29.425 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -49.165 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -480.450596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.450596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.355887 (E_RNA) where: Base-Base interactions energy: -347.338 where: short stacking energy: -130.990 Base-Backbone interact. energy: 0.417 local terms energy: -137.435009 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -29.241 flat angles C4'-P-C4' energy: -25.154 flat angles P-C4'-P energy: -17.159 tors. eta vs tors. theta energy: -39.233 Dist. restrs. and SS energy: 3.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -430.987784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.987784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.314824 (E_RNA) where: Base-Base interactions energy: -324.286 where: short stacking energy: -110.538 Base-Backbone interact. energy: 1.366 local terms energy: -110.394711 where: bonds (distance) C4'-P energy: -20.642 bonds (distance) P-C4' energy: -22.810 flat angles C4'-P-C4' energy: -24.595 flat angles P-C4'-P energy: -16.604 tors. eta vs tors. theta energy: -25.743 Dist. restrs. and SS energy: 2.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -462.110141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.110141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.392010 (E_RNA) where: Base-Base interactions energy: -346.823 where: short stacking energy: -123.748 Base-Backbone interact. energy: -0.028 local terms energy: -117.540375 where: bonds (distance) C4'-P energy: -22.486 bonds (distance) P-C4' energy: -27.288 flat angles C4'-P-C4' energy: -19.576 flat angles P-C4'-P energy: -9.545 tors. eta vs tors. theta energy: -38.645 Dist. restrs. and SS energy: 2.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -599.799432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.799432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.975834 (E_RNA) where: Base-Base interactions energy: -429.831 where: short stacking energy: -168.774 Base-Backbone interact. energy: -0.042 local terms energy: -170.268414 where: bonds (distance) C4'-P energy: -29.770 bonds (distance) P-C4' energy: -31.266 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -25.527 tors. eta vs tors. theta energy: -51.492 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -581.659163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.659163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.823925 (E_RNA) where: Base-Base interactions energy: -419.875 where: short stacking energy: -160.214 Base-Backbone interact. energy: -0.002 local terms energy: -162.102729 where: bonds (distance) C4'-P energy: -27.321 bonds (distance) P-C4' energy: -34.283 flat angles C4'-P-C4' energy: -32.113 flat angles P-C4'-P energy: -17.666 tors. eta vs tors. theta energy: -50.720 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -593.093523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.093523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.319310 (E_RNA) where: Base-Base interactions energy: -431.561 where: short stacking energy: -166.630 Base-Backbone interact. energy: -0.005 local terms energy: -161.753410 where: bonds (distance) C4'-P energy: -24.170 bonds (distance) P-C4' energy: -29.776 flat angles C4'-P-C4' energy: -33.254 flat angles P-C4'-P energy: -25.856 tors. eta vs tors. theta energy: -48.698 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -570.886453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.886453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.840014 (E_RNA) where: Base-Base interactions energy: -415.619 where: short stacking energy: -164.521 Base-Backbone interact. energy: -0.000 local terms energy: -156.433386 where: bonds (distance) C4'-P energy: -23.653 bonds (distance) P-C4' energy: -22.770 flat angles C4'-P-C4' energy: -34.756 flat angles P-C4'-P energy: -24.732 tors. eta vs tors. theta energy: -50.522 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -561.862380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.862380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.410506 (E_RNA) where: Base-Base interactions energy: -409.505 where: short stacking energy: -164.022 Base-Backbone interact. energy: -0.005 local terms energy: -152.901060 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -27.190 flat angles C4'-P-C4' energy: -32.387 flat angles P-C4'-P energy: -22.422 tors. eta vs tors. theta energy: -47.720 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: 2 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -561.738601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.738601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.007765 (E_RNA) where: Base-Base interactions energy: -414.776 where: short stacking energy: -163.634 Base-Backbone interact. energy: -0.004 local terms energy: -147.347366 where: bonds (distance) C4'-P energy: -22.353 bonds (distance) P-C4' energy: -21.608 flat angles C4'-P-C4' energy: -31.065 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -48.082 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -505.509790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.509790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.520274 (E_RNA) where: Base-Base interactions energy: -372.513 where: short stacking energy: -136.410 Base-Backbone interact. energy: -0.133 local terms energy: -137.874858 where: bonds (distance) C4'-P energy: -19.864 bonds (distance) P-C4' energy: -27.593 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -20.256 tors. eta vs tors. theta energy: -39.113 Dist. restrs. and SS energy: 5.010 (S_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: 137 Temperature: 1.250000 Total energy: -492.801588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.801588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.976812 (E_RNA) where: Base-Base interactions energy: -365.101 where: short stacking energy: -132.904 Base-Backbone interact. energy: 5.287 local terms energy: -137.162949 where: bonds (distance) C4'-P energy: -26.944 bonds (distance) P-C4' energy: -22.862 flat angles C4'-P-C4' energy: -27.886 flat angles P-C4'-P energy: -19.931 tors. eta vs tors. theta energy: -39.540 Dist. restrs. and SS energy: 4.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -415.105272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.105272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.164315 (E_RNA) where: Base-Base interactions energy: -335.847 where: short stacking energy: -113.168 Base-Backbone interact. energy: 3.815 local terms energy: -86.132419 where: bonds (distance) C4'-P energy: -15.780 bonds (distance) P-C4' energy: -17.846 flat angles C4'-P-C4' energy: -25.192 flat angles P-C4'-P energy: -5.217 tors. eta vs tors. theta energy: -22.097 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: 10, replica: 8 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -467.377551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.377551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.375582 (E_RNA) where: Base-Base interactions energy: -347.401 where: short stacking energy: -121.617 Base-Backbone interact. energy: -0.255 local terms energy: -122.719451 where: bonds (distance) C4'-P energy: -18.582 bonds (distance) P-C4' energy: -21.205 flat angles C4'-P-C4' energy: -22.587 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -36.665 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: 1, replica: 5 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -595.765490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.765490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.944162 (E_RNA) where: Base-Base interactions energy: -433.393 where: short stacking energy: -171.905 Base-Backbone interact. energy: -0.007 local terms energy: -162.825734 where: bonds (distance) C4'-P energy: -26.001 bonds (distance) P-C4' energy: -33.241 flat angles C4'-P-C4' energy: -33.323 flat angles P-C4'-P energy: -18.645 tors. eta vs tors. theta energy: -51.615 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -590.481133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.481133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.532378 (E_RNA) where: Base-Base interactions energy: -429.075 where: short stacking energy: -158.815 Base-Backbone interact. energy: -0.002 local terms energy: -161.455098 where: bonds (distance) C4'-P energy: -26.455 bonds (distance) P-C4' energy: -32.521 flat angles C4'-P-C4' energy: -28.464 flat angles P-C4'-P energy: -25.022 tors. eta vs tors. theta energy: -48.993 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -576.529978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.529978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.243646 (E_RNA) where: Base-Base interactions energy: -417.945 where: short stacking energy: -164.042 Base-Backbone interact. energy: -0.577 local terms energy: -158.721808 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -33.465 flat angles P-C4'-P energy: -24.976 tors. eta vs tors. theta energy: -50.913 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -581.316119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.316119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.641541 (E_RNA) where: Base-Base interactions energy: -424.294 where: short stacking energy: -163.048 Base-Backbone interact. energy: -0.000 local terms energy: -159.837923 where: bonds (distance) C4'-P energy: -26.576 bonds (distance) P-C4' energy: -29.006 flat angles C4'-P-C4' energy: -32.021 flat angles P-C4'-P energy: -20.974 tors. eta vs tors. theta energy: -51.260 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.491 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -559.335974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.335974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.532503 (E_RNA) where: Base-Base interactions energy: -410.515 where: short stacking energy: -154.586 Base-Backbone interact. energy: -0.001 local terms energy: -149.668163 where: bonds (distance) C4'-P energy: -26.536 bonds (distance) P-C4' energy: -25.644 flat angles C4'-P-C4' energy: -30.688 flat angles P-C4'-P energy: -19.340 tors. eta vs tors. theta energy: -47.460 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.652 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -586.614463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.614463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.731040 (E_RNA) where: Base-Base interactions energy: -425.835 where: short stacking energy: -163.783 Base-Backbone interact. energy: -0.002 local terms energy: -162.838262 where: bonds (distance) C4'-P energy: -27.526 bonds (distance) P-C4' energy: -31.925 flat angles C4'-P-C4' energy: -30.581 flat angles P-C4'-P energy: -21.015 tors. eta vs tors. theta energy: -51.791 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.945 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -525.428181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.428181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.334494 (E_RNA) where: Base-Base interactions energy: -377.010 where: short stacking energy: -136.627 Base-Backbone interact. energy: -0.531 local terms energy: -148.793443 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -31.576 flat angles C4'-P-C4' energy: -29.185 flat angles P-C4'-P energy: -23.768 tors. eta vs tors. theta energy: -38.295 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -488.438656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.438656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.736372 (E_RNA) where: Base-Base interactions energy: -366.086 where: short stacking energy: -137.498 Base-Backbone interact. energy: -1.364 local terms energy: -124.287220 where: bonds (distance) C4'-P energy: -18.345 bonds (distance) P-C4' energy: -21.598 flat angles C4'-P-C4' energy: -28.345 flat angles P-C4'-P energy: -17.311 tors. eta vs tors. theta energy: -38.689 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: 9, replica: 8 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -480.487555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.487555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.482160 (E_RNA) where: Base-Base interactions energy: -366.351 where: short stacking energy: -130.234 Base-Backbone interact. energy: 0.969 local terms energy: -117.099698 where: bonds (distance) C4'-P energy: -8.596 bonds (distance) P-C4' energy: -24.493 flat angles C4'-P-C4' energy: -32.408 flat angles P-C4'-P energy: -14.837 tors. eta vs tors. theta energy: -36.766 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: 7 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -381.737153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.737153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.818031 (E_RNA) where: Base-Base interactions energy: -286.181 where: short stacking energy: -99.730 Base-Backbone interact. energy: 1.454 local terms energy: -105.155314 where: bonds (distance) C4'-P energy: -20.911 bonds (distance) P-C4' energy: -22.233 flat angles C4'-P-C4' energy: -26.128 flat angles P-C4'-P energy: -11.944 tors. eta vs tors. theta energy: -23.939 Dist. restrs. and SS energy: 8.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -597.007723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.007723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.285913 (E_RNA) where: Base-Base interactions energy: -431.765 where: short stacking energy: -165.938 Base-Backbone interact. energy: -0.092 local terms energy: -165.429020 where: bonds (distance) C4'-P energy: -21.913 bonds (distance) P-C4' energy: -34.782 flat angles C4'-P-C4' energy: -33.032 flat angles P-C4'-P energy: -25.336 tors. eta vs tors. theta energy: -50.367 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: 9 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -587.724375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.724375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.070010 (E_RNA) where: Base-Base interactions energy: -428.714 where: short stacking energy: -165.662 Base-Backbone interact. energy: -0.289 local terms energy: -159.067236 where: bonds (distance) C4'-P energy: -28.412 bonds (distance) P-C4' energy: -25.645 flat angles C4'-P-C4' energy: -34.183 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: -50.654 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -576.133137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.133137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.586441 (E_RNA) where: Base-Base interactions energy: -416.036 where: short stacking energy: -154.733 Base-Backbone interact. energy: -0.124 local terms energy: -160.427171 where: bonds (distance) C4'-P energy: -28.704 bonds (distance) P-C4' energy: -31.050 flat angles C4'-P-C4' energy: -28.046 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: -50.310 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: 3 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -575.787719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.787719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.131714 (E_RNA) where: Base-Base interactions energy: -417.334 where: short stacking energy: -156.160 Base-Backbone interact. energy: -0.007 local terms energy: -160.148544 where: bonds (distance) C4'-P energy: -30.018 bonds (distance) P-C4' energy: -27.503 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -48.983 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.358 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -573.115751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.115751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.349918 (E_RNA) where: Base-Base interactions energy: -418.357 where: short stacking energy: -157.472 Base-Backbone interact. energy: -0.001 local terms energy: -154.991858 where: bonds (distance) C4'-P energy: -25.277 bonds (distance) P-C4' energy: -29.734 flat angles C4'-P-C4' energy: -28.955 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -48.923 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: 4 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -566.760017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.760017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.042149 (E_RNA) where: Base-Base interactions energy: -423.817 where: short stacking energy: -166.759 Base-Backbone interact. energy: -0.124 local terms energy: -145.150131 where: bonds (distance) C4'-P energy: -20.622 bonds (distance) P-C4' energy: -25.000 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -16.611 tors. eta vs tors. theta energy: -50.480 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.049 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -506.359231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.359231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.569174 (E_RNA) where: Base-Base interactions energy: -378.381 where: short stacking energy: -145.074 Base-Backbone interact. energy: 1.748 local terms energy: -135.936041 where: bonds (distance) C4'-P energy: -24.352 bonds (distance) P-C4' energy: -29.277 flat angles C4'-P-C4' energy: -27.328 flat angles P-C4'-P energy: -17.943 tors. eta vs tors. theta energy: -37.036 Dist. restrs. and SS energy: 6.210 (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: 6 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -507.299131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.299131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.301989 (E_RNA) where: Base-Base interactions energy: -382.075 where: short stacking energy: -139.929 Base-Backbone interact. energy: -0.012 local terms energy: -126.214289 where: bonds (distance) C4'-P energy: -26.507 bonds (distance) P-C4' energy: -20.595 flat angles C4'-P-C4' energy: -28.551 flat angles P-C4'-P energy: -12.026 tors. eta vs tors. theta energy: -38.535 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: 8 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -479.021903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.021903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.563033 (E_RNA) where: Base-Base interactions energy: -349.545 where: short stacking energy: -122.486 Base-Backbone interact. energy: -0.635 local terms energy: -130.382529 where: bonds (distance) C4'-P energy: -30.897 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -21.305 flat angles P-C4'-P energy: -15.709 tors. eta vs tors. theta energy: -36.995 Dist. restrs. and SS energy: 1.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -389.204644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.204644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.386682 (E_RNA) where: Base-Base interactions energy: -292.248 where: short stacking energy: -107.495 Base-Backbone interact. energy: 3.144 local terms energy: -109.283017 where: bonds (distance) C4'-P energy: -13.662 bonds (distance) P-C4' energy: -25.113 flat angles C4'-P-C4' energy: -20.915 flat angles P-C4'-P energy: -22.338 tors. eta vs tors. theta energy: -27.255 Dist. restrs. and SS energy: 9.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -598.468299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.468299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.544167 (E_RNA) where: Base-Base interactions energy: -430.542 where: short stacking energy: -167.331 Base-Backbone interact. energy: -0.001 local terms energy: -168.000700 where: bonds (distance) C4'-P energy: -30.748 bonds (distance) P-C4' energy: -26.971 flat angles C4'-P-C4' energy: -33.079 flat angles P-C4'-P energy: -26.044 tors. eta vs tors. theta energy: -51.159 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -601.499173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.499173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.756709 (E_RNA) where: Base-Base interactions energy: -432.504 where: short stacking energy: -172.944 Base-Backbone interact. energy: -0.041 local terms energy: -169.211371 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -32.368 flat angles C4'-P-C4' energy: -34.683 flat angles P-C4'-P energy: -26.792 tors. eta vs tors. theta energy: -51.493 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -578.590069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.590069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.904859 (E_RNA) where: Base-Base interactions energy: -411.574 where: short stacking energy: -156.396 Base-Backbone interact. energy: -0.008 local terms energy: -168.416952 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -31.346 flat angles C4'-P-C4' energy: -34.061 flat angles P-C4'-P energy: -27.644 tors. eta vs tors. theta energy: -51.023 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.094 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -586.424802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.424802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.515668 (E_RNA) where: Base-Base interactions energy: -420.998 where: short stacking energy: -158.930 Base-Backbone interact. energy: -0.001 local terms energy: -165.516080 where: bonds (distance) C4'-P energy: -22.468 bonds (distance) P-C4' energy: -31.045 flat angles C4'-P-C4' energy: -35.363 flat angles P-C4'-P energy: -25.127 tors. eta vs tors. theta energy: -51.513 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -576.670381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.670381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.912577 (E_RNA) where: Base-Base interactions energy: -413.554 where: short stacking energy: -161.921 Base-Backbone interact. energy: -0.000 local terms energy: -163.358063 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -35.172 flat angles C4'-P-C4' energy: -28.766 flat angles P-C4'-P energy: -26.411 tors. eta vs tors. theta energy: -49.871 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: 2 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -564.733467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.733467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.996970 (E_RNA) where: Base-Base interactions energy: -414.770 where: short stacking energy: -163.541 Base-Backbone interact. energy: -0.580 local terms energy: -149.646463 where: bonds (distance) C4'-P energy: -24.308 bonds (distance) P-C4' energy: -16.296 flat angles C4'-P-C4' energy: -32.262 flat angles P-C4'-P energy: -25.921 tors. eta vs tors. theta energy: -50.860 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: 6 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -507.169147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.169147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.298535 (E_RNA) where: Base-Base interactions energy: -369.180 where: short stacking energy: -138.850 Base-Backbone interact. energy: 2.213 local terms energy: -145.331817 where: bonds (distance) C4'-P energy: -26.847 bonds (distance) P-C4' energy: -28.578 flat angles C4'-P-C4' energy: -28.332 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -39.871 Dist. restrs. and SS energy: 5.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -502.669923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.669923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.121194 (E_RNA) where: Base-Base interactions energy: -368.036 where: short stacking energy: -128.528 Base-Backbone interact. energy: -0.726 local terms energy: -136.359412 where: bonds (distance) C4'-P energy: -21.334 bonds (distance) P-C4' energy: -23.678 flat angles C4'-P-C4' energy: -27.393 flat angles P-C4'-P energy: -24.307 tors. eta vs tors. theta energy: -39.648 Dist. restrs. and SS energy: 2.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -454.348402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.348402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.181793 (E_RNA) where: Base-Base interactions energy: -348.240 where: short stacking energy: -121.164 Base-Backbone interact. energy: -0.322 local terms energy: -110.619757 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -12.231 flat angles C4'-P-C4' energy: -27.076 flat angles P-C4'-P energy: -15.484 tors. eta vs tors. theta energy: -31.677 Dist. restrs. and SS energy: 4.833 (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: 7 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -393.260992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.260992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.759318 (E_RNA) where: Base-Base interactions energy: -307.001 where: short stacking energy: -113.552 Base-Backbone interact. energy: 1.270 local terms energy: -102.028354 where: bonds (distance) C4'-P energy: -25.262 bonds (distance) P-C4' energy: -21.286 flat angles C4'-P-C4' energy: -14.552 flat angles P-C4'-P energy: -13.206 tors. eta vs tors. theta energy: -27.722 Dist. restrs. and SS energy: 14.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -593.347078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.347078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.556734 (E_RNA) where: Base-Base interactions energy: -433.264 where: short stacking energy: -169.270 Base-Backbone interact. energy: -0.290 local terms energy: -160.003028 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -22.502 flat angles C4'-P-C4' energy: -32.660 flat angles P-C4'-P energy: -26.164 tors. eta vs tors. theta energy: -51.686 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: 9 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -587.153646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.153646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.384337 (E_RNA) where: Base-Base interactions energy: -427.671 where: short stacking energy: -165.006 Base-Backbone interact. energy: -0.003 local terms energy: -159.710935 where: bonds (distance) C4'-P energy: -28.342 bonds (distance) P-C4' energy: -29.105 flat angles C4'-P-C4' energy: -27.839 flat angles P-C4'-P energy: -25.514 tors. eta vs tors. theta energy: -48.910 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: 3 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -576.714714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.714714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.235305 (E_RNA) where: Base-Base interactions energy: -414.194 where: short stacking energy: -154.554 Base-Backbone interact. energy: -0.261 local terms energy: -164.409181 where: bonds (distance) C4'-P energy: -26.507 bonds (distance) P-C4' energy: -31.614 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -26.302 tors. eta vs tors. theta energy: -49.088 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.629 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -576.322520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.322520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.796124 (E_RNA) where: Base-Base interactions energy: -425.687 where: short stacking energy: -165.327 Base-Backbone interact. energy: -0.158 local terms energy: -150.951129 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -28.695 flat angles C4'-P-C4' energy: -27.980 flat angles P-C4'-P energy: -17.611 tors. eta vs tors. theta energy: -51.269 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -567.861259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.861259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.966653 (E_RNA) where: Base-Base interactions energy: -425.078 where: short stacking energy: -163.420 Base-Backbone interact. energy: -0.002 local terms energy: -142.886826 where: bonds (distance) C4'-P energy: -24.423 bonds (distance) P-C4' energy: -20.113 flat angles C4'-P-C4' energy: -28.208 flat angles P-C4'-P energy: -22.077 tors. eta vs tors. theta energy: -48.065 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: 6, replica: 2 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -569.270449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.270449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.886916 (E_RNA) where: Base-Base interactions energy: -419.641 where: short stacking energy: -162.015 Base-Backbone interact. energy: -0.000 local terms energy: -150.245154 where: bonds (distance) C4'-P energy: -21.515 bonds (distance) P-C4' energy: -29.756 flat angles C4'-P-C4' energy: -32.540 flat angles P-C4'-P energy: -17.831 tors. eta vs tors. theta energy: -48.602 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: 7, replica: 6 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -511.686307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.686307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.343809 (E_RNA) where: Base-Base interactions energy: -362.289 where: short stacking energy: -129.175 Base-Backbone interact. energy: -0.101 local terms energy: -150.953744 where: bonds (distance) C4'-P energy: -27.480 bonds (distance) P-C4' energy: -31.214 flat angles C4'-P-C4' energy: -30.142 flat angles P-C4'-P energy: -20.531 tors. eta vs tors. theta energy: -41.586 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: 8 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -498.496578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.496578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.366205 (E_RNA) where: Base-Base interactions energy: -366.062 where: short stacking energy: -129.824 Base-Backbone interact. energy: -0.432 local terms energy: -132.871976 where: bonds (distance) C4'-P energy: -23.981 bonds (distance) P-C4' energy: -26.815 flat angles C4'-P-C4' energy: -27.987 flat angles P-C4'-P energy: -13.869 tors. eta vs tors. theta energy: -40.220 Dist. restrs. and SS energy: 0.870 (S_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: 141 Temperature: 1.300000 Total energy: -492.545125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.545125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.816698 (E_RNA) where: Base-Base interactions energy: -369.282 where: short stacking energy: -134.183 Base-Backbone interact. energy: -0.693 local terms energy: -123.841948 where: bonds (distance) C4'-P energy: -13.114 bonds (distance) P-C4' energy: -25.221 flat angles C4'-P-C4' energy: -29.951 flat angles P-C4'-P energy: -18.891 tors. eta vs tors. theta energy: -36.666 Dist. restrs. and SS energy: 1.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -394.550810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.550810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.512582 (E_RNA) where: Base-Base interactions energy: -288.535 where: short stacking energy: -103.138 Base-Backbone interact. energy: 0.670 local terms energy: -115.648138 where: bonds (distance) C4'-P energy: -21.236 bonds (distance) P-C4' energy: -20.694 flat angles C4'-P-C4' energy: -30.903 flat angles P-C4'-P energy: -17.200 tors. eta vs tors. theta energy: -25.615 Dist. restrs. and SS energy: 8.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -590.718428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.718428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.966662 (E_RNA) where: Base-Base interactions energy: -428.010 where: short stacking energy: -164.029 Base-Backbone interact. energy: -0.003 local terms energy: -163.050616 where: bonds (distance) C4'-P energy: -30.066 bonds (distance) P-C4' energy: -28.253 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -26.978 tors. eta vs tors. theta energy: -47.684 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -591.663699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.663699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.160667 (E_RNA) where: Base-Base interactions energy: -432.361 where: short stacking energy: -165.044 Base-Backbone interact. energy: -0.013 local terms energy: -159.786361 where: bonds (distance) C4'-P energy: -29.906 bonds (distance) P-C4' energy: -24.538 flat angles C4'-P-C4' energy: -32.578 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -51.323 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -579.118672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.118672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.864417 (E_RNA) where: Base-Base interactions energy: -422.691 where: short stacking energy: -163.043 Base-Backbone interact. energy: -0.043 local terms energy: -157.130465 where: bonds (distance) C4'-P energy: -21.304 bonds (distance) P-C4' energy: -27.313 flat angles C4'-P-C4' energy: -35.057 flat angles P-C4'-P energy: -23.400 tors. eta vs tors. theta energy: -50.057 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -575.317255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.317255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.795458 (E_RNA) where: Base-Base interactions energy: -408.362 where: short stacking energy: -156.314 Base-Backbone interact. energy: 0.044 local terms energy: -167.477240 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -33.209 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -26.406 tors. eta vs tors. theta energy: -50.781 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -574.623304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.623304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.809409 (E_RNA) where: Base-Base interactions energy: -415.301 where: short stacking energy: -159.589 Base-Backbone interact. energy: -0.000 local terms energy: -159.508302 where: bonds (distance) C4'-P energy: -28.611 bonds (distance) P-C4' energy: -25.409 flat angles C4'-P-C4' energy: -31.846 flat angles P-C4'-P energy: -25.075 tors. eta vs tors. theta energy: -48.567 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -562.241592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.241592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.579161 (E_RNA) where: Base-Base interactions energy: -416.624 where: short stacking energy: -164.785 Base-Backbone interact. energy: -0.008 local terms energy: -145.946830 where: bonds (distance) C4'-P energy: -22.716 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -31.579 flat angles P-C4'-P energy: -19.398 tors. eta vs tors. theta energy: -47.593 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -504.273022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.273022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.301931 (E_RNA) where: Base-Base interactions energy: -380.265 where: short stacking energy: -132.519 Base-Backbone interact. energy: 2.034 local terms energy: -129.071483 where: bonds (distance) C4'-P energy: -21.818 bonds (distance) P-C4' energy: -16.121 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -21.069 tors. eta vs tors. theta energy: -39.207 Dist. restrs. and SS energy: 3.029 (S_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: 142 Temperature: 1.250000 Total energy: -500.567593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.567593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.165440 (E_RNA) where: Base-Base interactions energy: -375.521 where: short stacking energy: -139.105 Base-Backbone interact. energy: 3.043 local terms energy: -128.687178 where: bonds (distance) C4'-P energy: -21.179 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -25.270 flat angles P-C4'-P energy: -17.785 tors. eta vs tors. theta energy: -39.851 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -486.911434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.911434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.288056 (E_RNA) where: Base-Base interactions energy: -365.514 where: short stacking energy: -141.398 Base-Backbone interact. energy: -0.729 local terms energy: -125.044501 where: bonds (distance) C4'-P energy: -23.338 bonds (distance) P-C4' energy: -17.464 flat angles C4'-P-C4' energy: -32.519 flat angles P-C4'-P energy: -17.267 tors. eta vs tors. theta energy: -34.457 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: 10, replica: 7 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -381.619589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.619589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.632255 (E_RNA) where: Base-Base interactions energy: -284.815 where: short stacking energy: -99.717 Base-Backbone interact. energy: 3.650 local terms energy: -109.466510 where: bonds (distance) C4'-P energy: -16.057 bonds (distance) P-C4' energy: -27.639 flat angles C4'-P-C4' energy: -23.140 flat angles P-C4'-P energy: -17.360 tors. eta vs tors. theta energy: -25.270 Dist. restrs. and SS energy: 9.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -595.759390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.759390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.935840 (E_RNA) where: Base-Base interactions energy: -432.594 where: short stacking energy: -166.421 Base-Backbone interact. energy: -0.045 local terms energy: -163.296845 where: bonds (distance) C4'-P energy: -27.797 bonds (distance) P-C4' energy: -28.888 flat angles C4'-P-C4' energy: -33.214 flat angles P-C4'-P energy: -23.400 tors. eta vs tors. theta energy: -49.997 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -584.964973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.964973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.649038 (E_RNA) where: Base-Base interactions energy: -425.679 where: short stacking energy: -166.135 Base-Backbone interact. energy: -0.001 local terms energy: -159.968986 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -28.679 flat angles C4'-P-C4' energy: -34.199 flat angles P-C4'-P energy: -24.132 tors. eta vs tors. theta energy: -50.090 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -582.264445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.264445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.782164 (E_RNA) where: Base-Base interactions energy: -418.925 where: short stacking energy: -163.469 Base-Backbone interact. energy: -0.297 local terms energy: -163.560203 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -27.484 flat angles C4'-P-C4' energy: -34.121 flat angles P-C4'-P energy: -26.461 tors. eta vs tors. theta energy: -49.735 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: 4, replica: 10 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -574.888217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.888217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.661270 (E_RNA) where: Base-Base interactions energy: -423.684 where: short stacking energy: -163.580 Base-Backbone interact. energy: -0.001 local terms energy: -152.142746 where: bonds (distance) C4'-P energy: -24.128 bonds (distance) P-C4' energy: -25.392 flat angles C4'-P-C4' energy: -28.601 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: -50.062 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -561.362037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.362037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.605554 (E_RNA) where: Base-Base interactions energy: -416.794 where: short stacking energy: -161.490 Base-Backbone interact. energy: -0.575 local terms energy: -144.271356 where: bonds (distance) C4'-P energy: -19.929 bonds (distance) P-C4' energy: -25.921 flat angles C4'-P-C4' energy: -28.291 flat angles P-C4'-P energy: -19.619 tors. eta vs tors. theta energy: -50.512 Dist. restrs. and SS energy: 0.244 (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: 2 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -559.361778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.361778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.635746 (E_RNA) where: Base-Base interactions energy: -416.728 where: short stacking energy: -155.083 Base-Backbone interact. energy: -0.282 local terms energy: -142.626490 where: bonds (distance) C4'-P energy: -20.811 bonds (distance) P-C4' energy: -24.481 flat angles C4'-P-C4' energy: -28.562 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: -47.652 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -508.011428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.011428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.099141 (E_RNA) where: Base-Base interactions energy: -370.164 where: short stacking energy: -134.430 Base-Backbone interact. energy: -0.804 local terms energy: -140.131544 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -28.746 flat angles C4'-P-C4' energy: -28.371 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -39.294 Dist. restrs. and SS energy: 3.088 (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: 6 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -497.422995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.422995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.572119 (E_RNA) where: Base-Base interactions energy: -370.932 where: short stacking energy: -137.799 Base-Backbone interact. energy: 0.227 local terms energy: -132.867554 where: bonds (distance) C4'-P energy: -22.425 bonds (distance) P-C4' energy: -22.350 flat angles C4'-P-C4' energy: -26.093 flat angles P-C4'-P energy: -23.416 tors. eta vs tors. theta energy: -38.583 Dist. restrs. and SS energy: 6.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -481.672249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.672249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.078581 (E_RNA) where: Base-Base interactions energy: -358.794 where: short stacking energy: -136.912 Base-Backbone interact. energy: 1.869 local terms energy: -128.153434 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -25.136 flat angles C4'-P-C4' energy: -26.720 flat angles P-C4'-P energy: -14.900 tors. eta vs tors. theta energy: -37.915 Dist. restrs. and SS energy: 3.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -374.235718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.235718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.477641 (E_RNA) where: Base-Base interactions energy: -280.143 where: short stacking energy: -107.540 Base-Backbone interact. energy: -1.410 local terms energy: -106.259952 where: bonds (distance) C4'-P energy: -19.298 bonds (distance) P-C4' energy: -18.478 flat angles C4'-P-C4' energy: -25.653 flat angles P-C4'-P energy: -12.323 tors. eta vs tors. theta energy: -30.507 Dist. restrs. and SS energy: 13.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -592.515710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.515710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.791900 (E_RNA) where: Base-Base interactions energy: -426.837 where: short stacking energy: -167.341 Base-Backbone interact. energy: -0.004 local terms energy: -166.982777 where: bonds (distance) C4'-P energy: -29.340 bonds (distance) P-C4' energy: -31.541 flat angles C4'-P-C4' energy: -33.618 flat angles P-C4'-P energy: -21.733 tors. eta vs tors. theta energy: -50.751 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.032 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -596.364057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.364057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.616165 (E_RNA) where: Base-Base interactions energy: -432.443 where: short stacking energy: -169.250 Base-Backbone interact. energy: -0.001 local terms energy: -164.284082 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -32.739 flat angles C4'-P-C4' energy: -34.438 flat angles P-C4'-P energy: -23.810 tors. eta vs tors. theta energy: -49.269 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -588.117402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.117402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.428166 (E_RNA) where: Base-Base interactions energy: -425.008 where: short stacking energy: -162.340 Base-Backbone interact. energy: -0.001 local terms energy: -163.419626 where: bonds (distance) C4'-P energy: -31.162 bonds (distance) P-C4' energy: -29.216 flat angles C4'-P-C4' energy: -29.981 flat angles P-C4'-P energy: -23.017 tors. eta vs tors. theta energy: -50.044 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: 5 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -567.864285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.864285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.486420 (E_RNA) where: Base-Base interactions energy: -414.556 where: short stacking energy: -162.317 Base-Backbone interact. energy: -0.196 local terms energy: -154.467698 where: bonds (distance) C4'-P energy: -22.397 bonds (distance) P-C4' energy: -30.848 flat angles C4'-P-C4' energy: -31.892 flat angles P-C4'-P energy: -21.171 tors. eta vs tors. theta energy: -48.160 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.732 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -570.085384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.085384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.421239 (E_RNA) where: Base-Base interactions energy: -421.510 where: short stacking energy: -159.361 Base-Backbone interact. energy: -0.011 local terms energy: -148.900181 where: bonds (distance) C4'-P energy: -21.199 bonds (distance) P-C4' energy: -30.913 flat angles C4'-P-C4' energy: -30.763 flat angles P-C4'-P energy: -16.903 tors. eta vs tors. theta energy: -49.122 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: 3 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -562.844349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.844349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.162639 (E_RNA) where: Base-Base interactions energy: -407.980 where: short stacking energy: -153.329 Base-Backbone interact. energy: -0.007 local terms energy: -155.335299 where: bonds (distance) C4'-P energy: -27.393 bonds (distance) P-C4' energy: -21.101 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -26.892 tors. eta vs tors. theta energy: -49.446 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -504.863875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.863875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.618361 (E_RNA) where: Base-Base interactions energy: -374.230 where: short stacking energy: -140.207 Base-Backbone interact. energy: -1.390 local terms energy: -130.998442 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -17.974 flat angles C4'-P-C4' energy: -27.265 flat angles P-C4'-P energy: -21.924 tors. eta vs tors. theta energy: -42.171 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: 8, replica: 8 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -500.004964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.004964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.594230 (E_RNA) where: Base-Base interactions energy: -362.168 where: short stacking energy: -136.299 Base-Backbone interact. energy: -0.730 local terms energy: -140.696019 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -25.058 flat angles C4'-P-C4' energy: -29.508 flat angles P-C4'-P energy: -19.582 tors. eta vs tors. theta energy: -42.288 Dist. restrs. and SS energy: 3.589 (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: 1 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -464.757781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.757781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.058792 (E_RNA) where: Base-Base interactions energy: -341.470 where: short stacking energy: -123.552 Base-Backbone interact. energy: -0.825 local terms energy: -126.763998 where: bonds (distance) C4'-P energy: -14.879 bonds (distance) P-C4' energy: -26.204 flat angles C4'-P-C4' energy: -28.555 flat angles P-C4'-P energy: -24.502 tors. eta vs tors. theta energy: -32.624 Dist. restrs. and SS energy: 4.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -403.024786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.024786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.604146 (E_RNA) where: Base-Base interactions energy: -295.558 where: short stacking energy: -112.528 Base-Backbone interact. energy: -0.800 local terms energy: -113.245539 where: bonds (distance) C4'-P energy: -19.635 bonds (distance) P-C4' energy: -24.689 flat angles C4'-P-C4' energy: -24.276 flat angles P-C4'-P energy: -15.752 tors. eta vs tors. theta energy: -28.894 Dist. restrs. and SS energy: 6.579 (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: 4 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -589.767391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.767391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.294723 (E_RNA) where: Base-Base interactions energy: -425.506 where: short stacking energy: -165.374 Base-Backbone interact. energy: -0.001 local terms energy: -164.849302 where: bonds (distance) C4'-P energy: -27.501 bonds (distance) P-C4' energy: -30.129 flat angles C4'-P-C4' energy: -35.665 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -48.820 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -584.114798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.114798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.466138 (E_RNA) where: Base-Base interactions energy: -429.489 where: short stacking energy: -169.703 Base-Backbone interact. energy: -0.575 local terms energy: -155.514792 where: bonds (distance) C4'-P energy: -22.803 bonds (distance) P-C4' energy: -23.404 flat angles C4'-P-C4' energy: -31.501 flat angles P-C4'-P energy: -26.659 tors. eta vs tors. theta energy: -51.149 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.113 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -581.578777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.578777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.060329 (E_RNA) where: Base-Base interactions energy: -420.913 where: short stacking energy: -162.133 Base-Backbone interact. energy: -0.001 local terms energy: -161.363327 where: bonds (distance) C4'-P energy: -24.759 bonds (distance) P-C4' energy: -28.648 flat angles C4'-P-C4' energy: -30.420 flat angles P-C4'-P energy: -28.493 tors. eta vs tors. theta energy: -49.043 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -573.899679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.899679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.056491 (E_RNA) where: Base-Base interactions energy: -421.999 where: short stacking energy: -161.022 Base-Backbone interact. energy: -0.003 local terms energy: -152.054722 where: bonds (distance) C4'-P energy: -17.148 bonds (distance) P-C4' energy: -29.109 flat angles C4'-P-C4' energy: -31.406 flat angles P-C4'-P energy: -25.245 tors. eta vs tors. theta energy: -49.147 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -576.983744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.983744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.264243 (E_RNA) where: Base-Base interactions energy: -426.588 where: short stacking energy: -162.734 Base-Backbone interact. energy: -0.001 local terms energy: -150.675345 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -29.970 flat angles C4'-P-C4' energy: -26.015 flat angles P-C4'-P energy: -21.992 tors. eta vs tors. theta energy: -48.980 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -570.526641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.526641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.038243 (E_RNA) where: Base-Base interactions energy: -420.464 where: short stacking energy: -166.084 Base-Backbone interact. energy: 0.478 local terms energy: -151.203433 where: bonds (distance) C4'-P energy: -19.899 bonds (distance) P-C4' energy: -24.532 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -24.117 tors. eta vs tors. theta energy: -50.529 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -499.662191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.662191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.539802 (E_RNA) where: Base-Base interactions energy: -373.875 where: short stacking energy: -127.466 Base-Backbone interact. energy: -0.393 local terms energy: -128.272414 where: bonds (distance) C4'-P energy: -19.048 bonds (distance) P-C4' energy: -20.134 flat angles C4'-P-C4' energy: -30.356 flat angles P-C4'-P energy: -16.001 tors. eta vs tors. theta energy: -42.733 Dist. restrs. and SS energy: 2.878 (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: 8 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -493.578756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.578756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.283634 (E_RNA) where: Base-Base interactions energy: -363.712 where: short stacking energy: -135.798 Base-Backbone interact. energy: -0.162 local terms energy: -133.409657 where: bonds (distance) C4'-P energy: -24.849 bonds (distance) P-C4' energy: -20.991 flat angles C4'-P-C4' energy: -28.045 flat angles P-C4'-P energy: -20.712 tors. eta vs tors. theta energy: -38.812 Dist. restrs. and SS energy: 3.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -481.878623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.878623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.417807 (E_RNA) where: Base-Base interactions energy: -360.257 where: short stacking energy: -130.928 Base-Backbone interact. energy: 0.926 local terms energy: -125.087161 where: bonds (distance) C4'-P energy: -23.582 bonds (distance) P-C4' energy: -23.808 flat angles C4'-P-C4' energy: -28.616 flat angles P-C4'-P energy: -15.442 tors. eta vs tors. theta energy: -33.639 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: 7 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -475.535597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.535597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.724302 (E_RNA) where: Base-Base interactions energy: -359.419 where: short stacking energy: -134.220 Base-Backbone interact. energy: -1.171 local terms energy: -120.133991 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -23.051 flat angles C4'-P-C4' energy: -25.585 flat angles P-C4'-P energy: -12.592 tors. eta vs tors. theta energy: -35.361 Dist. restrs. and SS energy: 5.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -593.930554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.930554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.010318 (E_RNA) where: Base-Base interactions energy: -429.222 where: short stacking energy: -165.687 Base-Backbone interact. energy: -0.596 local terms energy: -164.191969 where: bonds (distance) C4'-P energy: -29.585 bonds (distance) P-C4' energy: -29.472 flat angles C4'-P-C4' energy: -34.816 flat angles P-C4'-P energy: -19.556 tors. eta vs tors. theta energy: -50.763 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: -588.222660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.222660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.362495 (E_RNA) where: Base-Base interactions energy: -426.353 where: short stacking energy: -161.875 Base-Backbone interact. energy: -0.000 local terms energy: -162.008836 where: bonds (distance) C4'-P energy: -28.002 bonds (distance) P-C4' energy: -32.056 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -22.635 tors. eta vs tors. theta energy: -49.099 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: 9 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -580.849390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.849390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.899285 (E_RNA) where: Base-Base interactions energy: -426.975 where: short stacking energy: -164.056 Base-Backbone interact. energy: -0.347 local terms energy: -153.721508 where: bonds (distance) C4'-P energy: -27.949 bonds (distance) P-C4' energy: -25.218 flat angles C4'-P-C4' energy: -28.776 flat angles P-C4'-P energy: -22.352 tors. eta vs tors. theta energy: -49.426 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -577.281870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.281870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.761325 (E_RNA) where: Base-Base interactions energy: -416.723 where: short stacking energy: -160.438 Base-Backbone interact. energy: -0.622 local terms energy: -160.416088 where: bonds (distance) C4'-P energy: -28.080 bonds (distance) P-C4' energy: -27.602 flat angles C4'-P-C4' energy: -34.799 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -47.940 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -571.359823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.359823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.556331 (E_RNA) where: Base-Base interactions energy: -415.320 where: short stacking energy: -157.591 Base-Backbone interact. energy: -0.000 local terms energy: -156.236290 where: bonds (distance) C4'-P energy: -27.402 bonds (distance) P-C4' energy: -28.504 flat angles C4'-P-C4' energy: -30.363 flat angles P-C4'-P energy: -18.593 tors. eta vs tors. theta energy: -51.375 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -560.901849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.901849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.077933 (E_RNA) where: Base-Base interactions energy: -395.834 where: short stacking energy: -161.896 Base-Backbone interact. energy: -0.185 local terms energy: -165.059000 where: bonds (distance) C4'-P energy: -31.091 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -30.118 flat angles P-C4'-P energy: -26.264 tors. eta vs tors. theta energy: -49.987 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -513.980187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.980187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.860296 (E_RNA) where: Base-Base interactions energy: -376.839 where: short stacking energy: -138.868 Base-Backbone interact. energy: -0.478 local terms energy: -137.542573 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -25.960 flat angles C4'-P-C4' energy: -32.392 flat angles P-C4'-P energy: -18.875 tors. eta vs tors. theta energy: -38.221 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: 6 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -489.624683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.624683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.221895 (E_RNA) where: Base-Base interactions energy: -369.171 where: short stacking energy: -139.468 Base-Backbone interact. energy: -0.025 local terms energy: -123.025984 where: bonds (distance) C4'-P energy: -25.574 bonds (distance) P-C4' energy: -20.453 flat angles C4'-P-C4' energy: -22.540 flat angles P-C4'-P energy: -13.058 tors. eta vs tors. theta energy: -41.401 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: 9, replica: 7 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -485.344366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.344366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.361475 (E_RNA) where: Base-Base interactions energy: -364.671 where: short stacking energy: -138.133 Base-Backbone interact. energy: -1.396 local terms energy: -121.294341 where: bonds (distance) C4'-P energy: -19.894 bonds (distance) P-C4' energy: -24.302 flat angles C4'-P-C4' energy: -28.960 flat angles P-C4'-P energy: -12.608 tors. eta vs tors. theta energy: -35.530 Dist. restrs. and SS energy: 2.017 (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: 1 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -499.794108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.794108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.739557 (E_RNA) where: Base-Base interactions energy: -358.865 where: short stacking energy: -127.475 Base-Backbone interact. energy: -0.631 local terms energy: -142.243411 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -26.593 flat angles C4'-P-C4' energy: -31.846 flat angles P-C4'-P energy: -20.377 tors. eta vs tors. theta energy: -36.244 Dist. restrs. and SS energy: 1.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -593.303132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.303132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.528862 (E_RNA) where: Base-Base interactions energy: -427.249 where: short stacking energy: -165.729 Base-Backbone interact. energy: -0.001 local terms energy: -166.557003 where: bonds (distance) C4'-P energy: -28.154 bonds (distance) P-C4' energy: -33.150 flat angles C4'-P-C4' energy: -31.932 flat angles P-C4'-P energy: -23.531 tors. eta vs tors. theta energy: -49.790 Dist. restrs. and SS energy: 0.226 (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: 9 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -596.247735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.247735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.593533 (E_RNA) where: Base-Base interactions energy: -432.791 where: short stacking energy: -166.042 Base-Backbone interact. energy: -0.123 local terms energy: -163.872993 where: bonds (distance) C4'-P energy: -26.807 bonds (distance) P-C4' energy: -28.655 flat angles C4'-P-C4' energy: -34.523 flat angles P-C4'-P energy: -23.655 tors. eta vs tors. theta energy: -50.234 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -577.915583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.915583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.415309 (E_RNA) where: Base-Base interactions energy: -419.727 where: short stacking energy: -162.681 Base-Backbone interact. energy: -0.008 local terms energy: -158.837943 where: bonds (distance) C4'-P energy: -26.857 bonds (distance) P-C4' energy: -28.015 flat angles C4'-P-C4' energy: -33.501 flat angles P-C4'-P energy: -20.891 tors. eta vs tors. theta energy: -49.575 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -571.029534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.029534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.266315 (E_RNA) where: Base-Base interactions energy: -416.940 where: short stacking energy: -159.807 Base-Backbone interact. energy: -0.001 local terms energy: -154.325004 where: bonds (distance) C4'-P energy: -28.190 bonds (distance) P-C4' energy: -17.925 flat angles C4'-P-C4' energy: -30.918 flat angles P-C4'-P energy: -25.490 tors. eta vs tors. theta energy: -51.803 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: 5 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -570.171041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.171041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.730961 (E_RNA) where: Base-Base interactions energy: -410.617 where: short stacking energy: -159.973 Base-Backbone interact. energy: -0.001 local terms energy: -160.112834 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -27.649 flat angles C4'-P-C4' energy: -33.598 flat angles P-C4'-P energy: -25.107 tors. eta vs tors. theta energy: -51.768 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -556.946826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.946826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.334890 (E_RNA) where: Base-Base interactions energy: -405.223 where: short stacking energy: -157.622 Base-Backbone interact. energy: -0.291 local terms energy: -152.402197 where: bonds (distance) C4'-P energy: -25.478 bonds (distance) P-C4' energy: -27.112 flat angles C4'-P-C4' energy: -26.580 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -49.730 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.582 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -499.279573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.279573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.059784 (E_RNA) where: Base-Base interactions energy: -369.823 where: short stacking energy: -135.808 Base-Backbone interact. energy: 0.446 local terms energy: -132.683037 where: bonds (distance) C4'-P energy: -21.950 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -31.982 flat angles P-C4'-P energy: -12.311 tors. eta vs tors. theta energy: -38.548 Dist. restrs. and SS energy: 2.780 (S_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: 147 Temperature: 1.250000 Total energy: -492.023326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.023326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.327771 (E_RNA) where: Base-Base interactions energy: -380.565 where: short stacking energy: -139.573 Base-Backbone interact. energy: 0.598 local terms energy: -116.360618 where: bonds (distance) C4'-P energy: -19.284 bonds (distance) P-C4' energy: -16.169 flat angles C4'-P-C4' energy: -26.333 flat angles P-C4'-P energy: -19.528 tors. eta vs tors. theta energy: -35.046 Dist. restrs. and SS energy: 4.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -484.457435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.457435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.856587 (E_RNA) where: Base-Base interactions energy: -372.799 where: short stacking energy: -134.241 Base-Backbone interact. energy: 0.624 local terms energy: -114.681680 where: bonds (distance) C4'-P energy: -18.799 bonds (distance) P-C4' energy: -16.745 flat angles C4'-P-C4' energy: -21.786 flat angles P-C4'-P energy: -17.593 tors. eta vs tors. theta energy: -39.759 Dist. restrs. and SS energy: 2.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -480.577069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.577069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.224905 (E_RNA) where: Base-Base interactions energy: -358.369 where: short stacking energy: -129.330 Base-Backbone interact. energy: 0.506 local terms energy: -123.361349 where: bonds (distance) C4'-P energy: -20.537 bonds (distance) P-C4' energy: -27.438 flat angles C4'-P-C4' energy: -22.030 flat angles P-C4'-P energy: -18.022 tors. eta vs tors. theta energy: -35.335 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: 1, replica: 9 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -606.673144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.673144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.067539 (E_RNA) where: Base-Base interactions energy: -432.660 where: short stacking energy: -169.362 Base-Backbone interact. energy: -0.469 local terms energy: -173.938042 where: bonds (distance) C4'-P energy: -32.613 bonds (distance) P-C4' energy: -30.056 flat angles C4'-P-C4' energy: -34.796 flat angles P-C4'-P energy: -25.159 tors. eta vs tors. theta energy: -51.314 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -593.484083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.484083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.580336 (E_RNA) where: Base-Base interactions energy: -425.689 where: short stacking energy: -162.979 Base-Backbone interact. energy: -0.041 local terms energy: -167.849605 where: bonds (distance) C4'-P energy: -26.826 bonds (distance) P-C4' energy: -31.510 flat angles C4'-P-C4' energy: -34.169 flat angles P-C4'-P energy: -23.996 tors. eta vs tors. theta energy: -51.349 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: 148 Temperature: 1.000000 Total energy: -577.000975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.000975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.169381 (E_RNA) where: Base-Base interactions energy: -421.798 where: short stacking energy: -164.046 Base-Backbone interact. energy: -0.158 local terms energy: -156.130908 where: bonds (distance) C4'-P energy: -26.501 bonds (distance) P-C4' energy: -28.853 flat angles C4'-P-C4' energy: -27.689 flat angles P-C4'-P energy: -25.072 tors. eta vs tors. theta energy: -48.016 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.918 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -564.430281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.430281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.878928 (E_RNA) where: Base-Base interactions energy: -404.753 where: short stacking energy: -157.428 Base-Backbone interact. energy: -0.000 local terms energy: -160.125895 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -24.499 flat angles C4'-P-C4' energy: -34.894 flat angles P-C4'-P energy: -24.908 tors. eta vs tors. theta energy: -50.592 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: 148 Temperature: 1.100000 Total energy: -573.296167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.296167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.485462 (E_RNA) where: Base-Base interactions energy: -413.506 where: short stacking energy: -162.126 Base-Backbone interact. energy: -0.002 local terms energy: -160.605151 where: bonds (distance) C4'-P energy: -26.365 bonds (distance) P-C4' energy: -29.170 flat angles C4'-P-C4' energy: -34.351 flat angles P-C4'-P energy: -19.579 tors. eta vs tors. theta energy: -51.140 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.627 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -559.989045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.989045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.622593 (E_RNA) where: Base-Base interactions energy: -414.274 where: short stacking energy: -157.276 Base-Backbone interact. energy: 2.117 local terms energy: -150.378296 where: bonds (distance) C4'-P energy: -20.092 bonds (distance) P-C4' energy: -29.644 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -47.533 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.913 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -502.386816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.386816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.832971 (E_RNA) where: Base-Base interactions energy: -361.693 where: short stacking energy: -137.145 Base-Backbone interact. energy: 0.306 local terms energy: -142.445833 where: bonds (distance) C4'-P energy: -21.836 bonds (distance) P-C4' energy: -30.446 flat angles C4'-P-C4' energy: -28.691 flat angles P-C4'-P energy: -19.676 tors. eta vs tors. theta energy: -41.796 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: 6 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -489.933931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.933931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.118605 (E_RNA) where: Base-Base interactions energy: -352.784 where: short stacking energy: -132.489 Base-Backbone interact. energy: 0.907 local terms energy: -139.241822 where: bonds (distance) C4'-P energy: -24.465 bonds (distance) P-C4' energy: -25.116 flat angles C4'-P-C4' energy: -29.734 flat angles P-C4'-P energy: -19.547 tors. eta vs tors. theta energy: -40.380 Dist. restrs. and SS energy: 1.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -502.139927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.139927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.802070 (E_RNA) where: Base-Base interactions energy: -362.858 where: short stacking energy: -133.410 Base-Backbone interact. energy: -0.878 local terms energy: -139.066873 where: bonds (distance) C4'-P energy: -15.101 bonds (distance) P-C4' energy: -27.757 flat angles C4'-P-C4' energy: -31.151 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -41.237 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -472.229263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.229263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.283145 (E_RNA) where: Base-Base interactions energy: -357.701 where: short stacking energy: -120.318 Base-Backbone interact. energy: 3.156 local terms energy: -120.737536 where: bonds (distance) C4'-P energy: -24.950 bonds (distance) P-C4' energy: -13.225 flat angles C4'-P-C4' energy: -28.798 flat angles P-C4'-P energy: -20.725 tors. eta vs tors. theta energy: -33.041 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: 9 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -599.127842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.127842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.451486 (E_RNA) where: Base-Base interactions energy: -434.965 where: short stacking energy: -168.437 Base-Backbone interact. energy: -0.005 local terms energy: -164.481839 where: bonds (distance) C4'-P energy: -24.418 bonds (distance) P-C4' energy: -28.750 flat angles C4'-P-C4' energy: -34.819 flat angles P-C4'-P energy: -26.866 tors. eta vs tors. theta energy: -49.630 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -582.596527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.596527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.068441 (E_RNA) where: Base-Base interactions energy: -420.709 where: short stacking energy: -164.418 Base-Backbone interact. energy: -0.035 local terms energy: -164.924307 where: bonds (distance) C4'-P energy: -26.399 bonds (distance) P-C4' energy: -31.900 flat angles C4'-P-C4' energy: -30.624 flat angles P-C4'-P energy: -24.420 tors. eta vs tors. theta energy: -51.582 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.601 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -582.268301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.268301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.335345 (E_RNA) where: Base-Base interactions energy: -413.994 where: short stacking energy: -159.673 Base-Backbone interact. energy: -0.218 local terms energy: -168.123401 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -35.005 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -26.303 tors. eta vs tors. theta energy: -50.706 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: 149 Temperature: 1.050000 Total energy: -577.539376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.539376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.890441 (E_RNA) where: Base-Base interactions energy: -416.835 where: short stacking energy: -163.598 Base-Backbone interact. energy: -0.239 local terms energy: -160.817297 where: bonds (distance) C4'-P energy: -28.774 bonds (distance) P-C4' energy: -29.914 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -23.812 tors. eta vs tors. theta energy: -47.430 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -567.037258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.037258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.526107 (E_RNA) where: Base-Base interactions energy: -417.441 where: short stacking energy: -164.284 Base-Backbone interact. energy: -0.004 local terms energy: -150.081398 where: bonds (distance) C4'-P energy: -21.525 bonds (distance) P-C4' energy: -24.527 flat angles C4'-P-C4' energy: -29.300 flat angles P-C4'-P energy: -24.247 tors. eta vs tors. theta energy: -50.482 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: 3 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -564.437750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.437750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.938798 (E_RNA) where: Base-Base interactions energy: -413.681 where: short stacking energy: -157.116 Base-Backbone interact. energy: -0.003 local terms energy: -151.657168 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -25.722 flat angles C4'-P-C4' energy: -31.721 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -50.009 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.402 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -506.321953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.321953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.374062 (E_RNA) where: Base-Base interactions energy: -375.318 where: short stacking energy: -141.707 Base-Backbone interact. energy: 1.122 local terms energy: -133.177602 where: bonds (distance) C4'-P energy: -21.496 bonds (distance) P-C4' energy: -18.544 flat angles C4'-P-C4' energy: -33.038 flat angles P-C4'-P energy: -20.302 tors. eta vs tors. theta energy: -39.797 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: 8, replica: 1 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -492.716404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.716404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.286210 (E_RNA) where: Base-Base interactions energy: -372.017 where: short stacking energy: -128.366 Base-Backbone interact. energy: -1.168 local terms energy: -120.101728 where: bonds (distance) C4'-P energy: -22.019 bonds (distance) P-C4' energy: -24.924 flat angles C4'-P-C4' energy: -22.561 flat angles P-C4'-P energy: -11.687 tors. eta vs tors. theta energy: -38.911 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: 9, replica: 6 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -470.748472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.748472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.412022 (E_RNA) where: Base-Base interactions energy: -339.716 where: short stacking energy: -125.111 Base-Backbone interact. energy: -0.907 local terms energy: -131.789285 where: bonds (distance) C4'-P energy: -22.697 bonds (distance) P-C4' energy: -25.028 flat angles C4'-P-C4' energy: -24.895 flat angles P-C4'-P energy: -20.020 tors. eta vs tors. theta energy: -39.150 Dist. restrs. and SS energy: 1.664 (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: 7 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -482.742579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.742579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.379757 (E_RNA) where: Base-Base interactions energy: -358.858 where: short stacking energy: -129.459 Base-Backbone interact. energy: 0.362 local terms energy: -125.883482 where: bonds (distance) C4'-P energy: -16.292 bonds (distance) P-C4' energy: -21.269 flat angles C4'-P-C4' energy: -28.275 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -37.806 Dist. restrs. and SS energy: 1.637 (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: 9 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -599.277405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.277405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.582385 (E_RNA) where: Base-Base interactions energy: -428.027 where: short stacking energy: -164.605 Base-Backbone interact. energy: -0.048 local terms energy: -171.507083 where: bonds (distance) C4'-P energy: -33.430 bonds (distance) P-C4' energy: -31.392 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -25.218 tors. eta vs tors. theta energy: -50.481 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -590.344460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.344460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.691996 (E_RNA) where: Base-Base interactions energy: -425.797 where: short stacking energy: -167.668 Base-Backbone interact. energy: -0.003 local terms energy: -165.366043 where: bonds (distance) C4'-P energy: -27.089 bonds (distance) P-C4' energy: -26.855 flat angles C4'-P-C4' energy: -33.232 flat angles P-C4'-P energy: -27.726 tors. eta vs tors. theta energy: -50.464 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.474 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -580.343484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.343484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.601142 (E_RNA) where: Base-Base interactions energy: -425.086 where: short stacking energy: -160.855 Base-Backbone interact. energy: -0.279 local terms energy: -156.572783 where: bonds (distance) C4'-P energy: -25.645 bonds (distance) P-C4' energy: -30.990 flat angles C4'-P-C4' energy: -28.500 flat angles P-C4'-P energy: -24.026 tors. eta vs tors. theta energy: -47.411 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.336 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -583.338794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.338794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.684844 (E_RNA) where: Base-Base interactions energy: -420.986 where: short stacking energy: -157.324 Base-Backbone interact. energy: -0.568 local terms energy: -162.130367 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -30.937 flat angles C4'-P-C4' energy: -34.031 flat angles P-C4'-P energy: -22.418 tors. eta vs tors. theta energy: -50.882 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -565.319898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.319898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.693099 (E_RNA) where: Base-Base interactions energy: -414.562 where: short stacking energy: -162.650 Base-Backbone interact. energy: -0.162 local terms energy: -151.229754 where: bonds (distance) C4'-P energy: -18.581 bonds (distance) P-C4' energy: -30.406 flat angles C4'-P-C4' energy: -32.082 flat angles P-C4'-P energy: -20.261 tors. eta vs tors. theta energy: -49.899 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -559.301871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.301871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.911121 (E_RNA) where: Base-Base interactions energy: -419.824 where: short stacking energy: -162.745 Base-Backbone interact. energy: -0.004 local terms energy: -140.083321 where: bonds (distance) C4'-P energy: -22.594 bonds (distance) P-C4' energy: -18.222 flat angles C4'-P-C4' energy: -30.181 flat angles P-C4'-P energy: -21.556 tors. eta vs tors. theta energy: -47.531 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -509.690156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.690156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.310958 (E_RNA) where: Base-Base interactions energy: -372.212 where: short stacking energy: -136.967 Base-Backbone interact. energy: -0.818 local terms energy: -139.280782 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -27.738 flat angles C4'-P-C4' energy: -26.191 flat angles P-C4'-P energy: -23.233 tors. eta vs tors. theta energy: -38.120 Dist. restrs. and SS energy: 2.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -500.837595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.837595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.357336 (E_RNA) where: Base-Base interactions energy: -373.501 where: short stacking energy: -138.992 Base-Backbone interact. energy: 4.011 local terms energy: -136.867748 where: bonds (distance) C4'-P energy: -20.660 bonds (distance) P-C4' energy: -26.731 flat angles C4'-P-C4' energy: -27.899 flat angles P-C4'-P energy: -24.014 tors. eta vs tors. theta energy: -37.563 Dist. restrs. and SS energy: 5.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -487.262364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.262364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.075469 (E_RNA) where: Base-Base interactions energy: -362.228 where: short stacking energy: -126.445 Base-Backbone interact. energy: -0.599 local terms energy: -125.247995 where: bonds (distance) C4'-P energy: -20.715 bonds (distance) P-C4' energy: -24.535 flat angles C4'-P-C4' energy: -26.459 flat angles P-C4'-P energy: -19.021 tors. eta vs tors. theta energy: -34.519 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -485.394612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.394612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.968571 (E_RNA) where: Base-Base interactions energy: -366.599 where: short stacking energy: -130.703 Base-Backbone interact. energy: -0.644 local terms energy: -118.726384 where: bonds (distance) C4'-P energy: -17.063 bonds (distance) P-C4' energy: -18.806 flat angles C4'-P-C4' energy: -25.262 flat angles P-C4'-P energy: -18.224 tors. eta vs tors. theta energy: -39.372 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -596.864527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.864527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.995930 (E_RNA) where: Base-Base interactions energy: -430.980 where: short stacking energy: -167.501 Base-Backbone interact. energy: -0.001 local terms energy: -166.275006 where: bonds (distance) C4'-P energy: -30.611 bonds (distance) P-C4' energy: -28.888 flat angles C4'-P-C4' energy: -30.007 flat angles P-C4'-P energy: -25.968 tors. eta vs tors. theta energy: -50.801 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -584.733745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.733745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.037227 (E_RNA) where: Base-Base interactions energy: -425.048 where: short stacking energy: -162.197 Base-Backbone interact. energy: -0.003 local terms energy: -160.973950 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -32.086 flat angles C4'-P-C4' energy: -31.592 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -48.745 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.988 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -589.300639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.300639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.764702 (E_RNA) where: Base-Base interactions energy: -429.240 where: short stacking energy: -171.470 Base-Backbone interact. energy: -0.000 local terms energy: -160.524398 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -29.972 flat angles C4'-P-C4' energy: -33.576 flat angles P-C4'-P energy: -23.695 tors. eta vs tors. theta energy: -48.443 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -566.772400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.772400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.077226 (E_RNA) where: Base-Base interactions energy: -423.532 where: short stacking energy: -163.692 Base-Backbone interact. energy: -0.005 local terms energy: -144.735145 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -16.563 flat angles C4'-P-C4' energy: -30.803 flat angles P-C4'-P energy: -19.551 tors. eta vs tors. theta energy: -50.644 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.195 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -569.759183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.759183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.881246 (E_RNA) where: Base-Base interactions energy: -424.300 where: short stacking energy: -166.879 Base-Backbone interact. energy: -0.115 local terms energy: -145.465993 where: bonds (distance) C4'-P energy: -20.476 bonds (distance) P-C4' energy: -24.840 flat angles C4'-P-C4' energy: -28.316 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -49.072 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -555.118056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.118056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.638728 (E_RNA) where: Base-Base interactions energy: -413.609 where: short stacking energy: -160.117 Base-Backbone interact. energy: -0.007 local terms energy: -142.022531 where: bonds (distance) C4'-P energy: -19.787 bonds (distance) P-C4' energy: -23.651 flat angles C4'-P-C4' energy: -28.343 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -50.158 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: 151 Temperature: 1.200000 Total energy: -503.598377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.598377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.439491 (E_RNA) where: Base-Base interactions energy: -380.953 where: short stacking energy: -140.896 Base-Backbone interact. energy: 0.118 local terms energy: -125.607345 where: bonds (distance) C4'-P energy: -16.997 bonds (distance) P-C4' energy: -20.473 flat angles C4'-P-C4' energy: -25.765 flat angles P-C4'-P energy: -22.207 tors. eta vs tors. theta energy: -40.166 Dist. restrs. and SS energy: 2.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -484.449440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.449440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.925987 (E_RNA) where: Base-Base interactions energy: -359.389 where: short stacking energy: -134.518 Base-Backbone interact. energy: -0.395 local terms energy: -126.142133 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -24.404 flat angles C4'-P-C4' energy: -22.102 flat angles P-C4'-P energy: -19.559 tors. eta vs tors. theta energy: -36.579 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: 9, replica: 8 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -485.274858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.274858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.543362 (E_RNA) where: Base-Base interactions energy: -356.651 where: short stacking energy: -126.527 Base-Backbone interact. energy: -0.244 local terms energy: -130.648446 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -21.566 flat angles C4'-P-C4' energy: -26.729 flat angles P-C4'-P energy: -22.038 tors. eta vs tors. theta energy: -35.861 Dist. restrs. and SS energy: 2.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -478.122447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.122447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.481743 (E_RNA) where: Base-Base interactions energy: -352.593 where: short stacking energy: -131.440 Base-Backbone interact. energy: -0.454 local terms energy: -131.434882 where: bonds (distance) C4'-P energy: -22.630 bonds (distance) P-C4' energy: -18.570 flat angles C4'-P-C4' energy: -29.436 flat angles P-C4'-P energy: -20.030 tors. eta vs tors. theta energy: -40.769 Dist. restrs. and SS energy: 6.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -595.970926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.970926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.106016 (E_RNA) where: Base-Base interactions energy: -431.554 where: short stacking energy: -164.107 Base-Backbone interact. energy: -0.000 local terms energy: -164.653210 where: bonds (distance) C4'-P energy: -21.731 bonds (distance) P-C4' energy: -30.992 flat angles C4'-P-C4' energy: -33.061 flat angles P-C4'-P energy: -26.955 tors. eta vs tors. theta energy: -51.915 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -583.649672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.649672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.945679 (E_RNA) where: Base-Base interactions energy: -417.848 where: short stacking energy: -155.489 Base-Backbone interact. energy: -0.006 local terms energy: -166.091913 where: bonds (distance) C4'-P energy: -28.173 bonds (distance) P-C4' energy: -32.066 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -23.961 tors. eta vs tors. theta energy: -51.253 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -580.342854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.342854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.682480 (E_RNA) where: Base-Base interactions energy: -423.892 where: short stacking energy: -155.585 Base-Backbone interact. energy: -0.461 local terms energy: -157.698360 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -27.295 flat angles C4'-P-C4' energy: -28.913 flat angles P-C4'-P energy: -23.541 tors. eta vs tors. theta energy: -51.966 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.369 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -579.485384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.485384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.093920 (E_RNA) where: Base-Base interactions energy: -418.769 where: short stacking energy: -160.644 Base-Backbone interact. energy: -0.045 local terms energy: -161.279597 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -29.606 flat angles C4'-P-C4' energy: -32.800 flat angles P-C4'-P energy: -26.004 tors. eta vs tors. theta energy: -50.336 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: 152 Temperature: 1.100000 Total energy: -575.099861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.099861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.412079 (E_RNA) where: Base-Base interactions energy: -423.148 where: short stacking energy: -160.930 Base-Backbone interact. energy: -0.001 local terms energy: -152.263069 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -23.787 flat angles C4'-P-C4' energy: -31.481 flat angles P-C4'-P energy: -23.581 tors. eta vs tors. theta energy: -49.552 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -548.426627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.426627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.806686 (E_RNA) where: Base-Base interactions energy: -411.954 where: short stacking energy: -157.841 Base-Backbone interact. energy: -0.280 local terms energy: -136.572043 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -24.480 flat angles C4'-P-C4' energy: -26.384 flat angles P-C4'-P energy: -17.459 tors. eta vs tors. theta energy: -46.515 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -496.326197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.326197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.707884 (E_RNA) where: Base-Base interactions energy: -353.123 where: short stacking energy: -125.577 Base-Backbone interact. energy: -1.149 local terms energy: -145.435058 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -27.550 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -39.760 Dist. restrs. and SS energy: 3.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -493.462835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.462835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.867994 (E_RNA) where: Base-Base interactions energy: -371.440 where: short stacking energy: -136.552 Base-Backbone interact. energy: 0.050 local terms energy: -126.413028 where: bonds (distance) C4'-P energy: -24.819 bonds (distance) P-C4' energy: -16.352 flat angles C4'-P-C4' energy: -25.308 flat angles P-C4'-P energy: -20.047 tors. eta vs tors. theta energy: -39.887 Dist. restrs. and SS energy: 3.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.935 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -495.640312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.640312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.586657 (E_RNA) where: Base-Base interactions energy: -369.944 where: short stacking energy: -133.426 Base-Backbone interact. energy: 0.173 local terms energy: -128.815517 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -23.634 flat angles C4'-P-C4' energy: -23.762 flat angles P-C4'-P energy: -19.105 tors. eta vs tors. theta energy: -37.793 Dist. restrs. and SS energy: 2.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -471.978551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.978551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.862868 (E_RNA) where: Base-Base interactions energy: -358.921 where: short stacking energy: -136.183 Base-Backbone interact. energy: -0.082 local terms energy: -114.860303 where: bonds (distance) C4'-P energy: -16.196 bonds (distance) P-C4' energy: -17.190 flat angles C4'-P-C4' energy: -24.358 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -36.296 Dist. restrs. and SS energy: 1.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -595.760104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.760104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.992567 (E_RNA) where: Base-Base interactions energy: -424.739 where: short stacking energy: -168.283 Base-Backbone interact. energy: -0.123 local terms energy: -171.130848 where: bonds (distance) C4'-P energy: -29.057 bonds (distance) P-C4' energy: -31.099 flat angles C4'-P-C4' energy: -35.231 flat angles P-C4'-P energy: -24.212 tors. eta vs tors. theta energy: -51.531 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: 3 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -587.034975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.034975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.832416 (E_RNA) where: Base-Base interactions energy: -426.096 where: short stacking energy: -165.311 Base-Backbone interact. energy: -0.001 local terms energy: -161.735542 where: bonds (distance) C4'-P energy: -28.821 bonds (distance) P-C4' energy: -27.905 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -24.022 tors. eta vs tors. theta energy: -49.777 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: 3, replica: 4 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -578.622569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.622569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.723006 (E_RNA) where: Base-Base interactions energy: -424.535 where: short stacking energy: -163.480 Base-Backbone interact. energy: -0.001 local terms energy: -154.186862 where: bonds (distance) C4'-P energy: -29.036 bonds (distance) P-C4' energy: -18.958 flat angles C4'-P-C4' energy: -32.610 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: -50.384 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: 4, replica: 10 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -571.881488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.881488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.256226 (E_RNA) where: Base-Base interactions energy: -416.767 where: short stacking energy: -160.461 Base-Backbone interact. energy: -0.629 local terms energy: -154.859906 where: bonds (distance) C4'-P energy: -23.076 bonds (distance) P-C4' energy: -28.971 flat angles C4'-P-C4' energy: -32.865 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -48.880 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: 5 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -565.576645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.576645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.895617 (E_RNA) where: Base-Base interactions energy: -414.408 where: short stacking energy: -156.558 Base-Backbone interact. energy: -0.042 local terms energy: -151.445577 where: bonds (distance) C4'-P energy: -28.008 bonds (distance) P-C4' energy: -21.820 flat angles C4'-P-C4' energy: -29.298 flat angles P-C4'-P energy: -23.360 tors. eta vs tors. theta energy: -48.961 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -548.388031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.388031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.826523 (E_RNA) where: Base-Base interactions energy: -405.181 where: short stacking energy: -165.943 Base-Backbone interact. energy: -0.001 local terms energy: -143.643664 where: bonds (distance) C4'-P energy: -24.863 bonds (distance) P-C4' energy: -21.450 flat angles C4'-P-C4' energy: -29.940 flat angles P-C4'-P energy: -18.732 tors. eta vs tors. theta energy: -48.659 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -497.933049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.933049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.680018 (E_RNA) where: Base-Base interactions energy: -371.421 where: short stacking energy: -136.477 Base-Backbone interact. energy: -0.113 local terms energy: -127.146065 where: bonds (distance) C4'-P energy: -19.727 bonds (distance) P-C4' energy: -17.861 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -19.038 tors. eta vs tors. theta energy: -39.552 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: 8, replica: 7 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -497.600026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.600026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.919969 (E_RNA) where: Base-Base interactions energy: -374.271 where: short stacking energy: -140.465 Base-Backbone interact. energy: 2.358 local terms energy: -127.007469 where: bonds (distance) C4'-P energy: -17.561 bonds (distance) P-C4' energy: -21.210 flat angles C4'-P-C4' energy: -29.797 flat angles P-C4'-P energy: -18.401 tors. eta vs tors. theta energy: -40.039 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: 9, replica: 1 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -485.359715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.359715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.688729 (E_RNA) where: Base-Base interactions energy: -361.464 where: short stacking energy: -140.176 Base-Backbone interact. energy: 1.732 local terms energy: -130.956615 where: bonds (distance) C4'-P energy: -21.688 bonds (distance) P-C4' energy: -21.270 flat angles C4'-P-C4' energy: -27.873 flat angles P-C4'-P energy: -19.764 tors. eta vs tors. theta energy: -40.362 Dist. restrs. and SS energy: 5.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -466.797801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.797801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.385630 (E_RNA) where: Base-Base interactions energy: -348.533 where: short stacking energy: -131.295 Base-Backbone interact. energy: -0.494 local terms energy: -119.358277 where: bonds (distance) C4'-P energy: -22.737 bonds (distance) P-C4' energy: -13.498 flat angles C4'-P-C4' energy: -22.526 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: -38.938 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: 3 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -588.279453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.279453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.536692 (E_RNA) where: Base-Base interactions energy: -428.817 where: short stacking energy: -165.277 Base-Backbone interact. energy: -0.310 local terms energy: -159.409172 where: bonds (distance) C4'-P energy: -25.430 bonds (distance) P-C4' energy: -30.547 flat angles C4'-P-C4' energy: -32.823 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -49.050 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: 9 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -590.427372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.427372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.604587 (E_RNA) where: Base-Base interactions energy: -424.758 where: short stacking energy: -161.820 Base-Backbone interact. energy: -0.209 local terms energy: -166.451961 where: bonds (distance) C4'-P energy: -26.816 bonds (distance) P-C4' energy: -30.751 flat angles C4'-P-C4' energy: -33.176 flat angles P-C4'-P energy: -25.222 tors. eta vs tors. theta energy: -50.486 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.814 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -579.150109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.150109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.464732 (E_RNA) where: Base-Base interactions energy: -415.308 where: short stacking energy: -160.333 Base-Backbone interact. energy: -0.006 local terms energy: -164.150793 where: bonds (distance) C4'-P energy: -27.316 bonds (distance) P-C4' energy: -30.314 flat angles C4'-P-C4' energy: -33.650 flat angles P-C4'-P energy: -23.321 tors. eta vs tors. theta energy: -49.550 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -578.510535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.510535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.267071 (E_RNA) where: Base-Base interactions energy: -425.465 where: short stacking energy: -164.082 Base-Backbone interact. energy: -0.239 local terms energy: -153.563091 where: bonds (distance) C4'-P energy: -22.130 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -32.407 flat angles P-C4'-P energy: -21.413 tors. eta vs tors. theta energy: -50.056 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: 5, replica: 2 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -564.471692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.471692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.691128 (E_RNA) where: Base-Base interactions energy: -411.196 where: short stacking energy: -153.978 Base-Backbone interact. energy: -0.001 local terms energy: -153.494412 where: bonds (distance) C4'-P energy: -24.381 bonds (distance) P-C4' energy: -28.761 flat angles C4'-P-C4' energy: -26.060 flat angles P-C4'-P energy: -26.524 tors. eta vs tors. theta energy: -47.769 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: 154 Temperature: 1.150000 Total energy: -563.349208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.349208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.817979 (E_RNA) where: Base-Base interactions energy: -410.471 where: short stacking energy: -158.773 Base-Backbone interact. energy: -0.000 local terms energy: -153.347030 where: bonds (distance) C4'-P energy: -24.157 bonds (distance) P-C4' energy: -27.682 flat angles C4'-P-C4' energy: -34.483 flat angles P-C4'-P energy: -20.074 tors. eta vs tors. theta energy: -46.950 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -496.647018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.647018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.780502 (E_RNA) where: Base-Base interactions energy: -366.404 where: short stacking energy: -132.503 Base-Backbone interact. energy: 1.434 local terms energy: -134.810102 where: bonds (distance) C4'-P energy: -19.012 bonds (distance) P-C4' energy: -26.464 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -19.841 tors. eta vs tors. theta energy: -37.611 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: 8, replica: 6 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -495.058953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.058953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.945480 (E_RNA) where: Base-Base interactions energy: -373.521 where: short stacking energy: -131.597 Base-Backbone interact. energy: 4.445 local terms energy: -126.869461 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -22.382 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -12.126 tors. eta vs tors. theta energy: -37.949 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: 9, replica: 1 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -486.778059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.778059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.068048 (E_RNA) where: Base-Base interactions energy: -356.786 where: short stacking energy: -136.609 Base-Backbone interact. energy: -0.261 local terms energy: -133.031759 where: bonds (distance) C4'-P energy: -13.403 bonds (distance) P-C4' energy: -28.544 flat angles C4'-P-C4' energy: -34.202 flat angles P-C4'-P energy: -18.529 tors. eta vs tors. theta energy: -38.353 Dist. restrs. and SS energy: 3.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -485.839624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.839624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.934247 (E_RNA) where: Base-Base interactions energy: -364.696 where: short stacking energy: -133.327 Base-Backbone interact. energy: 2.473 local terms energy: -124.710859 where: bonds (distance) C4'-P energy: -22.397 bonds (distance) P-C4' energy: -22.812 flat angles C4'-P-C4' energy: -25.542 flat angles P-C4'-P energy: -17.979 tors. eta vs tors. theta energy: -35.981 Dist. restrs. and SS energy: 1.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -591.127257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.127257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.681000 (E_RNA) where: Base-Base interactions energy: -425.075 where: short stacking energy: -160.787 Base-Backbone interact. energy: -0.004 local terms energy: -166.602332 where: bonds (distance) C4'-P energy: -27.782 bonds (distance) P-C4' energy: -31.565 flat angles C4'-P-C4' energy: -33.191 flat angles P-C4'-P energy: -22.214 tors. eta vs tors. theta energy: -51.850 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -593.923995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.923995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.494468 (E_RNA) where: Base-Base interactions energy: -416.051 where: short stacking energy: -161.625 Base-Backbone interact. energy: -0.001 local terms energy: -178.442706 where: bonds (distance) C4'-P energy: -32.317 bonds (distance) P-C4' energy: -28.564 flat angles C4'-P-C4' energy: -36.518 flat angles P-C4'-P energy: -28.927 tors. eta vs tors. theta energy: -52.118 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -576.101590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.101590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.332491 (E_RNA) where: Base-Base interactions energy: -425.921 where: short stacking energy: -163.483 Base-Backbone interact. energy: -0.003 local terms energy: -150.407897 where: bonds (distance) C4'-P energy: -25.080 bonds (distance) P-C4' energy: -25.056 flat angles C4'-P-C4' energy: -31.539 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: -48.663 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -570.415771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.415771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.719373 (E_RNA) where: Base-Base interactions energy: -419.997 where: short stacking energy: -161.366 Base-Backbone interact. energy: -0.452 local terms energy: -150.321256 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -23.460 flat angles C4'-P-C4' energy: -33.548 flat angles P-C4'-P energy: -20.052 tors. eta vs tors. theta energy: -49.709 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -566.622822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.622822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.816316 (E_RNA) where: Base-Base interactions energy: -414.020 where: short stacking energy: -161.924 Base-Backbone interact. energy: -0.003 local terms energy: -152.792895 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -23.167 flat angles C4'-P-C4' energy: -29.031 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -50.692 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: 7 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -512.519696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.519696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.264653 (E_RNA) where: Base-Base interactions energy: -378.845 where: short stacking energy: -134.717 Base-Backbone interact. energy: 2.365 local terms energy: -139.784682 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -29.427 flat angles C4'-P-C4' energy: -27.848 flat angles P-C4'-P energy: -19.284 tors. eta vs tors. theta energy: -36.676 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: 7, replica: 5 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -562.040932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.040932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.335769 (E_RNA) where: Base-Base interactions energy: -416.900 where: short stacking energy: -161.183 Base-Backbone interact. energy: -0.256 local terms energy: -145.179963 where: bonds (distance) C4'-P energy: -25.174 bonds (distance) P-C4' energy: -27.720 flat angles C4'-P-C4' energy: -27.986 flat angles P-C4'-P energy: -16.791 tors. eta vs tors. theta energy: -47.509 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -489.541610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.541610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.752209 (E_RNA) where: Base-Base interactions energy: -374.675 where: short stacking energy: -133.944 Base-Backbone interact. energy: 5.308 local terms energy: -124.385102 where: bonds (distance) C4'-P energy: -16.857 bonds (distance) P-C4' energy: -22.424 flat angles C4'-P-C4' energy: -31.354 flat angles P-C4'-P energy: -16.147 tors. eta vs tors. theta energy: -37.603 Dist. restrs. and SS energy: 4.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -494.053459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.053459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.623378 (E_RNA) where: Base-Base interactions energy: -367.271 where: short stacking energy: -134.913 Base-Backbone interact. energy: 0.630 local terms energy: -127.983202 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -24.419 flat angles C4'-P-C4' energy: -23.555 flat angles P-C4'-P energy: -15.058 tors. eta vs tors. theta energy: -40.410 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -477.715853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.715853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.311086 (E_RNA) where: Base-Base interactions energy: -367.510 where: short stacking energy: -143.044 Base-Backbone interact. energy: 1.800 local terms energy: -116.601324 where: bonds (distance) C4'-P energy: -13.309 bonds (distance) P-C4' energy: -23.439 flat angles C4'-P-C4' energy: -24.891 flat angles P-C4'-P energy: -19.130 tors. eta vs tors. theta energy: -35.833 Dist. restrs. and SS energy: 4.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -597.153695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.153695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.723082 (E_RNA) where: Base-Base interactions energy: -428.409 where: short stacking energy: -166.939 Base-Backbone interact. energy: -0.001 local terms energy: -169.312949 where: bonds (distance) C4'-P energy: -27.532 bonds (distance) P-C4' energy: -26.084 flat angles C4'-P-C4' energy: -37.007 flat angles P-C4'-P energy: -27.924 tors. eta vs tors. theta energy: -50.766 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -589.356434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.356434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.450791 (E_RNA) where: Base-Base interactions energy: -433.819 where: short stacking energy: -164.381 Base-Backbone interact. energy: -0.290 local terms energy: -155.342444 where: bonds (distance) C4'-P energy: -22.532 bonds (distance) P-C4' energy: -28.382 flat angles C4'-P-C4' energy: -33.021 flat angles P-C4'-P energy: -21.306 tors. eta vs tors. theta energy: -50.102 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -574.090443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.090443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.305685 (E_RNA) where: Base-Base interactions energy: -424.110 where: short stacking energy: -161.488 Base-Backbone interact. energy: -0.007 local terms energy: -150.188498 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -23.878 flat angles C4'-P-C4' energy: -27.577 flat angles P-C4'-P energy: -26.171 tors. eta vs tors. theta energy: -47.925 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -572.042473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.042473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.322894 (E_RNA) where: Base-Base interactions energy: -429.643 where: short stacking energy: -162.358 Base-Backbone interact. energy: -0.001 local terms energy: -142.678907 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -24.012 flat angles C4'-P-C4' energy: -27.128 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -46.390 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -563.054718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.054718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.177502 (E_RNA) where: Base-Base interactions energy: -406.790 where: short stacking energy: -153.211 Base-Backbone interact. energy: -0.244 local terms energy: -156.144245 where: bonds (distance) C4'-P energy: -28.162 bonds (distance) P-C4' energy: -29.738 flat angles C4'-P-C4' energy: -27.970 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -48.044 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -513.666642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.666642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.136375 (E_RNA) where: Base-Base interactions energy: -379.257 where: short stacking energy: -138.266 Base-Backbone interact. energy: 1.042 local terms energy: -135.922286 where: bonds (distance) C4'-P energy: -21.381 bonds (distance) P-C4' energy: -25.774 flat angles C4'-P-C4' energy: -29.748 flat angles P-C4'-P energy: -20.944 tors. eta vs tors. theta energy: -38.076 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -554.873343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.873343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.453610 (E_RNA) where: Base-Base interactions energy: -405.230 where: short stacking energy: -159.332 Base-Backbone interact. energy: -0.307 local terms energy: -149.916588 where: bonds (distance) C4'-P energy: -29.405 bonds (distance) P-C4' energy: -21.023 flat angles C4'-P-C4' energy: -28.830 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -49.091 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -496.238420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.238420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.175410 (E_RNA) where: Base-Base interactions energy: -359.322 where: short stacking energy: -125.170 Base-Backbone interact. energy: -1.231 local terms energy: -139.622361 where: bonds (distance) C4'-P energy: -29.070 bonds (distance) P-C4' energy: -25.659 flat angles C4'-P-C4' energy: -27.119 flat angles P-C4'-P energy: -20.639 tors. eta vs tors. theta energy: -37.135 Dist. restrs. and SS energy: 3.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -492.036534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.036534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.032747 (E_RNA) where: Base-Base interactions energy: -355.900 where: short stacking energy: -116.170 Base-Backbone interact. energy: -0.523 local terms energy: -136.609850 where: bonds (distance) C4'-P energy: -18.828 bonds (distance) P-C4' energy: -27.198 flat angles C4'-P-C4' energy: -27.885 flat angles P-C4'-P energy: -23.529 tors. eta vs tors. theta energy: -39.171 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -491.469431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.469431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.803376 (E_RNA) where: Base-Base interactions energy: -367.535 where: short stacking energy: -141.270 Base-Backbone interact. energy: -0.471 local terms energy: -125.797439 where: bonds (distance) C4'-P energy: -20.472 bonds (distance) P-C4' energy: -24.629 flat angles C4'-P-C4' energy: -25.655 flat angles P-C4'-P energy: -15.075 tors. eta vs tors. theta energy: -39.967 Dist. restrs. and SS energy: 2.334 (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: 9 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -590.761321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.761321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.057145 (E_RNA) where: Base-Base interactions energy: -422.845 where: short stacking energy: -167.099 Base-Backbone interact. energy: -0.122 local terms energy: -168.089988 where: bonds (distance) C4'-P energy: -22.820 bonds (distance) P-C4' energy: -34.114 flat angles C4'-P-C4' energy: -33.572 flat angles P-C4'-P energy: -24.845 tors. eta vs tors. theta energy: -52.739 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: 10 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -580.607354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.607354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.923085 (E_RNA) where: Base-Base interactions energy: -437.634 where: short stacking energy: -164.126 Base-Backbone interact. energy: 0.125 local terms energy: -143.823059 where: bonds (distance) C4'-P energy: -27.313 bonds (distance) P-C4' energy: -24.960 flat angles C4'-P-C4' energy: -24.678 flat angles P-C4'-P energy: -18.140 tors. eta vs tors. theta energy: -48.733 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -577.771018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.771018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.314383 (E_RNA) where: Base-Base interactions energy: -420.948 where: short stacking energy: -164.695 Base-Backbone interact. energy: -0.127 local terms energy: -157.238925 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -26.357 flat angles P-C4'-P energy: -26.155 tors. eta vs tors. theta energy: -50.310 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -570.029323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.029323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.225293 (E_RNA) where: Base-Base interactions energy: -417.208 where: short stacking energy: -157.707 Base-Backbone interact. energy: -0.001 local terms energy: -153.409217 where: bonds (distance) C4'-P energy: -18.889 bonds (distance) P-C4' energy: -30.659 flat angles C4'-P-C4' energy: -31.035 flat angles P-C4'-P energy: -24.208 tors. eta vs tors. theta energy: -48.618 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.393 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -571.095142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.095142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.786172 (E_RNA) where: Base-Base interactions energy: -423.079 where: short stacking energy: -161.600 Base-Backbone interact. energy: -0.239 local terms energy: -148.702170 where: bonds (distance) C4'-P energy: -22.760 bonds (distance) P-C4' energy: -20.590 flat angles C4'-P-C4' energy: -34.382 flat angles P-C4'-P energy: -22.193 tors. eta vs tors. theta energy: -48.776 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -577.504295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.504295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.093028 (E_RNA) where: Base-Base interactions energy: -415.426 where: short stacking energy: -161.014 Base-Backbone interact. energy: -0.001 local terms energy: -162.666568 where: bonds (distance) C4'-P energy: -25.197 bonds (distance) P-C4' energy: -27.872 flat angles C4'-P-C4' energy: -34.157 flat angles P-C4'-P energy: -25.072 tors. eta vs tors. theta energy: -50.368 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: 7 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -504.048982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.048982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.921198 (E_RNA) where: Base-Base interactions energy: -374.689 where: short stacking energy: -136.459 Base-Backbone interact. energy: 0.621 local terms energy: -133.853510 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -24.649 flat angles C4'-P-C4' energy: -27.595 flat angles P-C4'-P energy: -17.138 tors. eta vs tors. theta energy: -39.934 Dist. restrs. and SS energy: 3.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -516.713197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.713197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.467615 (E_RNA) where: Base-Base interactions energy: -385.578 where: short stacking energy: -148.049 Base-Backbone interact. energy: -0.704 local terms energy: -134.185903 where: bonds (distance) C4'-P energy: -22.001 bonds (distance) P-C4' energy: -25.943 flat angles C4'-P-C4' energy: -28.618 flat angles P-C4'-P energy: -18.476 tors. eta vs tors. theta energy: -39.148 Dist. restrs. and SS energy: 3.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -479.979799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.979799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.493510 (E_RNA) where: Base-Base interactions energy: -368.426 where: short stacking energy: -138.431 Base-Backbone interact. energy: -1.106 local terms energy: -114.961674 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -19.824 flat angles C4'-P-C4' energy: -24.683 flat angles P-C4'-P energy: -10.788 tors. eta vs tors. theta energy: -36.008 Dist. restrs. and SS energy: 4.514 (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: 8 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -478.103671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.103671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.595097 (E_RNA) where: Base-Base interactions energy: -352.808 where: short stacking energy: -131.517 Base-Backbone interact. energy: -0.246 local terms energy: -130.541092 where: bonds (distance) C4'-P energy: -20.733 bonds (distance) P-C4' energy: -27.196 flat angles C4'-P-C4' energy: -23.133 flat angles P-C4'-P energy: -19.505 tors. eta vs tors. theta energy: -39.975 Dist. restrs. and SS energy: 5.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -587.253854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.253854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.608839 (E_RNA) where: Base-Base interactions energy: -429.513 where: short stacking energy: -166.090 Base-Backbone interact. energy: -0.010 local terms energy: -158.086025 where: bonds (distance) C4'-P energy: -28.282 bonds (distance) P-C4' energy: -25.165 flat angles C4'-P-C4' energy: -31.039 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -50.651 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -591.187181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.187181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.692664 (E_RNA) where: Base-Base interactions energy: -431.830 where: short stacking energy: -167.063 Base-Backbone interact. energy: -0.163 local terms energy: -160.135678 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -49.323 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.436 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -578.109193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.109193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.701874 (E_RNA) where: Base-Base interactions energy: -424.845 where: short stacking energy: -167.479 Base-Backbone interact. energy: -0.001 local terms energy: -153.855341 where: bonds (distance) C4'-P energy: -24.791 bonds (distance) P-C4' energy: -27.548 flat angles C4'-P-C4' energy: -30.565 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: -49.614 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -563.648819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.648819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.363026 (E_RNA) where: Base-Base interactions energy: -411.926 where: short stacking energy: -160.574 Base-Backbone interact. energy: -0.001 local terms energy: -152.869079 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -25.296 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -23.330 tors. eta vs tors. theta energy: -49.284 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.433 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -576.003027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.003027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.158355 (E_RNA) where: Base-Base interactions energy: -423.570 where: short stacking energy: -161.020 Base-Backbone interact. energy: -0.001 local terms energy: -153.151578 where: bonds (distance) C4'-P energy: -26.490 bonds (distance) P-C4' energy: -24.006 flat angles C4'-P-C4' energy: -32.613 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -48.415 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.564 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -564.721244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.721244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.569699 (E_RNA) where: Base-Base interactions energy: -404.254 where: short stacking energy: -153.107 Base-Backbone interact. energy: -0.042 local terms energy: -161.281188 where: bonds (distance) C4'-P energy: -28.979 bonds (distance) P-C4' energy: -29.046 flat angles C4'-P-C4' energy: -30.671 flat angles P-C4'-P energy: -22.244 tors. eta vs tors. theta energy: -50.342 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -504.460733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.460733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.515285 (E_RNA) where: Base-Base interactions energy: -375.647 where: short stacking energy: -138.537 Base-Backbone interact. energy: 6.527 local terms energy: -139.395045 where: bonds (distance) C4'-P energy: -22.388 bonds (distance) P-C4' energy: -22.629 flat angles C4'-P-C4' energy: -35.652 flat angles P-C4'-P energy: -20.179 tors. eta vs tors. theta energy: -38.548 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: 8, replica: 7 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -503.025961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.025961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.658387 (E_RNA) where: Base-Base interactions energy: -374.136 where: short stacking energy: -137.611 Base-Backbone interact. energy: 1.355 local terms energy: -135.877232 where: bonds (distance) C4'-P energy: -27.734 bonds (distance) P-C4' energy: -21.806 flat angles C4'-P-C4' energy: -28.803 flat angles P-C4'-P energy: -21.283 tors. eta vs tors. theta energy: -36.252 Dist. restrs. and SS energy: 5.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -497.712043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.712043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.335032 (E_RNA) where: Base-Base interactions energy: -371.702 where: short stacking energy: -135.866 Base-Backbone interact. energy: 0.447 local terms energy: -127.080103 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -21.973 flat angles C4'-P-C4' energy: -26.213 flat angles P-C4'-P energy: -18.167 tors. eta vs tors. theta energy: -37.710 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: 10, replica: 6 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -477.374764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.374764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.721667 (E_RNA) where: Base-Base interactions energy: -355.545 where: short stacking energy: -125.587 Base-Backbone interact. energy: -0.561 local terms energy: -123.620453 where: bonds (distance) C4'-P energy: -10.063 bonds (distance) P-C4' energy: -28.262 flat angles C4'-P-C4' energy: -27.245 flat angles P-C4'-P energy: -20.675 tors. eta vs tors. theta energy: -37.374 Dist. restrs. and SS energy: 2.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -586.266459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.266459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.559189 (E_RNA) where: Base-Base interactions energy: -420.607 where: short stacking energy: -160.903 Base-Backbone interact. energy: -0.015 local terms energy: -165.937025 where: bonds (distance) C4'-P energy: -27.087 bonds (distance) P-C4' energy: -30.947 flat angles C4'-P-C4' energy: -32.303 flat angles P-C4'-P energy: -24.397 tors. eta vs tors. theta energy: -51.203 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: 159 Temperature: 0.950000 Total energy: -585.430960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.430960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.617508 (E_RNA) where: Base-Base interactions energy: -430.323 where: short stacking energy: -166.726 Base-Backbone interact. energy: -0.001 local terms energy: -155.293464 where: bonds (distance) C4'-P energy: -23.361 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -33.555 flat angles P-C4'-P energy: -22.920 tors. eta vs tors. theta energy: -50.637 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: 10 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -578.999268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.999268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.259039 (E_RNA) where: Base-Base interactions energy: -422.948 where: short stacking energy: -161.444 Base-Backbone interact. energy: -0.002 local terms energy: -160.078647 where: bonds (distance) C4'-P energy: -27.099 bonds (distance) P-C4' energy: -26.891 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -25.343 tors. eta vs tors. theta energy: -50.377 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.769 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -580.599159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.599159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.769598 (E_RNA) where: Base-Base interactions energy: -423.245 where: short stacking energy: -161.087 Base-Backbone interact. energy: -0.575 local terms energy: -156.949588 where: bonds (distance) C4'-P energy: -27.699 bonds (distance) P-C4' energy: -21.074 flat angles C4'-P-C4' energy: -33.478 flat angles P-C4'-P energy: -24.945 tors. eta vs tors. theta energy: -49.753 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: 3 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -555.348041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.348041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.783282 (E_RNA) where: Base-Base interactions energy: -413.056 where: short stacking energy: -154.769 Base-Backbone interact. energy: -0.215 local terms energy: -142.511988 where: bonds (distance) C4'-P energy: -15.839 bonds (distance) P-C4' energy: -33.683 flat angles C4'-P-C4' energy: -28.746 flat angles P-C4'-P energy: -15.808 tors. eta vs tors. theta energy: -48.438 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -563.335141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.335141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.547048 (E_RNA) where: Base-Base interactions energy: -414.925 where: short stacking energy: -164.265 Base-Backbone interact. energy: -0.000 local terms energy: -149.249902 where: bonds (distance) C4'-P energy: -17.111 bonds (distance) P-C4' energy: -26.220 flat angles C4'-P-C4' energy: -31.463 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: -49.747 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.628 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -511.925125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.925125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.216092 (E_RNA) where: Base-Base interactions energy: -369.853 where: short stacking energy: -138.932 Base-Backbone interact. energy: 0.538 local terms energy: -147.791980 where: bonds (distance) C4'-P energy: -20.965 bonds (distance) P-C4' energy: -29.615 flat angles C4'-P-C4' energy: -32.418 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -41.110 Dist. restrs. and SS energy: 4.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.891 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -508.419577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.419577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.131952 (E_RNA) where: Base-Base interactions energy: -374.934 where: short stacking energy: -139.456 Base-Backbone interact. energy: -1.737 local terms energy: -135.460407 where: bonds (distance) C4'-P energy: -23.686 bonds (distance) P-C4' energy: -24.652 flat angles C4'-P-C4' energy: -25.910 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: -40.580 Dist. restrs. and SS energy: 3.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -490.959235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.959235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.173116 (E_RNA) where: Base-Base interactions energy: -366.346 where: short stacking energy: -135.191 Base-Backbone interact. energy: 1.870 local terms energy: -127.696757 where: bonds (distance) C4'-P energy: -17.864 bonds (distance) P-C4' energy: -30.566 flat angles C4'-P-C4' energy: -24.953 flat angles P-C4'-P energy: -17.321 tors. eta vs tors. theta energy: -36.993 Dist. restrs. and SS energy: 1.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -474.422395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.422395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.977454 (E_RNA) where: Base-Base interactions energy: -354.814 where: short stacking energy: -132.894 Base-Backbone interact. energy: -1.086 local terms energy: -120.247643 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -23.827 flat angles C4'-P-C4' energy: -19.968 flat angles P-C4'-P energy: -18.369 tors. eta vs tors. theta energy: -35.020 Dist. restrs. and SS energy: 1.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -587.506410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.506410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.671177 (E_RNA) where: Base-Base interactions energy: -418.774 where: short stacking energy: -155.493 Base-Backbone interact. energy: -0.173 local terms energy: -168.724585 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -30.131 flat angles C4'-P-C4' energy: -34.721 flat angles P-C4'-P energy: -25.740 tors. eta vs tors. theta energy: -51.094 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -594.780164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.780164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.018667 (E_RNA) where: Base-Base interactions energy: -434.721 where: short stacking energy: -167.382 Base-Backbone interact. energy: -0.042 local terms energy: -160.256127 where: bonds (distance) C4'-P energy: -23.971 bonds (distance) P-C4' energy: -28.540 flat angles C4'-P-C4' energy: -33.680 flat angles P-C4'-P energy: -24.392 tors. eta vs tors. theta energy: -49.674 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: 160 Temperature: 1.000000 Total energy: -579.831606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.831606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.270782 (E_RNA) where: Base-Base interactions energy: -414.958 where: short stacking energy: -160.497 Base-Backbone interact. energy: -0.165 local terms energy: -165.147744 where: bonds (distance) C4'-P energy: -27.816 bonds (distance) P-C4' energy: -31.035 flat angles C4'-P-C4' energy: -30.529 flat angles P-C4'-P energy: -25.672 tors. eta vs tors. theta energy: -50.097 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -579.995542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.995542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.100620 (E_RNA) where: Base-Base interactions energy: -426.902 where: short stacking energy: -163.542 Base-Backbone interact. energy: 0.054 local terms energy: -153.915829 where: bonds (distance) C4'-P energy: -23.825 bonds (distance) P-C4' energy: -21.857 flat angles C4'-P-C4' energy: -33.608 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -52.055 Dist. restrs. and SS energy: 0.105 (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: 4 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -565.719184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.719184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.977502 (E_RNA) where: Base-Base interactions energy: -417.162 where: short stacking energy: -163.251 Base-Backbone interact. energy: -0.001 local terms energy: -148.814361 where: bonds (distance) C4'-P energy: -31.157 bonds (distance) P-C4' energy: -18.766 flat angles C4'-P-C4' energy: -30.314 flat angles P-C4'-P energy: -17.977 tors. eta vs tors. theta energy: -50.601 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -563.526040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.526040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.104683 (E_RNA) where: Base-Base interactions energy: -408.136 where: short stacking energy: -157.881 Base-Backbone interact. energy: -0.001 local terms energy: -156.867775 where: bonds (distance) C4'-P energy: -19.356 bonds (distance) P-C4' energy: -31.947 flat angles C4'-P-C4' energy: -33.353 flat angles P-C4'-P energy: -22.735 tors. eta vs tors. theta energy: -49.477 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.901 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -491.913588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.913588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.134805 (E_RNA) where: Base-Base interactions energy: -362.411 where: short stacking energy: -132.897 Base-Backbone interact. energy: -0.773 local terms energy: -133.951140 where: bonds (distance) C4'-P energy: -26.267 bonds (distance) P-C4' energy: -19.863 flat angles C4'-P-C4' energy: -25.185 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -41.638 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: 8, replica: 1 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -499.953906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.953906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.002903 (E_RNA) where: Base-Base interactions energy: -368.184 where: short stacking energy: -131.749 Base-Backbone interact. energy: 0.204 local terms energy: -136.278626 where: bonds (distance) C4'-P energy: -20.236 bonds (distance) P-C4' energy: -29.100 flat angles C4'-P-C4' energy: -26.577 flat angles P-C4'-P energy: -24.232 tors. eta vs tors. theta energy: -36.134 Dist. restrs. and SS energy: 4.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -505.417748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.417748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.469127 (E_RNA) where: Base-Base interactions energy: -369.460 where: short stacking energy: -140.825 Base-Backbone interact. energy: 6.233 local terms energy: -146.026247 where: bonds (distance) C4'-P energy: -29.766 bonds (distance) P-C4' energy: -30.729 flat angles C4'-P-C4' energy: -27.682 flat angles P-C4'-P energy: -18.333 tors. eta vs tors. theta energy: -39.515 Dist. restrs. and SS energy: 3.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.783 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -470.685301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.685301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.534114 (E_RNA) where: Base-Base interactions energy: -354.676 where: short stacking energy: -122.586 Base-Backbone interact. energy: 0.694 local terms energy: -123.552560 where: bonds (distance) C4'-P energy: -19.230 bonds (distance) P-C4' energy: -19.818 flat angles C4'-P-C4' energy: -28.738 flat angles P-C4'-P energy: -20.374 tors. eta vs tors. theta energy: -35.392 Dist. restrs. and SS energy: 6.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -584.845170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.845170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.297258 (E_RNA) where: Base-Base interactions energy: -427.493 where: short stacking energy: -161.689 Base-Backbone interact. energy: -0.061 local terms energy: -158.028189 where: bonds (distance) C4'-P energy: -25.842 bonds (distance) P-C4' energy: -29.917 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -23.758 tors. eta vs tors. theta energy: -48.205 Dist. restrs. and SS energy: 0.452 (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: 5 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -587.656125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.656125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.908492 (E_RNA) where: Base-Base interactions energy: -428.975 where: short stacking energy: -167.762 Base-Backbone interact. energy: -0.002 local terms energy: -158.932124 where: bonds (distance) C4'-P energy: -30.957 bonds (distance) P-C4' energy: -23.479 flat angles C4'-P-C4' energy: -29.406 flat angles P-C4'-P energy: -25.412 tors. eta vs tors. theta energy: -49.677 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: 2 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -587.562891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.562891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.791903 (E_RNA) where: Base-Base interactions energy: -427.886 where: short stacking energy: -161.787 Base-Backbone interact. energy: -0.303 local terms energy: -159.626219 where: bonds (distance) C4'-P energy: -27.813 bonds (distance) P-C4' energy: -27.260 flat angles C4'-P-C4' energy: -29.262 flat angles P-C4'-P energy: -25.043 tors. eta vs tors. theta energy: -50.248 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -569.286593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.286593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.366050 (E_RNA) where: Base-Base interactions energy: -421.115 where: short stacking energy: -164.523 Base-Backbone interact. energy: -0.002 local terms energy: -149.987651 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -26.575 flat angles C4'-P-C4' energy: -28.236 flat angles P-C4'-P energy: -22.178 tors. eta vs tors. theta energy: -48.382 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.739 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -563.925180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.925180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.101041 (E_RNA) where: Base-Base interactions energy: -418.504 where: short stacking energy: -155.637 Base-Backbone interact. energy: -0.001 local terms energy: -145.596125 where: bonds (distance) C4'-P energy: -27.347 bonds (distance) P-C4' energy: -22.550 flat angles C4'-P-C4' energy: -26.125 flat angles P-C4'-P energy: -21.153 tors. eta vs tors. theta energy: -48.421 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -571.826671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.826671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.972609 (E_RNA) where: Base-Base interactions energy: -415.220 where: short stacking energy: -156.585 Base-Backbone interact. energy: -0.001 local terms energy: -157.632877 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -28.993 flat angles P-C4'-P energy: -25.151 tors. eta vs tors. theta energy: -51.819 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.882 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -504.375327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.375327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.568522 (E_RNA) where: Base-Base interactions energy: -375.436 where: short stacking energy: -142.521 Base-Backbone interact. energy: 0.008 local terms energy: -130.141035 where: bonds (distance) C4'-P energy: -24.697 bonds (distance) P-C4' energy: -17.632 flat angles C4'-P-C4' energy: -27.759 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -39.517 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: 1 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -500.221073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.221073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.266137 (E_RNA) where: Base-Base interactions energy: -376.262 where: short stacking energy: -136.329 Base-Backbone interact. energy: -0.508 local terms energy: -125.063323 where: bonds (distance) C4'-P energy: -20.725 bonds (distance) P-C4' energy: -23.988 flat angles C4'-P-C4' energy: -27.069 flat angles P-C4'-P energy: -16.429 tors. eta vs tors. theta energy: -36.853 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.568 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -492.167674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.167674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.315089 (E_RNA) where: Base-Base interactions energy: -363.226 where: short stacking energy: -138.126 Base-Backbone interact. energy: 2.171 local terms energy: -136.260429 where: bonds (distance) C4'-P energy: -23.695 bonds (distance) P-C4' energy: -23.185 flat angles C4'-P-C4' energy: -29.191 flat angles P-C4'-P energy: -18.060 tors. eta vs tors. theta energy: -42.129 Dist. restrs. and SS energy: 5.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -481.773856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.773856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.291696 (E_RNA) where: Base-Base interactions energy: -362.021 where: short stacking energy: -130.561 Base-Backbone interact. energy: 1.162 local terms energy: -125.432671 where: bonds (distance) C4'-P energy: -20.266 bonds (distance) P-C4' energy: -24.925 flat angles C4'-P-C4' energy: -27.537 flat angles P-C4'-P energy: -13.644 tors. eta vs tors. theta energy: -39.060 Dist. restrs. and SS energy: 4.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -600.860312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.860312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.538979 (E_RNA) where: Base-Base interactions energy: -427.683 where: short stacking energy: -164.641 Base-Backbone interact. energy: -0.162 local terms energy: -173.694097 where: bonds (distance) C4'-P energy: -30.422 bonds (distance) P-C4' energy: -30.347 flat angles C4'-P-C4' energy: -33.502 flat angles P-C4'-P energy: -28.609 tors. eta vs tors. theta energy: -50.814 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -573.499130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.499130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.842442 (E_RNA) where: Base-Base interactions energy: -416.878 where: short stacking energy: -164.542 Base-Backbone interact. energy: -0.001 local terms energy: -156.963553 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -26.859 flat angles C4'-P-C4' energy: -33.018 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -50.112 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: 162 Temperature: 1.000000 Total energy: -584.884464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.884464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.217608 (E_RNA) where: Base-Base interactions energy: -429.054 where: short stacking energy: -164.890 Base-Backbone interact. energy: -0.123 local terms energy: -156.040538 where: bonds (distance) C4'-P energy: -20.361 bonds (distance) P-C4' energy: -26.501 flat angles C4'-P-C4' energy: -32.878 flat angles P-C4'-P energy: -24.181 tors. eta vs tors. theta energy: -52.120 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: 4, replica: 10 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -570.138734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.138734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.629899 (E_RNA) where: Base-Base interactions energy: -411.782 where: short stacking energy: -158.139 Base-Backbone interact. energy: -0.001 local terms energy: -160.396034 where: bonds (distance) C4'-P energy: -30.343 bonds (distance) P-C4' energy: -25.988 flat angles C4'-P-C4' energy: -32.800 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -49.067 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.549 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -560.674913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.674913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.888189 (E_RNA) where: Base-Base interactions energy: -416.057 where: short stacking energy: -157.862 Base-Backbone interact. energy: -0.005 local terms energy: -146.196509 where: bonds (distance) C4'-P energy: -26.917 bonds (distance) P-C4' energy: -25.523 flat angles C4'-P-C4' energy: -28.972 flat angles P-C4'-P energy: -17.851 tors. eta vs tors. theta energy: -46.934 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.371 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -561.224934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.224934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.234011 (E_RNA) where: Base-Base interactions energy: -416.991 where: short stacking energy: -150.908 Base-Backbone interact. energy: -0.041 local terms energy: -144.201765 where: bonds (distance) C4'-P energy: -18.009 bonds (distance) P-C4' energy: -23.239 flat angles C4'-P-C4' energy: -31.496 flat angles P-C4'-P energy: -24.407 tors. eta vs tors. theta energy: -47.051 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -506.444377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.444377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.244818 (E_RNA) where: Base-Base interactions energy: -378.757 where: short stacking energy: -139.847 Base-Backbone interact. energy: -1.045 local terms energy: -131.441937 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -29.589 flat angles C4'-P-C4' energy: -19.246 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -37.564 Dist. restrs. and SS energy: 4.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -499.046333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.046333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.579515 (E_RNA) where: Base-Base interactions energy: -380.902 where: short stacking energy: -142.116 Base-Backbone interact. energy: -0.760 local terms energy: -117.916811 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -15.750 flat angles C4'-P-C4' energy: -23.072 flat angles P-C4'-P energy: -13.547 tors. eta vs tors. theta energy: -38.965 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -459.404131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.404131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.654370 (E_RNA) where: Base-Base interactions energy: -347.798 where: short stacking energy: -126.989 Base-Backbone interact. energy: -0.918 local terms energy: -114.938336 where: bonds (distance) C4'-P energy: -18.611 bonds (distance) P-C4' energy: -21.239 flat angles C4'-P-C4' energy: -24.469 flat angles P-C4'-P energy: -13.880 tors. eta vs tors. theta energy: -36.740 Dist. restrs. and SS energy: 4.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -484.782636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.782636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.513659 (E_RNA) where: Base-Base interactions energy: -340.610 where: short stacking energy: -124.254 Base-Backbone interact. energy: 0.186 local terms energy: -146.507952 where: bonds (distance) C4'-P energy: -27.101 bonds (distance) P-C4' energy: -29.116 flat angles C4'-P-C4' energy: -29.290 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -39.177 Dist. restrs. and SS energy: 1.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -593.732671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.732671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.001393 (E_RNA) where: Base-Base interactions energy: -426.640 where: short stacking energy: -162.509 Base-Backbone interact. energy: -0.001 local terms energy: -167.360848 where: bonds (distance) C4'-P energy: -29.668 bonds (distance) P-C4' energy: -28.304 flat angles C4'-P-C4' energy: -33.964 flat angles P-C4'-P energy: -24.570 tors. eta vs tors. theta energy: -50.855 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -589.457576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.457576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.008360 (E_RNA) where: Base-Base interactions energy: -423.687 where: short stacking energy: -166.750 Base-Backbone interact. energy: -0.244 local terms energy: -166.077226 where: bonds (distance) C4'-P energy: -29.281 bonds (distance) P-C4' energy: -36.213 flat angles C4'-P-C4' energy: -30.538 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -48.249 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: 3, replica: 9 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -575.741934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.741934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.011155 (E_RNA) where: Base-Base interactions energy: -419.724 where: short stacking energy: -157.905 Base-Backbone interact. energy: -0.014 local terms energy: -156.273900 where: bonds (distance) C4'-P energy: -26.817 bonds (distance) P-C4' energy: -24.534 flat angles C4'-P-C4' energy: -30.749 flat angles P-C4'-P energy: -23.727 tors. eta vs tors. theta energy: -50.447 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: 3 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -568.464316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.464316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.948293 (E_RNA) where: Base-Base interactions energy: -420.444 where: short stacking energy: -163.467 Base-Backbone interact. energy: -0.002 local terms energy: -148.502497 where: bonds (distance) C4'-P energy: -23.257 bonds (distance) P-C4' energy: -28.354 flat angles C4'-P-C4' energy: -27.624 flat angles P-C4'-P energy: -19.526 tors. eta vs tors. theta energy: -49.743 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -565.224715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.224715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.849695 (E_RNA) where: Base-Base interactions energy: -410.113 where: short stacking energy: -162.736 Base-Backbone interact. energy: -0.206 local terms energy: -156.196199 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -30.215 flat angles C4'-P-C4' energy: -26.728 flat angles P-C4'-P energy: -26.706 tors. eta vs tors. theta energy: -48.301 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.666 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -547.693802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.693802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.996782 (E_RNA) where: Base-Base interactions energy: -402.048 where: short stacking energy: -147.973 Base-Backbone interact. energy: -0.001 local terms energy: -145.948004 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -21.268 flat angles C4'-P-C4' energy: -29.107 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -47.357 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -501.637335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.637335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.171427 (E_RNA) where: Base-Base interactions energy: -369.841 where: short stacking energy: -135.696 Base-Backbone interact. energy: 1.625 local terms energy: -135.954851 where: bonds (distance) C4'-P energy: -27.941 bonds (distance) P-C4' energy: -22.309 flat angles C4'-P-C4' energy: -27.683 flat angles P-C4'-P energy: -19.658 tors. eta vs tors. theta energy: -38.364 Dist. restrs. and SS energy: 2.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -491.757165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.757165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.431349 (E_RNA) where: Base-Base interactions energy: -368.291 where: short stacking energy: -134.023 Base-Backbone interact. energy: -1.199 local terms energy: -122.941279 where: bonds (distance) C4'-P energy: -24.035 bonds (distance) P-C4' energy: -21.300 flat angles C4'-P-C4' energy: -27.597 flat angles P-C4'-P energy: -11.776 tors. eta vs tors. theta energy: -38.234 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -466.991946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.991946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.959008 (E_RNA) where: Base-Base interactions energy: -340.163 where: short stacking energy: -120.817 Base-Backbone interact. energy: -0.037 local terms energy: -129.758678 where: bonds (distance) C4'-P energy: -21.211 bonds (distance) P-C4' energy: -24.969 flat angles C4'-P-C4' energy: -28.654 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -34.931 Dist. restrs. and SS energy: 2.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -466.150251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.150251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.170929 (E_RNA) where: Base-Base interactions energy: -332.614 where: short stacking energy: -118.054 Base-Backbone interact. energy: 4.595 local terms energy: -140.151613 where: bonds (distance) C4'-P energy: -25.391 bonds (distance) P-C4' energy: -23.950 flat angles C4'-P-C4' energy: -34.782 flat angles P-C4'-P energy: -18.929 tors. eta vs tors. theta energy: -37.100 Dist. restrs. and SS energy: 2.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -594.778347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.778347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.956331 (E_RNA) where: Base-Base interactions energy: -432.881 where: short stacking energy: -170.230 Base-Backbone interact. energy: -0.239 local terms energy: -161.836230 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -29.942 flat angles C4'-P-C4' energy: -33.113 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -48.936 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -589.079371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.079371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.250130 (E_RNA) where: Base-Base interactions energy: -426.691 where: short stacking energy: -161.771 Base-Backbone interact. energy: -0.002 local terms energy: -162.557364 where: bonds (distance) C4'-P energy: -31.746 bonds (distance) P-C4' energy: -25.655 flat angles C4'-P-C4' energy: -33.343 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -50.683 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -576.331284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.331284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.040048 (E_RNA) where: Base-Base interactions energy: -411.075 where: short stacking energy: -164.573 Base-Backbone interact. energy: -0.014 local terms energy: -165.950854 where: bonds (distance) C4'-P energy: -33.360 bonds (distance) P-C4' energy: -23.508 flat angles C4'-P-C4' energy: -32.438 flat angles P-C4'-P energy: -24.768 tors. eta vs tors. theta energy: -51.877 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: 4, replica: 3 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -573.103553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.103553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.360285 (E_RNA) where: Base-Base interactions energy: -417.424 where: short stacking energy: -159.830 Base-Backbone interact. energy: -0.003 local terms energy: -155.933675 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -27.974 tors. eta vs tors. theta energy: -48.708 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: 164 Temperature: 1.100000 Total energy: -567.327575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.327575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.053662 (E_RNA) where: Base-Base interactions energy: -413.119 where: short stacking energy: -159.513 Base-Backbone interact. energy: -0.003 local terms energy: -154.931610 where: bonds (distance) C4'-P energy: -30.490 bonds (distance) P-C4' energy: -25.154 flat angles C4'-P-C4' energy: -29.570 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -47.622 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: 10 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -559.159667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.159667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.124244 (E_RNA) where: Base-Base interactions energy: -402.075 where: short stacking energy: -157.520 Base-Backbone interact. energy: -0.013 local terms energy: -159.630704 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -22.352 tors. eta vs tors. theta energy: -51.029 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.595 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -508.672793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.672793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.460771 (E_RNA) where: Base-Base interactions energy: -382.756 where: short stacking energy: -140.021 Base-Backbone interact. energy: 0.545 local terms energy: -128.957552 where: bonds (distance) C4'-P energy: -26.522 bonds (distance) P-C4' energy: -17.638 flat angles C4'-P-C4' energy: -27.325 flat angles P-C4'-P energy: -16.955 tors. eta vs tors. theta energy: -40.518 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.708 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -490.409934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.409934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.411420 (E_RNA) where: Base-Base interactions energy: -361.069 where: short stacking energy: -134.456 Base-Backbone interact. energy: 1.033 local terms energy: -132.375080 where: bonds (distance) C4'-P energy: -26.171 bonds (distance) P-C4' energy: -22.742 flat angles C4'-P-C4' energy: -23.554 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -37.653 Dist. restrs. and SS energy: 2.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -503.966069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.966069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.547863 (E_RNA) where: Base-Base interactions energy: -381.059 where: short stacking energy: -141.737 Base-Backbone interact. energy: 2.350 local terms energy: -125.838660 where: bonds (distance) C4'-P energy: -21.832 bonds (distance) P-C4' energy: -18.844 flat angles C4'-P-C4' energy: -25.417 flat angles P-C4'-P energy: -19.484 tors. eta vs tors. theta energy: -40.263 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: 7 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -453.501152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.501152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.298080 (E_RNA) where: Base-Base interactions energy: -348.579 where: short stacking energy: -121.912 Base-Backbone interact. energy: 2.369 local terms energy: -108.088396 where: bonds (distance) C4'-P energy: -15.976 bonds (distance) P-C4' energy: -18.197 flat angles C4'-P-C4' energy: -20.635 flat angles P-C4'-P energy: -19.926 tors. eta vs tors. theta energy: -33.354 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: 1, replica: 2 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -589.888469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.888469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.103667 (E_RNA) where: Base-Base interactions energy: -422.613 where: short stacking energy: -159.510 Base-Backbone interact. energy: -0.042 local terms energy: -167.448487 where: bonds (distance) C4'-P energy: -32.760 bonds (distance) P-C4' energy: -24.544 flat angles C4'-P-C4' energy: -34.799 flat angles P-C4'-P energy: -25.934 tors. eta vs tors. theta energy: -49.412 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: 165 Temperature: 0.950000 Total energy: -577.750243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.750243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.099081 (E_RNA) where: Base-Base interactions energy: -419.896 where: short stacking energy: -162.890 Base-Backbone interact. energy: -0.002 local terms energy: -158.201167 where: bonds (distance) C4'-P energy: -27.390 bonds (distance) P-C4' energy: -31.332 flat angles C4'-P-C4' energy: -29.785 flat angles P-C4'-P energy: -19.102 tors. eta vs tors. theta energy: -50.593 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: 9 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -573.397770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.397770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.027287 (E_RNA) where: Base-Base interactions energy: -409.087 where: short stacking energy: -161.319 Base-Backbone interact. energy: -0.027 local terms energy: -164.913728 where: bonds (distance) C4'-P energy: -28.408 bonds (distance) P-C4' energy: -29.525 flat angles C4'-P-C4' energy: -33.837 flat angles P-C4'-P energy: -21.238 tors. eta vs tors. theta energy: -51.906 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -573.128233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.128233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.427586 (E_RNA) where: Base-Base interactions energy: -420.486 where: short stacking energy: -160.447 Base-Backbone interact. energy: -0.001 local terms energy: -152.945812 where: bonds (distance) C4'-P energy: -30.672 bonds (distance) P-C4' energy: -28.478 flat angles C4'-P-C4' energy: -31.932 flat angles P-C4'-P energy: -15.696 tors. eta vs tors. theta energy: -46.168 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -566.033418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.033418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.246342 (E_RNA) where: Base-Base interactions energy: -424.707 where: short stacking energy: -170.559 Base-Backbone interact. energy: -0.002 local terms energy: -141.537823 where: bonds (distance) C4'-P energy: -22.241 bonds (distance) P-C4' energy: -23.155 flat angles C4'-P-C4' energy: -28.618 flat angles P-C4'-P energy: -18.947 tors. eta vs tors. theta energy: -48.576 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: 10 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -557.593924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.593924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.546519 (E_RNA) where: Base-Base interactions energy: -404.602 where: short stacking energy: -158.214 Base-Backbone interact. energy: -0.031 local terms energy: -153.913398 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -27.701 flat angles C4'-P-C4' energy: -28.322 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: -49.363 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -508.022820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.022820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.505372 (E_RNA) where: Base-Base interactions energy: -380.728 where: short stacking energy: -144.020 Base-Backbone interact. energy: -0.947 local terms energy: -126.963844 where: bonds (distance) C4'-P energy: -21.309 bonds (distance) P-C4' energy: -21.387 flat angles C4'-P-C4' energy: -27.688 flat angles P-C4'-P energy: -20.675 tors. eta vs tors. theta energy: -35.906 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -513.449224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.449224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.424870 (E_RNA) where: Base-Base interactions energy: -367.279 where: short stacking energy: -140.397 Base-Backbone interact. energy: 2.596 local terms energy: -149.741613 where: bonds (distance) C4'-P energy: -28.872 bonds (distance) P-C4' energy: -30.680 flat angles C4'-P-C4' energy: -27.453 flat angles P-C4'-P energy: -19.972 tors. eta vs tors. theta energy: -42.764 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -482.234518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.234518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.946615 (E_RNA) where: Base-Base interactions energy: -358.780 where: short stacking energy: -128.666 Base-Backbone interact. energy: 4.643 local terms energy: -132.809492 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -24.128 flat angles C4'-P-C4' energy: -27.096 flat angles P-C4'-P energy: -18.641 tors. eta vs tors. theta energy: -38.452 Dist. restrs. and SS energy: 4.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -452.912888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.912888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.396976 (E_RNA) where: Base-Base interactions energy: -347.257 where: short stacking energy: -127.998 Base-Backbone interact. energy: -1.489 local terms energy: -112.651292 where: bonds (distance) C4'-P energy: -7.729 bonds (distance) P-C4' energy: -29.495 flat angles C4'-P-C4' energy: -20.095 flat angles P-C4'-P energy: -20.337 tors. eta vs tors. theta energy: -34.995 Dist. restrs. and SS energy: 8.484 (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: 2 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -586.141596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.141596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.731814 (E_RNA) where: Base-Base interactions energy: -425.546 where: short stacking energy: -165.899 Base-Backbone interact. energy: -0.005 local terms energy: -161.180631 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -30.098 flat angles C4'-P-C4' energy: -31.543 flat angles P-C4'-P energy: -25.201 tors. eta vs tors. theta energy: -50.199 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: 2, replica: 5 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -580.610367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.610367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.787802 (E_RNA) where: Base-Base interactions energy: -423.799 where: short stacking energy: -161.784 Base-Backbone interact. energy: -0.005 local terms energy: -157.838801 where: bonds (distance) C4'-P energy: -27.887 bonds (distance) P-C4' energy: -24.884 flat angles C4'-P-C4' energy: -28.431 flat angles P-C4'-P energy: -25.933 tors. eta vs tors. theta energy: -50.705 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.856 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -571.835234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.835234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.142504 (E_RNA) where: Base-Base interactions energy: -416.474 where: short stacking energy: -155.239 Base-Backbone interact. energy: -0.043 local terms energy: -156.528861 where: bonds (distance) C4'-P energy: -30.151 bonds (distance) P-C4' energy: -24.207 flat angles C4'-P-C4' energy: -27.839 flat angles P-C4'-P energy: -25.917 tors. eta vs tors. theta energy: -48.414 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.903 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -568.454409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.454409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.160303 (E_RNA) where: Base-Base interactions energy: -414.725 where: short stacking energy: -158.265 Base-Backbone interact. energy: -0.003 local terms energy: -154.432171 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -29.848 flat angles P-C4'-P energy: -21.095 tors. eta vs tors. theta energy: -50.242 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -570.900567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.900567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.017893 (E_RNA) where: Base-Base interactions energy: -423.144 where: short stacking energy: -159.340 Base-Backbone interact. energy: -0.214 local terms energy: -147.696975 where: bonds (distance) C4'-P energy: -20.340 bonds (distance) P-C4' energy: -22.204 flat angles C4'-P-C4' energy: -27.548 flat angles P-C4'-P energy: -25.388 tors. eta vs tors. theta energy: -52.217 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -558.045022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.045022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.411476 (E_RNA) where: Base-Base interactions energy: -414.664 where: short stacking energy: -161.676 Base-Backbone interact. energy: -0.002 local terms energy: -143.744860 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -19.267 flat angles C4'-P-C4' energy: -29.619 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -48.590 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: 166 Temperature: 1.200000 Total energy: -515.015164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.015164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.523730 (E_RNA) where: Base-Base interactions energy: -380.395 where: short stacking energy: -136.854 Base-Backbone interact. energy: 3.576 local terms energy: -138.704562 where: bonds (distance) C4'-P energy: -21.501 bonds (distance) P-C4' energy: -28.217 flat angles C4'-P-C4' energy: -29.492 flat angles P-C4'-P energy: -18.592 tors. eta vs tors. theta energy: -40.903 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: 8, replica: 8 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -505.012746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.012746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.895093 (E_RNA) where: Base-Base interactions energy: -367.704 where: short stacking energy: -135.660 Base-Backbone interact. energy: -0.112 local terms energy: -140.079098 where: bonds (distance) C4'-P energy: -27.966 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -31.860 flat angles P-C4'-P energy: -17.524 tors. eta vs tors. theta energy: -37.999 Dist. restrs. and SS energy: 2.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -477.438462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.438462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.135916 (E_RNA) where: Base-Base interactions energy: -359.692 where: short stacking energy: -126.983 Base-Backbone interact. energy: 2.181 local terms energy: -121.625112 where: bonds (distance) C4'-P energy: -24.700 bonds (distance) P-C4' energy: -17.574 flat angles C4'-P-C4' energy: -26.794 flat angles P-C4'-P energy: -16.030 tors. eta vs tors. theta energy: -36.528 Dist. restrs. and SS energy: 1.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -497.520865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.520865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.439692 (E_RNA) where: Base-Base interactions energy: -370.013 where: short stacking energy: -136.061 Base-Backbone interact. energy: -0.793 local terms energy: -127.633042 where: bonds (distance) C4'-P energy: -15.509 bonds (distance) P-C4' energy: -27.566 flat angles C4'-P-C4' energy: -24.847 flat angles P-C4'-P energy: -19.669 tors. eta vs tors. theta energy: -40.042 Dist. restrs. and SS energy: 0.919 (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: 2 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -599.084580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.084580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.466008 (E_RNA) where: Base-Base interactions energy: -436.753 where: short stacking energy: -169.298 Base-Backbone interact. energy: -0.004 local terms energy: -162.709008 where: bonds (distance) C4'-P energy: -21.326 bonds (distance) P-C4' energy: -32.816 flat angles C4'-P-C4' energy: -32.324 flat angles P-C4'-P energy: -25.970 tors. eta vs tors. theta energy: -50.273 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: 2, replica: 9 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -578.780129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.780129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.756151 (E_RNA) where: Base-Base interactions energy: -421.787 where: short stacking energy: -159.314 Base-Backbone interact. energy: 0.636 local terms energy: -158.605082 where: bonds (distance) C4'-P energy: -26.721 bonds (distance) P-C4' energy: -27.571 flat angles C4'-P-C4' energy: -31.329 flat angles P-C4'-P energy: -21.545 tors. eta vs tors. theta energy: -51.439 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -576.663267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.663267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.315312 (E_RNA) where: Base-Base interactions energy: -419.960 where: short stacking energy: -159.482 Base-Backbone interact. energy: -0.161 local terms energy: -157.704142 where: bonds (distance) C4'-P energy: -29.750 bonds (distance) P-C4' energy: -28.327 flat angles C4'-P-C4' energy: -25.326 flat angles P-C4'-P energy: -23.717 tors. eta vs tors. theta energy: -50.583 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.509 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -563.052238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.052238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.504911 (E_RNA) where: Base-Base interactions energy: -417.991 where: short stacking energy: -158.776 Base-Backbone interact. energy: -0.194 local terms energy: -146.003848 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -26.256 flat angles C4'-P-C4' energy: -25.319 flat angles P-C4'-P energy: -18.224 tors. eta vs tors. theta energy: -51.513 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.684 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -566.558900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.558900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.301219 (E_RNA) where: Base-Base interactions energy: -412.194 where: short stacking energy: -156.589 Base-Backbone interact. energy: -0.017 local terms energy: -156.226302 where: bonds (distance) C4'-P energy: -20.564 bonds (distance) P-C4' energy: -27.871 flat angles C4'-P-C4' energy: -34.364 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -50.031 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.136 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -552.253764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.253764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.353019 (E_RNA) where: Base-Base interactions energy: -410.617 where: short stacking energy: -158.988 Base-Backbone interact. energy: -0.001 local terms energy: -141.735296 where: bonds (distance) C4'-P energy: -28.069 bonds (distance) P-C4' energy: -18.309 flat angles C4'-P-C4' energy: -27.860 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -45.467 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: 7, replica: 6 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -516.081345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.081345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.364310 (E_RNA) where: Base-Base interactions energy: -381.746 where: short stacking energy: -136.150 Base-Backbone interact. energy: -0.083 local terms energy: -136.535397 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -23.041 flat angles C4'-P-C4' energy: -25.942 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -41.617 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: 8 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -509.872601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.872601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.639553 (E_RNA) where: Base-Base interactions energy: -377.182 where: short stacking energy: -140.188 Base-Backbone interact. energy: 1.429 local terms energy: -134.886654 where: bonds (distance) C4'-P energy: -19.384 bonds (distance) P-C4' energy: -26.134 flat angles C4'-P-C4' energy: -29.125 flat angles P-C4'-P energy: -21.574 tors. eta vs tors. theta energy: -38.668 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: 9, replica: 7 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -469.760867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.760867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.845245 (E_RNA) where: Base-Base interactions energy: -343.380 where: short stacking energy: -123.393 Base-Backbone interact. energy: 0.900 local terms energy: -130.365361 where: bonds (distance) C4'-P energy: -21.889 bonds (distance) P-C4' energy: -24.973 flat angles C4'-P-C4' energy: -28.977 flat angles P-C4'-P energy: -16.600 tors. eta vs tors. theta energy: -37.926 Dist. restrs. and SS energy: 3.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -472.189991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.189991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.579870 (E_RNA) where: Base-Base interactions energy: -354.947 where: short stacking energy: -130.689 Base-Backbone interact. energy: -0.397 local terms energy: -120.235483 where: bonds (distance) C4'-P energy: -26.617 bonds (distance) P-C4' energy: -17.263 flat angles C4'-P-C4' energy: -23.093 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -34.067 Dist. restrs. and SS energy: 3.390 (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: 2 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -594.419920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.419920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.557119 (E_RNA) where: Base-Base interactions energy: -424.778 where: short stacking energy: -164.133 Base-Backbone interact. energy: -0.000 local terms energy: -169.779123 where: bonds (distance) C4'-P energy: -31.214 bonds (distance) P-C4' energy: -32.256 flat angles C4'-P-C4' energy: -30.762 flat angles P-C4'-P energy: -25.601 tors. eta vs tors. theta energy: -49.945 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: 9 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -585.600788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.600788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.884413 (E_RNA) where: Base-Base interactions energy: -427.671 where: short stacking energy: -166.716 Base-Backbone interact. energy: -0.005 local terms energy: -158.209012 where: bonds (distance) C4'-P energy: -25.764 bonds (distance) P-C4' energy: -29.261 flat angles C4'-P-C4' energy: -31.805 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: -48.903 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: 4 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -572.827793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.827793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.117748 (E_RNA) where: Base-Base interactions energy: -418.456 where: short stacking energy: -159.209 Base-Backbone interact. energy: -0.017 local terms energy: -154.692564 where: bonds (distance) C4'-P energy: -28.365 bonds (distance) P-C4' energy: -25.285 flat angles C4'-P-C4' energy: -27.262 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -51.273 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -579.483186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.483186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.860177 (E_RNA) where: Base-Base interactions energy: -423.615 where: short stacking energy: -166.724 Base-Backbone interact. energy: -0.000 local terms energy: -156.244482 where: bonds (distance) C4'-P energy: -27.775 bonds (distance) P-C4' energy: -25.773 flat angles C4'-P-C4' energy: -30.442 flat angles P-C4'-P energy: -23.382 tors. eta vs tors. theta energy: -48.872 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -575.103151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.103151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.483056 (E_RNA) where: Base-Base interactions energy: -418.110 where: short stacking energy: -163.560 Base-Backbone interact. energy: -0.001 local terms energy: -157.371890 where: bonds (distance) C4'-P energy: -29.626 bonds (distance) P-C4' energy: -24.238 flat angles C4'-P-C4' energy: -30.754 flat angles P-C4'-P energy: -24.754 tors. eta vs tors. theta energy: -48.000 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -546.228197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.228197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.404955 (E_RNA) where: Base-Base interactions energy: -412.326 where: short stacking energy: -158.219 Base-Backbone interact. energy: -0.003 local terms energy: -134.075009 where: bonds (distance) C4'-P energy: -20.542 bonds (distance) P-C4' energy: -24.936 flat angles C4'-P-C4' energy: -22.976 flat angles P-C4'-P energy: -19.068 tors. eta vs tors. theta energy: -46.552 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: 8 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -507.641196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.641196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.065490 (E_RNA) where: Base-Base interactions energy: -375.667 where: short stacking energy: -137.169 Base-Backbone interact. energy: 0.529 local terms energy: -135.174486 where: bonds (distance) C4'-P energy: -17.629 bonds (distance) P-C4' energy: -28.236 flat angles C4'-P-C4' energy: -25.816 flat angles P-C4'-P energy: -25.076 tors. eta vs tors. theta energy: -38.418 Dist. restrs. and SS energy: 2.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -506.245578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.245578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.907824 (E_RNA) where: Base-Base interactions energy: -368.891 where: short stacking energy: -135.027 Base-Backbone interact. energy: 1.896 local terms energy: -139.913002 where: bonds (distance) C4'-P energy: -29.505 bonds (distance) P-C4' energy: -24.754 flat angles C4'-P-C4' energy: -21.156 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: -40.997 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -488.983932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.983932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.124437 (E_RNA) where: Base-Base interactions energy: -361.816 where: short stacking energy: -137.485 Base-Backbone interact. energy: 5.208 local terms energy: -133.516425 where: bonds (distance) C4'-P energy: -30.917 bonds (distance) P-C4' energy: -22.428 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -12.851 tors. eta vs tors. theta energy: -35.922 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -470.660529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.660529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.431693 (E_RNA) where: Base-Base interactions energy: -359.575 where: short stacking energy: -130.417 Base-Backbone interact. energy: -0.386 local terms energy: -111.471405 where: bonds (distance) C4'-P energy: -20.402 bonds (distance) P-C4' energy: -22.002 flat angles C4'-P-C4' energy: -19.096 flat angles P-C4'-P energy: -13.304 tors. eta vs tors. theta energy: -36.668 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -595.414324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.414324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.751599 (E_RNA) where: Base-Base interactions energy: -429.172 where: short stacking energy: -169.501 Base-Backbone interact. energy: -0.013 local terms energy: -166.566739 where: bonds (distance) C4'-P energy: -31.894 bonds (distance) P-C4' energy: -28.294 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -24.834 tors. eta vs tors. theta energy: -50.191 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -586.392040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.392040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.793517 (E_RNA) where: Base-Base interactions energy: -419.394 where: short stacking energy: -163.180 Base-Backbone interact. energy: -0.001 local terms energy: -167.398280 where: bonds (distance) C4'-P energy: -30.329 bonds (distance) P-C4' energy: -28.885 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -23.996 tors. eta vs tors. theta energy: -52.692 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -579.886999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.886999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.283099 (E_RNA) where: Base-Base interactions energy: -409.939 where: short stacking energy: -158.120 Base-Backbone interact. energy: -0.008 local terms energy: -170.644477 where: bonds (distance) C4'-P energy: -25.136 bonds (distance) P-C4' energy: -33.343 flat angles C4'-P-C4' energy: -33.859 flat angles P-C4'-P energy: -26.788 tors. eta vs tors. theta energy: -51.519 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -577.107043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.107043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.838674 (E_RNA) where: Base-Base interactions energy: -413.491 where: short stacking energy: -160.090 Base-Backbone interact. energy: -0.002 local terms energy: -164.345589 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -35.056 flat angles C4'-P-C4' energy: -32.722 flat angles P-C4'-P energy: -23.793 tors. eta vs tors. theta energy: -49.148 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: 5, replica: 5 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -573.451259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.451259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.676339 (E_RNA) where: Base-Base interactions energy: -416.699 where: short stacking energy: -161.340 Base-Backbone interact. energy: -0.001 local terms energy: -156.976215 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -25.510 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -24.065 tors. eta vs tors. theta energy: -49.748 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -532.206114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.206114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.708826 (E_RNA) where: Base-Base interactions energy: -386.737 where: short stacking energy: -144.293 Base-Backbone interact. energy: -0.656 local terms energy: -145.316257 where: bonds (distance) C4'-P energy: -25.624 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -30.536 flat angles P-C4'-P energy: -17.315 tors. eta vs tors. theta energy: -45.996 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: 7, replica: 8 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -507.251801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.251801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.871247 (E_RNA) where: Base-Base interactions energy: -367.191 where: short stacking energy: -136.160 Base-Backbone interact. energy: 0.619 local terms energy: -144.406406 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -26.770 flat angles C4'-P-C4' energy: -30.082 flat angles P-C4'-P energy: -24.185 tors. eta vs tors. theta energy: -39.337 Dist. restrs. and SS energy: 2.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.108 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -489.792576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.792576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.344323 (E_RNA) where: Base-Base interactions energy: -356.757 where: short stacking energy: -128.539 Base-Backbone interact. energy: -1.600 local terms energy: -131.987417 where: bonds (distance) C4'-P energy: -19.987 bonds (distance) P-C4' energy: -22.671 flat angles C4'-P-C4' energy: -27.663 flat angles P-C4'-P energy: -20.120 tors. eta vs tors. theta energy: -41.546 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -499.143329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.143329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.438912 (E_RNA) where: Base-Base interactions energy: -366.483 where: short stacking energy: -129.161 Base-Backbone interact. energy: 0.809 local terms energy: -135.990828 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -22.405 flat angles C4'-P-C4' energy: -29.443 flat angles P-C4'-P energy: -18.319 tors. eta vs tors. theta energy: -40.550 Dist. restrs. and SS energy: 2.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -458.918902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.918902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.711472 (E_RNA) where: Base-Base interactions energy: -346.311 where: short stacking energy: -127.807 Base-Backbone interact. energy: 0.307 local terms energy: -117.707220 where: bonds (distance) C4'-P energy: -20.228 bonds (distance) P-C4' energy: -17.905 flat angles C4'-P-C4' energy: -25.810 flat angles P-C4'-P energy: -18.893 tors. eta vs tors. theta energy: -34.870 Dist. restrs. and SS energy: 4.793 (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: 170 Temperature: 0.900000 Total energy: -592.718412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.718412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.192105 (E_RNA) where: Base-Base interactions energy: -427.853 where: short stacking energy: -165.624 Base-Backbone interact. energy: 0.224 local terms energy: -165.562517 where: bonds (distance) C4'-P energy: -27.542 bonds (distance) P-C4' energy: -28.852 flat angles C4'-P-C4' energy: -32.566 flat angles P-C4'-P energy: -26.321 tors. eta vs tors. theta energy: -50.282 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -587.726914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.726914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.098652 (E_RNA) where: Base-Base interactions energy: -428.780 where: short stacking energy: -168.589 Base-Backbone interact. energy: -0.041 local terms energy: -159.277217 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -26.777 flat angles C4'-P-C4' energy: -32.394 flat angles P-C4'-P energy: -24.957 tors. eta vs tors. theta energy: -50.157 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -582.603256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.603256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.723837 (E_RNA) where: Base-Base interactions energy: -416.892 where: short stacking energy: -153.160 Base-Backbone interact. energy: -0.001 local terms energy: -165.830772 where: bonds (distance) C4'-P energy: -25.426 bonds (distance) P-C4' energy: -32.682 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -24.996 tors. eta vs tors. theta energy: -50.868 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -581.614534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.614534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.146122 (E_RNA) where: Base-Base interactions energy: -425.465 where: short stacking energy: -165.476 Base-Backbone interact. energy: -0.009 local terms energy: -156.672207 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -23.284 flat angles C4'-P-C4' energy: -33.441 flat angles P-C4'-P energy: -25.337 tors. eta vs tors. theta energy: -49.107 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: 5 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -572.720650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.720650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.881718 (E_RNA) where: Base-Base interactions energy: -417.224 where: short stacking energy: -157.587 Base-Backbone interact. energy: -0.000 local terms energy: -155.657136 where: bonds (distance) C4'-P energy: -24.412 bonds (distance) P-C4' energy: -28.389 flat angles C4'-P-C4' energy: -31.737 flat angles P-C4'-P energy: -20.061 tors. eta vs tors. theta energy: -51.058 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: 3 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -536.848759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.848759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.607505 (E_RNA) where: Base-Base interactions energy: -403.937 where: short stacking energy: -151.933 Base-Backbone interact. energy: -0.127 local terms energy: -133.543780 where: bonds (distance) C4'-P energy: -18.208 bonds (distance) P-C4' energy: -23.358 flat angles C4'-P-C4' energy: -29.257 flat angles P-C4'-P energy: -19.482 tors. eta vs tors. theta energy: -43.239 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -509.077839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.077839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.620396 (E_RNA) where: Base-Base interactions energy: -378.678 where: short stacking energy: -137.430 Base-Backbone interact. energy: -0.993 local terms energy: -129.948876 where: bonds (distance) C4'-P energy: -21.578 bonds (distance) P-C4' energy: -25.611 flat angles C4'-P-C4' energy: -31.109 flat angles P-C4'-P energy: -13.744 tors. eta vs tors. theta energy: -37.906 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -507.534460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.534460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.553243 (E_RNA) where: Base-Base interactions energy: -372.448 where: short stacking energy: -136.816 Base-Backbone interact. energy: -0.049 local terms energy: -136.056482 where: bonds (distance) C4'-P energy: -19.139 bonds (distance) P-C4' energy: -28.492 flat angles C4'-P-C4' energy: -27.879 flat angles P-C4'-P energy: -18.675 tors. eta vs tors. theta energy: -41.872 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -516.091996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.091996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.703765 (E_RNA) where: Base-Base interactions energy: -380.722 where: short stacking energy: -138.123 Base-Backbone interact. energy: 0.252 local terms energy: -136.233802 where: bonds (distance) C4'-P energy: -27.139 bonds (distance) P-C4' energy: -22.118 flat angles C4'-P-C4' energy: -31.958 flat angles P-C4'-P energy: -15.219 tors. eta vs tors. theta energy: -39.801 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -438.915975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.915975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.179353 (E_RNA) where: Base-Base interactions energy: -335.940 where: short stacking energy: -120.319 Base-Backbone interact. energy: 6.330 local terms energy: -111.569176 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -16.528 flat angles C4'-P-C4' energy: -26.897 flat angles P-C4'-P energy: -14.576 tors. eta vs tors. theta energy: -31.150 Dist. restrs. and SS energy: 2.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -600.698490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.698490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.789953 (E_RNA) where: Base-Base interactions energy: -436.687 where: short stacking energy: -167.130 Base-Backbone interact. energy: -0.002 local terms energy: -164.367670 where: bonds (distance) C4'-P energy: -28.810 bonds (distance) P-C4' energy: -29.397 flat angles C4'-P-C4' energy: -34.042 flat angles P-C4'-P energy: -23.289 tors. eta vs tors. theta energy: -48.830 Dist. restrs. and SS energy: 0.091 (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: 9 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -587.441363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.441363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.660862 (E_RNA) where: Base-Base interactions energy: -424.162 where: short stacking energy: -161.013 Base-Backbone interact. energy: -0.002 local terms energy: -165.975356 where: bonds (distance) C4'-P energy: -25.202 bonds (distance) P-C4' energy: -30.136 flat angles C4'-P-C4' energy: -33.141 flat angles P-C4'-P energy: -26.703 tors. eta vs tors. theta energy: -50.794 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.478 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -580.690676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.690676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.789361 (E_RNA) where: Base-Base interactions energy: -421.287 where: short stacking energy: -159.618 Base-Backbone interact. energy: -0.002 local terms energy: -159.500074 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -25.026 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -26.218 tors. eta vs tors. theta energy: -51.489 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: 4, replica: 5 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -574.046047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.046047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.368066 (E_RNA) where: Base-Base interactions energy: -424.685 where: short stacking energy: -159.735 Base-Backbone interact. energy: -0.001 local terms energy: -149.681122 where: bonds (distance) C4'-P energy: -18.321 bonds (distance) P-C4' energy: -30.145 flat angles C4'-P-C4' energy: -29.638 flat angles P-C4'-P energy: -24.387 tors. eta vs tors. theta energy: -47.190 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -564.989007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.989007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.392441 (E_RNA) where: Base-Base interactions energy: -404.417 where: short stacking energy: -151.972 Base-Backbone interact. energy: -0.043 local terms energy: -160.932466 where: bonds (distance) C4'-P energy: -26.826 bonds (distance) P-C4' energy: -29.171 flat angles C4'-P-C4' energy: -31.929 flat angles P-C4'-P energy: -24.573 tors. eta vs tors. theta energy: -48.433 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -560.841271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.841271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.026106 (E_RNA) where: Base-Base interactions energy: -402.747 where: short stacking energy: -152.923 Base-Backbone interact. energy: -0.000 local terms energy: -158.279120 where: bonds (distance) C4'-P energy: -24.532 bonds (distance) P-C4' energy: -25.699 flat angles C4'-P-C4' energy: -35.361 flat angles P-C4'-P energy: -24.403 tors. eta vs tors. theta energy: -48.285 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -506.206484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.206484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.650065 (E_RNA) where: Base-Base interactions energy: -376.703 where: short stacking energy: -138.178 Base-Backbone interact. energy: -0.201 local terms energy: -131.745762 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -18.402 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -18.233 tors. eta vs tors. theta energy: -38.388 Dist. restrs. and SS energy: 2.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -486.399087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.399087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.961187 (E_RNA) where: Base-Base interactions energy: -365.706 where: short stacking energy: -133.325 Base-Backbone interact. energy: 0.704 local terms energy: -123.958664 where: bonds (distance) C4'-P energy: -24.713 bonds (distance) P-C4' energy: -23.214 flat angles C4'-P-C4' energy: -18.378 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -34.486 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: 6 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -490.791431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.791431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.504357 (E_RNA) where: Base-Base interactions energy: -360.715 where: short stacking energy: -131.205 Base-Backbone interact. energy: -0.168 local terms energy: -132.621127 where: bonds (distance) C4'-P energy: -28.069 bonds (distance) P-C4' energy: -21.428 flat angles C4'-P-C4' energy: -27.899 flat angles P-C4'-P energy: -18.320 tors. eta vs tors. theta energy: -36.905 Dist. restrs. and SS energy: 2.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -438.041892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.041892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.014350 (E_RNA) where: Base-Base interactions energy: -340.654 where: short stacking energy: -119.758 Base-Backbone interact. energy: 1.760 local terms energy: -103.120332 where: bonds (distance) C4'-P energy: -12.536 bonds (distance) P-C4' energy: -24.448 flat angles C4'-P-C4' energy: -23.527 flat angles P-C4'-P energy: -13.823 tors. eta vs tors. theta energy: -28.785 Dist. restrs. and SS energy: 3.972 (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: 9 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -590.497836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.497836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.143829 (E_RNA) where: Base-Base interactions energy: -424.832 where: short stacking energy: -166.013 Base-Backbone interact. energy: -0.167 local terms energy: -166.144773 where: bonds (distance) C4'-P energy: -27.544 bonds (distance) P-C4' energy: -29.634 flat angles C4'-P-C4' energy: -35.757 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -50.250 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -589.206912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.206912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.258900 (E_RNA) where: Base-Base interactions energy: -425.511 where: short stacking energy: -161.615 Base-Backbone interact. energy: -0.124 local terms energy: -163.624323 where: bonds (distance) C4'-P energy: -28.805 bonds (distance) P-C4' energy: -27.275 flat angles C4'-P-C4' energy: -32.075 flat angles P-C4'-P energy: -24.819 tors. eta vs tors. theta energy: -50.650 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: 5 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -582.134612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.134612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.416555 (E_RNA) where: Base-Base interactions energy: -420.646 where: short stacking energy: -159.580 Base-Backbone interact. energy: -0.001 local terms energy: -161.769596 where: bonds (distance) C4'-P energy: -26.397 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -33.241 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -49.678 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -566.614000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.614000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.035445 (E_RNA) where: Base-Base interactions energy: -409.404 where: short stacking energy: -155.813 Base-Backbone interact. energy: -0.068 local terms energy: -157.562892 where: bonds (distance) C4'-P energy: -22.428 bonds (distance) P-C4' energy: -29.116 flat angles C4'-P-C4' energy: -34.000 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: -50.487 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -559.272986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.272986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.410806 (E_RNA) where: Base-Base interactions energy: -412.873 where: short stacking energy: -160.145 Base-Backbone interact. energy: -0.003 local terms energy: -146.534159 where: bonds (distance) C4'-P energy: -24.329 bonds (distance) P-C4' energy: -31.180 flat angles C4'-P-C4' energy: -24.630 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -46.407 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: 172 Temperature: 1.150000 Total energy: -555.861537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.861537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.887628 (E_RNA) where: Base-Base interactions energy: -408.788 where: short stacking energy: -149.441 Base-Backbone interact. energy: -0.004 local terms energy: -148.237873 where: bonds (distance) C4'-P energy: -18.596 bonds (distance) P-C4' energy: -30.842 flat angles C4'-P-C4' energy: -23.818 flat angles P-C4'-P energy: -25.268 tors. eta vs tors. theta energy: -49.714 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -518.406058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.406058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.178426 (E_RNA) where: Base-Base interactions energy: -383.119 where: short stacking energy: -137.794 Base-Backbone interact. energy: -1.442 local terms energy: -134.617423 where: bonds (distance) C4'-P energy: -29.140 bonds (distance) P-C4' energy: -21.830 flat angles C4'-P-C4' energy: -32.132 flat angles P-C4'-P energy: -13.167 tors. eta vs tors. theta energy: -38.349 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -489.923859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.923859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.175634 (E_RNA) where: Base-Base interactions energy: -361.095 where: short stacking energy: -134.653 Base-Backbone interact. energy: -1.034 local terms energy: -132.046653 where: bonds (distance) C4'-P energy: -26.484 bonds (distance) P-C4' energy: -24.914 flat angles C4'-P-C4' energy: -22.911 flat angles P-C4'-P energy: -18.168 tors. eta vs tors. theta energy: -39.570 Dist. restrs. and SS energy: 4.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -491.820785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.820785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.322832 (E_RNA) where: Base-Base interactions energy: -360.805 where: short stacking energy: -129.935 Base-Backbone interact. energy: -0.466 local terms energy: -135.051690 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -28.379 flat angles C4'-P-C4' energy: -25.162 flat angles P-C4'-P energy: -15.664 tors. eta vs tors. theta energy: -40.112 Dist. restrs. and SS energy: 4.502 (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: 7 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -439.742030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.742030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.648944 (E_RNA) where: Base-Base interactions energy: -329.178 where: short stacking energy: -112.591 Base-Backbone interact. energy: -1.572 local terms energy: -111.899024 where: bonds (distance) C4'-P energy: -15.434 bonds (distance) P-C4' energy: -16.654 flat angles C4'-P-C4' energy: -26.100 flat angles P-C4'-P energy: -18.031 tors. eta vs tors. theta energy: -35.680 Dist. restrs. and SS energy: 2.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -600.314044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.314044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.502124 (E_RNA) where: Base-Base interactions energy: -432.834 where: short stacking energy: -164.315 Base-Backbone interact. energy: -0.211 local terms energy: -167.952109 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -32.847 flat angles C4'-P-C4' energy: -33.082 flat angles P-C4'-P energy: -28.205 tors. eta vs tors. theta energy: -52.100 Dist. restrs. and SS energy: 0.188 (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: 5 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -587.884295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.884295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.085313 (E_RNA) where: Base-Base interactions energy: -426.556 where: short stacking energy: -167.268 Base-Backbone interact. energy: -0.123 local terms energy: -161.405801 where: bonds (distance) C4'-P energy: -24.114 bonds (distance) P-C4' energy: -25.649 flat angles C4'-P-C4' energy: -33.245 flat angles P-C4'-P energy: -26.417 tors. eta vs tors. theta energy: -51.981 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -584.274303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.274303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.659833 (E_RNA) where: Base-Base interactions energy: -415.754 where: short stacking energy: -163.997 Base-Backbone interact. energy: -0.000 local terms energy: -168.905609 where: bonds (distance) C4'-P energy: -28.794 bonds (distance) P-C4' energy: -28.614 flat angles C4'-P-C4' energy: -33.942 flat angles P-C4'-P energy: -24.616 tors. eta vs tors. theta energy: -52.940 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: 173 Temperature: 1.050000 Total energy: -569.001547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.001547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.260542 (E_RNA) where: Base-Base interactions energy: -407.219 where: short stacking energy: -157.763 Base-Backbone interact. energy: -0.021 local terms energy: -162.020831 where: bonds (distance) C4'-P energy: -26.306 bonds (distance) P-C4' energy: -27.228 flat angles C4'-P-C4' energy: -34.662 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -50.084 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -568.933785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.933785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.597945 (E_RNA) where: Base-Base interactions energy: -410.824 where: short stacking energy: -159.311 Base-Backbone interact. energy: -0.001 local terms energy: -158.773397 where: bonds (distance) C4'-P energy: -29.709 bonds (distance) P-C4' energy: -29.380 flat angles C4'-P-C4' energy: -30.813 flat angles P-C4'-P energy: -18.061 tors. eta vs tors. theta energy: -50.810 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -510.813725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.813725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.365158 (E_RNA) where: Base-Base interactions energy: -380.492 where: short stacking energy: -138.170 Base-Backbone interact. energy: -0.050 local terms energy: -132.822612 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -24.439 flat angles C4'-P-C4' energy: -25.925 flat angles P-C4'-P energy: -21.763 tors. eta vs tors. theta energy: -37.495 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: 173 Temperature: 1.200000 Total energy: -548.757612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.757612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.963575 (E_RNA) where: Base-Base interactions energy: -402.873 where: short stacking energy: -147.007 Base-Backbone interact. energy: -0.004 local terms energy: -147.132936 where: bonds (distance) C4'-P energy: -20.551 bonds (distance) P-C4' energy: -27.963 flat angles C4'-P-C4' energy: -27.602 flat angles P-C4'-P energy: -21.759 tors. eta vs tors. theta energy: -49.258 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.047 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -490.811577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.811577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.763028 (E_RNA) where: Base-Base interactions energy: -357.691 where: short stacking energy: -130.137 Base-Backbone interact. energy: -0.977 local terms energy: -134.094703 where: bonds (distance) C4'-P energy: -29.790 bonds (distance) P-C4' energy: -20.929 flat angles C4'-P-C4' energy: -26.387 flat angles P-C4'-P energy: -18.938 tors. eta vs tors. theta energy: -38.051 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: 9, replica: 1 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -484.788657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.788657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.489613 (E_RNA) where: Base-Base interactions energy: -362.994 where: short stacking energy: -127.624 Base-Backbone interact. energy: 1.794 local terms energy: -125.289522 where: bonds (distance) C4'-P energy: -13.138 bonds (distance) P-C4' energy: -24.184 flat angles C4'-P-C4' energy: -28.671 flat angles P-C4'-P energy: -22.034 tors. eta vs tors. theta energy: -37.262 Dist. restrs. and SS energy: 1.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -466.900534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.900534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.147748 (E_RNA) where: Base-Base interactions energy: -342.151 where: short stacking energy: -123.193 Base-Backbone interact. energy: -1.150 local terms energy: -135.846657 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -24.954 flat angles C4'-P-C4' energy: -28.382 flat angles P-C4'-P energy: -18.276 tors. eta vs tors. theta energy: -38.978 Dist. restrs. and SS energy: 12.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -597.777978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.777978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.975487 (E_RNA) where: Base-Base interactions energy: -429.656 where: short stacking energy: -171.681 Base-Backbone interact. energy: -0.002 local terms energy: -168.317836 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -29.691 flat angles C4'-P-C4' energy: -33.462 flat angles P-C4'-P energy: -27.488 tors. eta vs tors. theta energy: -51.359 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -585.226285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.226285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.726104 (E_RNA) where: Base-Base interactions energy: -420.833 where: short stacking energy: -159.042 Base-Backbone interact. energy: -0.003 local terms energy: -164.889858 where: bonds (distance) C4'-P energy: -24.121 bonds (distance) P-C4' energy: -33.204 flat angles C4'-P-C4' energy: -33.353 flat angles P-C4'-P energy: -23.249 tors. eta vs tors. theta energy: -50.962 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: 3, replica: 4 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -581.312746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.312746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.696784 (E_RNA) where: Base-Base interactions energy: -423.875 where: short stacking energy: -162.751 Base-Backbone interact. energy: -0.002 local terms energy: -157.819557 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -26.771 flat angles C4'-P-C4' energy: -34.182 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -50.456 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: 2 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -573.259121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.259121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.097155 (E_RNA) where: Base-Base interactions energy: -412.194 where: short stacking energy: -162.766 Base-Backbone interact. energy: -0.001 local terms energy: -161.901953 where: bonds (distance) C4'-P energy: -18.962 bonds (distance) P-C4' energy: -32.388 flat angles C4'-P-C4' energy: -35.627 flat angles P-C4'-P energy: -24.700 tors. eta vs tors. theta energy: -50.224 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: 5, replica: 3 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -566.523140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.523140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.941068 (E_RNA) where: Base-Base interactions energy: -409.550 where: short stacking energy: -163.356 Base-Backbone interact. energy: -0.005 local terms energy: -157.386196 where: bonds (distance) C4'-P energy: -28.060 bonds (distance) P-C4' energy: -24.509 flat angles C4'-P-C4' energy: -34.230 flat angles P-C4'-P energy: -21.826 tors. eta vs tors. theta energy: -48.761 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: 8 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -519.248265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.248265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.438478 (E_RNA) where: Base-Base interactions energy: -384.273 where: short stacking energy: -138.554 Base-Backbone interact. energy: 2.433 local terms energy: -137.598301 where: bonds (distance) C4'-P energy: -25.156 bonds (distance) P-C4' energy: -19.062 flat angles C4'-P-C4' energy: -27.311 flat angles P-C4'-P energy: -24.170 tors. eta vs tors. theta energy: -41.898 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -542.141503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.141503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.826582 (E_RNA) where: Base-Base interactions energy: -402.494 where: short stacking energy: -156.779 Base-Backbone interact. energy: -0.127 local terms energy: -140.638578 where: bonds (distance) C4'-P energy: -19.650 bonds (distance) P-C4' energy: -24.224 flat angles C4'-P-C4' energy: -27.615 flat angles P-C4'-P energy: -21.810 tors. eta vs tors. theta energy: -47.340 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.433 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -492.948074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.948074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.409569 (E_RNA) where: Base-Base interactions energy: -361.091 where: short stacking energy: -135.532 Base-Backbone interact. energy: 1.050 local terms energy: -137.368183 where: bonds (distance) C4'-P energy: -20.340 bonds (distance) P-C4' energy: -23.323 flat angles C4'-P-C4' energy: -29.160 flat angles P-C4'-P energy: -24.717 tors. eta vs tors. theta energy: -39.829 Dist. restrs. and SS energy: 4.461 (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: 174 Temperature: 1.300000 Total energy: -482.274676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.274676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.497643 (E_RNA) where: Base-Base interactions energy: -369.933 where: short stacking energy: -128.233 Base-Backbone interact. energy: 1.334 local terms energy: -115.899129 where: bonds (distance) C4'-P energy: -14.836 bonds (distance) P-C4' energy: -20.000 flat angles C4'-P-C4' energy: -28.839 flat angles P-C4'-P energy: -15.296 tors. eta vs tors. theta energy: -36.928 Dist. restrs. and SS energy: 2.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -470.262084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.262084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.877821 (E_RNA) where: Base-Base interactions energy: -347.726 where: short stacking energy: -113.832 Base-Backbone interact. energy: 0.484 local terms energy: -124.635999 where: bonds (distance) C4'-P energy: -14.505 bonds (distance) P-C4' energy: -29.117 flat angles C4'-P-C4' energy: -26.842 flat angles P-C4'-P energy: -15.931 tors. eta vs tors. theta energy: -38.242 Dist. restrs. and SS energy: 1.616 (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: 175 Temperature: 0.900000 Total energy: -600.841313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.841313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.073097 (E_RNA) where: Base-Base interactions energy: -432.610 where: short stacking energy: -167.154 Base-Backbone interact. energy: -0.005 local terms energy: -168.458052 where: bonds (distance) C4'-P energy: -31.963 bonds (distance) P-C4' energy: -30.847 flat angles C4'-P-C4' energy: -34.185 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -49.971 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -596.645699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.645699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.898098 (E_RNA) where: Base-Base interactions energy: -429.144 where: short stacking energy: -163.129 Base-Backbone interact. energy: -0.002 local terms energy: -167.753018 where: bonds (distance) C4'-P energy: -25.313 bonds (distance) P-C4' energy: -34.983 flat angles C4'-P-C4' energy: -34.517 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -49.196 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: 4 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -585.600120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.600120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.815181 (E_RNA) where: Base-Base interactions energy: -425.874 where: short stacking energy: -163.477 Base-Backbone interact. energy: -0.170 local terms energy: -159.770820 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -29.526 flat angles C4'-P-C4' energy: -33.600 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -49.986 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -570.992049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.992049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.365783 (E_RNA) where: Base-Base interactions energy: -417.978 where: short stacking energy: -168.521 Base-Backbone interact. energy: -0.042 local terms energy: -153.345364 where: bonds (distance) C4'-P energy: -22.190 bonds (distance) P-C4' energy: -26.632 flat angles C4'-P-C4' energy: -30.905 flat angles P-C4'-P energy: -26.331 tors. eta vs tors. theta energy: -47.287 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: 3 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -572.381175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.381175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.792498 (E_RNA) where: Base-Base interactions energy: -421.431 where: short stacking energy: -159.315 Base-Backbone interact. energy: -0.157 local terms energy: -151.204310 where: bonds (distance) C4'-P energy: -21.425 bonds (distance) P-C4' energy: -24.170 flat angles C4'-P-C4' energy: -29.215 flat angles P-C4'-P energy: -27.613 tors. eta vs tors. theta energy: -48.781 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: 10 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -556.574639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.574639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.160933 (E_RNA) where: Base-Base interactions energy: -398.815 where: short stacking energy: -150.482 Base-Backbone interact. energy: -0.000 local terms energy: -159.531117 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -33.034 flat angles C4'-P-C4' energy: -31.124 flat angles P-C4'-P energy: -24.411 tors. eta vs tors. theta energy: -48.197 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.186 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -506.916787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.916787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.137726 (E_RNA) where: Base-Base interactions energy: -382.988 where: short stacking energy: -145.616 Base-Backbone interact. energy: 0.777 local terms energy: -129.927045 where: bonds (distance) C4'-P energy: -26.743 bonds (distance) P-C4' energy: -18.002 flat angles C4'-P-C4' energy: -27.379 flat angles P-C4'-P energy: -18.241 tors. eta vs tors. theta energy: -39.561 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: 8, replica: 6 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -517.810565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.810565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.093993 (E_RNA) where: Base-Base interactions energy: -371.854 where: short stacking energy: -136.600 Base-Backbone interact. energy: -1.023 local terms energy: -145.217095 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -29.372 flat angles C4'-P-C4' energy: -29.546 flat angles P-C4'-P energy: -18.614 tors. eta vs tors. theta energy: -41.132 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -504.598563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.598563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.310039 (E_RNA) where: Base-Base interactions energy: -377.492 where: short stacking energy: -138.048 Base-Backbone interact. energy: -0.898 local terms energy: -127.920137 where: bonds (distance) C4'-P energy: -23.023 bonds (distance) P-C4' energy: -19.196 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -18.009 tors. eta vs tors. theta energy: -38.610 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: 1 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -472.847199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.847199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.206461 (E_RNA) where: Base-Base interactions energy: -349.973 where: short stacking energy: -129.788 Base-Backbone interact. energy: -2.335 local terms energy: -123.898328 where: bonds (distance) C4'-P energy: -22.818 bonds (distance) P-C4' energy: -17.555 flat angles C4'-P-C4' energy: -27.295 flat angles P-C4'-P energy: -17.256 tors. eta vs tors. theta energy: -38.974 Dist. restrs. and SS energy: 3.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -593.908511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.908511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.065439 (E_RNA) where: Base-Base interactions energy: -429.874 where: short stacking energy: -165.048 Base-Backbone interact. energy: -0.013 local terms energy: -164.672885 where: bonds (distance) C4'-P energy: -28.568 bonds (distance) P-C4' energy: -33.278 flat angles C4'-P-C4' energy: -30.985 flat angles P-C4'-P energy: -21.810 tors. eta vs tors. theta energy: -50.031 Dist. restrs. and SS energy: 0.157 (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: 5 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -594.164699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.164699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.568117 (E_RNA) where: Base-Base interactions energy: -431.830 where: short stacking energy: -164.873 Base-Backbone interact. energy: -0.000 local terms energy: -162.738059 where: bonds (distance) C4'-P energy: -19.339 bonds (distance) P-C4' energy: -31.425 flat angles C4'-P-C4' energy: -32.700 flat angles P-C4'-P energy: -29.178 tors. eta vs tors. theta energy: -50.096 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: 2 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -581.147549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.147549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.329892 (E_RNA) where: Base-Base interactions energy: -418.574 where: short stacking energy: -156.372 Base-Backbone interact. energy: -0.674 local terms energy: -162.081790 where: bonds (distance) C4'-P energy: -27.950 bonds (distance) P-C4' energy: -27.724 flat angles C4'-P-C4' energy: -30.387 flat angles P-C4'-P energy: -23.138 tors. eta vs tors. theta energy: -52.884 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -570.317696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.317696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.532305 (E_RNA) where: Base-Base interactions energy: -414.648 where: short stacking energy: -160.572 Base-Backbone interact. energy: -0.072 local terms energy: -155.811510 where: bonds (distance) C4'-P energy: -23.512 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -32.670 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: -49.852 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -555.361761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.361761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.893037 (E_RNA) where: Base-Base interactions energy: -399.888 where: short stacking energy: -154.463 Base-Backbone interact. energy: -0.588 local terms energy: -155.892532 where: bonds (distance) C4'-P energy: -24.916 bonds (distance) P-C4' energy: -30.572 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -19.915 tors. eta vs tors. theta energy: -49.392 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.475 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -559.676203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.676203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.125123 (E_RNA) where: Base-Base interactions energy: -416.397 where: short stacking energy: -159.054 Base-Backbone interact. energy: -0.008 local terms energy: -143.720178 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -27.484 flat angles C4'-P-C4' energy: -25.085 flat angles P-C4'-P energy: -23.337 tors. eta vs tors. theta energy: -44.390 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: 7, replica: 6 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -520.768635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.768635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.267044 (E_RNA) where: Base-Base interactions energy: -388.248 where: short stacking energy: -142.829 Base-Backbone interact. energy: 1.673 local terms energy: -135.691881 where: bonds (distance) C4'-P energy: -25.685 bonds (distance) P-C4' energy: -20.114 flat angles C4'-P-C4' energy: -26.980 flat angles P-C4'-P energy: -22.654 tors. eta vs tors. theta energy: -40.259 Dist. restrs. and SS energy: 1.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -493.054517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.054517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.906758 (E_RNA) where: Base-Base interactions energy: -367.493 where: short stacking energy: -133.581 Base-Backbone interact. energy: -0.515 local terms energy: -125.898708 where: bonds (distance) C4'-P energy: -19.838 bonds (distance) P-C4' energy: -21.516 flat angles C4'-P-C4' energy: -28.045 flat angles P-C4'-P energy: -18.047 tors. eta vs tors. theta energy: -38.452 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -482.741900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.741900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.030073 (E_RNA) where: Base-Base interactions energy: -350.684 where: short stacking energy: -125.930 Base-Backbone interact. energy: -0.916 local terms energy: -133.429974 where: bonds (distance) C4'-P energy: -25.197 bonds (distance) P-C4' energy: -27.307 flat angles C4'-P-C4' energy: -22.773 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: -37.166 Dist. restrs. and SS energy: 2.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -474.098984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.098984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.612539 (E_RNA) where: Base-Base interactions energy: -364.397 where: short stacking energy: -127.674 Base-Backbone interact. energy: 1.556 local terms energy: -112.771834 where: bonds (distance) C4'-P energy: -17.826 bonds (distance) P-C4' energy: -25.104 flat angles C4'-P-C4' energy: -22.711 flat angles P-C4'-P energy: -15.075 tors. eta vs tors. theta energy: -32.056 Dist. restrs. and SS energy: 1.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -589.463533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.463533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.902908 (E_RNA) where: Base-Base interactions energy: -427.739 where: short stacking energy: -163.148 Base-Backbone interact. energy: 0.192 local terms energy: -162.356602 where: bonds (distance) C4'-P energy: -28.503 bonds (distance) P-C4' energy: -24.515 flat angles C4'-P-C4' energy: -35.189 flat angles P-C4'-P energy: -25.102 tors. eta vs tors. theta energy: -49.048 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -591.382774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.382774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.079643 (E_RNA) where: Base-Base interactions energy: -429.192 where: short stacking energy: -163.979 Base-Backbone interact. energy: -0.002 local terms energy: -162.885862 where: bonds (distance) C4'-P energy: -31.542 bonds (distance) P-C4' energy: -22.404 flat angles C4'-P-C4' energy: -34.862 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -51.168 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -578.649847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.649847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.957193 (E_RNA) where: Base-Base interactions energy: -420.765 where: short stacking energy: -164.816 Base-Backbone interact. energy: -0.004 local terms energy: -158.188288 where: bonds (distance) C4'-P energy: -28.461 bonds (distance) P-C4' energy: -26.034 flat angles C4'-P-C4' energy: -34.376 flat angles P-C4'-P energy: -23.225 tors. eta vs tors. theta energy: -46.093 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: 177 Temperature: 1.050000 Total energy: -580.221096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.221096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.122936 (E_RNA) where: Base-Base interactions energy: -417.881 where: short stacking energy: -161.786 Base-Backbone interact. energy: 1.047 local terms energy: -164.289480 where: bonds (distance) C4'-P energy: -27.666 bonds (distance) P-C4' energy: -30.136 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -26.797 tors. eta vs tors. theta energy: -48.765 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -573.902969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.902969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.131815 (E_RNA) where: Base-Base interactions energy: -415.558 where: short stacking energy: -156.570 Base-Backbone interact. energy: -0.018 local terms energy: -158.579347 where: bonds (distance) C4'-P energy: -27.529 bonds (distance) P-C4' energy: -25.642 flat angles C4'-P-C4' energy: -35.016 flat angles P-C4'-P energy: -20.460 tors. eta vs tors. theta energy: -49.932 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -551.858098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.858098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.187833 (E_RNA) where: Base-Base interactions energy: -400.113 where: short stacking energy: -158.989 Base-Backbone interact. energy: -0.004 local terms energy: -152.071144 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -29.689 flat angles C4'-P-C4' energy: -27.346 flat angles P-C4'-P energy: -21.320 tors. eta vs tors. theta energy: -49.863 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -502.151284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.151284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.636241 (E_RNA) where: Base-Base interactions energy: -361.184 where: short stacking energy: -135.652 Base-Backbone interact. energy: -0.783 local terms energy: -142.669685 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -25.560 flat angles C4'-P-C4' energy: -29.921 flat angles P-C4'-P energy: -19.048 tors. eta vs tors. theta energy: -40.589 Dist. restrs. and SS energy: 2.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -499.397588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.397588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.371949 (E_RNA) where: Base-Base interactions energy: -369.852 where: short stacking energy: -133.491 Base-Backbone interact. energy: 2.182 local terms energy: -135.702597 where: bonds (distance) C4'-P energy: -26.662 bonds (distance) P-C4' energy: -29.516 flat angles C4'-P-C4' energy: -29.394 flat angles P-C4'-P energy: -12.395 tors. eta vs tors. theta energy: -37.736 Dist. restrs. and SS energy: 3.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -502.640382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.640382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.507152 (E_RNA) where: Base-Base interactions energy: -382.755 where: short stacking energy: -144.930 Base-Backbone interact. energy: -1.241 local terms energy: -119.511057 where: bonds (distance) C4'-P energy: -13.575 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -24.129 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -35.638 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -475.620561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.620561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.949136 (E_RNA) where: Base-Base interactions energy: -348.780 where: short stacking energy: -121.789 Base-Backbone interact. energy: 1.984 local terms energy: -130.152539 where: bonds (distance) C4'-P energy: -29.028 bonds (distance) P-C4' energy: -19.335 flat angles C4'-P-C4' energy: -23.928 flat angles P-C4'-P energy: -21.102 tors. eta vs tors. theta energy: -36.760 Dist. restrs. and SS energy: 1.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -596.311355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.311355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.394124 (E_RNA) where: Base-Base interactions energy: -430.331 where: short stacking energy: -162.461 Base-Backbone interact. energy: -0.576 local terms energy: -165.487463 where: bonds (distance) C4'-P energy: -23.791 bonds (distance) P-C4' energy: -29.970 flat angles C4'-P-C4' energy: -34.985 flat angles P-C4'-P energy: -26.362 tors. eta vs tors. theta energy: -50.380 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: 9 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -584.164899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.164899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.396923 (E_RNA) where: Base-Base interactions energy: -421.411 where: short stacking energy: -163.666 Base-Backbone interact. energy: -0.001 local terms energy: -162.984988 where: bonds (distance) C4'-P energy: -24.116 bonds (distance) P-C4' energy: -28.613 flat angles C4'-P-C4' energy: -33.347 flat angles P-C4'-P energy: -28.015 tors. eta vs tors. theta energy: -48.894 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: 4 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -580.220005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.220005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.628358 (E_RNA) where: Base-Base interactions energy: -420.923 where: short stacking energy: -162.786 Base-Backbone interact. energy: -0.025 local terms energy: -159.679698 where: bonds (distance) C4'-P energy: -29.233 bonds (distance) P-C4' energy: -26.803 flat angles C4'-P-C4' energy: -30.195 flat angles P-C4'-P energy: -23.062 tors. eta vs tors. theta energy: -50.387 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -579.752184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.752184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.032314 (E_RNA) where: Base-Base interactions energy: -420.289 where: short stacking energy: -158.694 Base-Backbone interact. energy: -0.005 local terms energy: -159.738083 where: bonds (distance) C4'-P energy: -28.876 bonds (distance) P-C4' energy: -30.202 flat angles C4'-P-C4' energy: -31.087 flat angles P-C4'-P energy: -20.435 tors. eta vs tors. theta energy: -49.138 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -572.319575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.319575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.760980 (E_RNA) where: Base-Base interactions energy: -419.185 where: short stacking energy: -161.036 Base-Backbone interact. energy: -0.038 local terms energy: -153.601619 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -32.091 flat angles C4'-P-C4' energy: -25.353 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: -48.083 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -557.836958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.836958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.000568 (E_RNA) where: Base-Base interactions energy: -409.255 where: short stacking energy: -152.073 Base-Backbone interact. energy: 1.014 local terms energy: -150.345379 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -28.043 flat angles C4'-P-C4' energy: -28.729 flat angles P-C4'-P energy: -19.474 tors. eta vs tors. theta energy: -51.300 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.587 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -495.514938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.514938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.612723 (E_RNA) where: Base-Base interactions energy: -380.570 where: short stacking energy: -142.769 Base-Backbone interact. energy: -0.553 local terms energy: -118.490309 where: bonds (distance) C4'-P energy: -18.714 bonds (distance) P-C4' energy: -15.111 flat angles C4'-P-C4' energy: -27.044 flat angles P-C4'-P energy: -20.324 tors. eta vs tors. theta energy: -37.296 Dist. restrs. and SS energy: 4.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -487.763391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.763391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.741943 (E_RNA) where: Base-Base interactions energy: -366.042 where: short stacking energy: -138.969 Base-Backbone interact. energy: 1.077 local terms energy: -129.777127 where: bonds (distance) C4'-P energy: -21.181 bonds (distance) P-C4' energy: -23.672 flat angles C4'-P-C4' energy: -29.588 flat angles P-C4'-P energy: -14.623 tors. eta vs tors. theta energy: -40.712 Dist. restrs. and SS energy: 6.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -488.712004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.712004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.736176 (E_RNA) where: Base-Base interactions energy: -358.631 where: short stacking energy: -125.617 Base-Backbone interact. energy: 1.184 local terms energy: -135.288844 where: bonds (distance) C4'-P energy: -28.756 bonds (distance) P-C4' energy: -24.708 flat angles C4'-P-C4' energy: -24.782 flat angles P-C4'-P energy: -18.605 tors. eta vs tors. theta energy: -38.438 Dist. restrs. and SS energy: 4.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -473.239092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.239092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.219986 (E_RNA) where: Base-Base interactions energy: -354.822 where: short stacking energy: -133.269 Base-Backbone interact. energy: 0.347 local terms energy: -127.745353 where: bonds (distance) C4'-P energy: -14.937 bonds (distance) P-C4' energy: -26.317 flat angles C4'-P-C4' energy: -29.015 flat angles P-C4'-P energy: -20.809 tors. eta vs tors. theta energy: -36.668 Dist. restrs. and SS energy: 8.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -596.593145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.593145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.836661 (E_RNA) where: Base-Base interactions energy: -432.605 where: short stacking energy: -173.548 Base-Backbone interact. energy: -0.000 local terms energy: -164.231301 where: bonds (distance) C4'-P energy: -30.504 bonds (distance) P-C4' energy: -22.967 flat angles C4'-P-C4' energy: -31.212 flat angles P-C4'-P energy: -28.701 tors. eta vs tors. theta energy: -50.846 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -585.815916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.815916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.077644 (E_RNA) where: Base-Base interactions energy: -420.888 where: short stacking energy: -160.512 Base-Backbone interact. energy: -0.004 local terms energy: -165.185663 where: bonds (distance) C4'-P energy: -26.584 bonds (distance) P-C4' energy: -31.100 flat angles C4'-P-C4' energy: -33.215 flat angles P-C4'-P energy: -23.131 tors. eta vs tors. theta energy: -51.156 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: 4 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -587.471620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.471620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.575023 (E_RNA) where: Base-Base interactions energy: -433.422 where: short stacking energy: -165.621 Base-Backbone interact. energy: -0.001 local terms energy: -154.152625 where: bonds (distance) C4'-P energy: -29.866 bonds (distance) P-C4' energy: -19.872 flat angles C4'-P-C4' energy: -32.453 flat angles P-C4'-P energy: -24.432 tors. eta vs tors. theta energy: -47.530 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -584.460126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.460126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.137932 (E_RNA) where: Base-Base interactions energy: -419.632 where: short stacking energy: -167.619 Base-Backbone interact. energy: -0.025 local terms energy: -165.532954 where: bonds (distance) C4'-P energy: -25.468 bonds (distance) P-C4' energy: -27.150 flat angles C4'-P-C4' energy: -34.197 flat angles P-C4'-P energy: -25.141 tors. eta vs tors. theta energy: -53.577 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -559.855970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.855970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.190540 (E_RNA) where: Base-Base interactions energy: -409.634 where: short stacking energy: -157.567 Base-Backbone interact. energy: -0.412 local terms energy: -150.143622 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -27.349 flat angles C4'-P-C4' energy: -29.997 flat angles P-C4'-P energy: -19.352 tors. eta vs tors. theta energy: -47.932 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -558.411438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.411438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.798198 (E_RNA) where: Base-Base interactions energy: -404.949 where: short stacking energy: -153.957 Base-Backbone interact. energy: -0.002 local terms energy: -155.429031 where: bonds (distance) C4'-P energy: -24.155 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -33.235 flat angles P-C4'-P energy: -22.520 tors. eta vs tors. theta energy: -51.368 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.582 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -499.550280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.550280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.444190 (E_RNA) where: Base-Base interactions energy: -374.213 where: short stacking energy: -132.542 Base-Backbone interact. energy: -0.237 local terms energy: -125.994286 where: bonds (distance) C4'-P energy: -20.669 bonds (distance) P-C4' energy: -23.530 flat angles C4'-P-C4' energy: -28.306 flat angles P-C4'-P energy: -17.249 tors. eta vs tors. theta energy: -36.240 Dist. restrs. and SS energy: 0.894 (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: 8 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -494.294987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.294987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.277813 (E_RNA) where: Base-Base interactions energy: -371.149 where: short stacking energy: -137.269 Base-Backbone interact. energy: 0.400 local terms energy: -124.529478 where: bonds (distance) C4'-P energy: -18.140 bonds (distance) P-C4' energy: -22.846 flat angles C4'-P-C4' energy: -27.371 flat angles P-C4'-P energy: -22.363 tors. eta vs tors. theta energy: -33.809 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: 179 Temperature: 1.300000 Total energy: -495.712827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.712827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.887032 (E_RNA) where: Base-Base interactions energy: -362.041 where: short stacking energy: -127.350 Base-Backbone interact. energy: 1.361 local terms energy: -140.207070 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -22.539 flat angles C4'-P-C4' energy: -26.643 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -41.622 Dist. restrs. and SS energy: 5.174 (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: 7 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -483.518361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.518361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.963996 (E_RNA) where: Base-Base interactions energy: -353.397 where: short stacking energy: -126.207 Base-Backbone interact. energy: -0.875 local terms energy: -133.691121 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -20.218 flat angles C4'-P-C4' energy: -29.713 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: -39.485 Dist. restrs. and SS energy: 4.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -598.824230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.824230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.928333 (E_RNA) where: Base-Base interactions energy: -425.585 where: short stacking energy: -167.730 Base-Backbone interact. energy: -0.002 local terms energy: -173.340794 where: bonds (distance) C4'-P energy: -30.748 bonds (distance) P-C4' energy: -30.637 flat angles C4'-P-C4' energy: -35.550 flat angles P-C4'-P energy: -24.175 tors. eta vs tors. theta energy: -52.230 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: 2 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -582.120201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.120201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.613922 (E_RNA) where: Base-Base interactions energy: -427.950 where: short stacking energy: -169.288 Base-Backbone interact. energy: -0.177 local terms energy: -154.486982 where: bonds (distance) C4'-P energy: -21.733 bonds (distance) P-C4' energy: -27.294 flat angles C4'-P-C4' energy: -30.402 flat angles P-C4'-P energy: -25.350 tors. eta vs tors. theta energy: -49.708 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: 4 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -579.529766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.529766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.826105 (E_RNA) where: Base-Base interactions energy: -429.634 where: short stacking energy: -167.690 Base-Backbone interact. energy: -0.004 local terms energy: -150.508843 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -21.444 flat angles C4'-P-C4' energy: -27.571 flat angles P-C4'-P energy: -25.234 tors. eta vs tors. theta energy: -51.408 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -579.503054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.503054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.825494 (E_RNA) where: Base-Base interactions energy: -412.762 where: short stacking energy: -161.614 Base-Backbone interact. energy: -0.156 local terms energy: -167.907237 where: bonds (distance) C4'-P energy: -31.878 bonds (distance) P-C4' energy: -28.709 flat angles C4'-P-C4' energy: -30.875 flat angles P-C4'-P energy: -26.998 tors. eta vs tors. theta energy: -49.447 Dist. restrs. and SS energy: 1.322 (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: 10 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -568.396683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.396683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.794401 (E_RNA) where: Base-Base interactions energy: -405.030 where: short stacking energy: -155.853 Base-Backbone interact. energy: -0.005 local terms energy: -164.224478 where: bonds (distance) C4'-P energy: -28.872 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -35.300 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: -49.648 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.465 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -567.695002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.695002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.063885 (E_RNA) where: Base-Base interactions energy: -413.615 where: short stacking energy: -158.655 Base-Backbone interact. energy: -0.003 local terms energy: -154.445489 where: bonds (distance) C4'-P energy: -28.428 bonds (distance) P-C4' energy: -24.093 flat angles C4'-P-C4' energy: -28.703 flat angles P-C4'-P energy: -24.229 tors. eta vs tors. theta energy: -48.992 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -501.775796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.775796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.429495 (E_RNA) where: Base-Base interactions energy: -371.638 where: short stacking energy: -138.914 Base-Backbone interact. energy: -0.028 local terms energy: -132.911339 where: bonds (distance) C4'-P energy: -21.981 bonds (distance) P-C4' energy: -26.332 flat angles C4'-P-C4' energy: -28.596 flat angles P-C4'-P energy: -19.558 tors. eta vs tors. theta energy: -36.445 Dist. restrs. and SS energy: 2.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -487.121126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.121126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.616554 (E_RNA) where: Base-Base interactions energy: -362.092 where: short stacking energy: -133.185 Base-Backbone interact. energy: -0.719 local terms energy: -125.805597 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -25.506 flat angles C4'-P-C4' energy: -30.118 flat angles P-C4'-P energy: -7.966 tors. eta vs tors. theta energy: -37.654 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: 9, replica: 7 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -488.043035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.043035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.939822 (E_RNA) where: Base-Base interactions energy: -377.141 where: short stacking energy: -139.756 Base-Backbone interact. energy: -0.954 local terms energy: -110.844961 where: bonds (distance) C4'-P energy: -10.411 bonds (distance) P-C4' energy: -18.828 flat angles C4'-P-C4' energy: -28.638 flat angles P-C4'-P energy: -18.233 tors. eta vs tors. theta energy: -34.734 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: 10, replica: 1 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -489.992768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.992768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.536060 (E_RNA) where: Base-Base interactions energy: -368.206 where: short stacking energy: -123.349 Base-Backbone interact. energy: -0.177 local terms energy: -123.153093 where: bonds (distance) C4'-P energy: -18.650 bonds (distance) P-C4' energy: -22.656 flat angles C4'-P-C4' energy: -22.293 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: -38.661 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: 1, replica: 9 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -588.411200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.411200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.687518 (E_RNA) where: Base-Base interactions energy: -428.693 where: short stacking energy: -166.218 Base-Backbone interact. energy: -0.125 local terms energy: -159.869830 where: bonds (distance) C4'-P energy: -28.766 bonds (distance) P-C4' energy: -24.188 flat angles C4'-P-C4' energy: -31.645 flat angles P-C4'-P energy: -25.978 tors. eta vs tors. theta energy: -49.293 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -578.600199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.600199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.875945 (E_RNA) where: Base-Base interactions energy: -421.294 where: short stacking energy: -164.770 Base-Backbone interact. energy: -0.005 local terms energy: -160.984948 where: bonds (distance) C4'-P energy: -22.516 bonds (distance) P-C4' energy: -31.064 flat angles C4'-P-C4' energy: -32.389 flat angles P-C4'-P energy: -23.647 tors. eta vs tors. theta energy: -51.369 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.408 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -585.079387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.079387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.401731 (E_RNA) where: Base-Base interactions energy: -423.027 where: short stacking energy: -162.834 Base-Backbone interact. energy: -0.043 local terms energy: -162.331862 where: bonds (distance) C4'-P energy: -28.800 bonds (distance) P-C4' energy: -29.821 flat angles C4'-P-C4' energy: -28.554 flat angles P-C4'-P energy: -25.524 tors. eta vs tors. theta energy: -49.633 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: 181 Temperature: 1.050000 Total energy: -577.077996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.077996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.425854 (E_RNA) where: Base-Base interactions energy: -416.874 where: short stacking energy: -163.146 Base-Backbone interact. energy: -0.242 local terms energy: -160.309136 where: bonds (distance) C4'-P energy: -28.482 bonds (distance) P-C4' energy: -30.963 flat angles C4'-P-C4' energy: -29.139 flat angles P-C4'-P energy: -21.545 tors. eta vs tors. theta energy: -50.180 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: 10 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -565.096919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.096919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.479637 (E_RNA) where: Base-Base interactions energy: -414.889 where: short stacking energy: -155.725 Base-Backbone interact. energy: -0.001 local terms energy: -150.995636 where: bonds (distance) C4'-P energy: -27.587 bonds (distance) P-C4' energy: -19.176 flat angles C4'-P-C4' energy: -34.041 flat angles P-C4'-P energy: -22.072 tors. eta vs tors. theta energy: -48.120 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.406 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -571.005262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.005262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.223442 (E_RNA) where: Base-Base interactions energy: -413.927 where: short stacking energy: -158.187 Base-Backbone interact. energy: -0.006 local terms energy: -157.290790 where: bonds (distance) C4'-P energy: -25.743 bonds (distance) P-C4' energy: -28.141 flat angles C4'-P-C4' energy: -31.367 flat angles P-C4'-P energy: -21.817 tors. eta vs tors. theta energy: -50.222 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: 8 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -501.403878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.403878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.359908 (E_RNA) where: Base-Base interactions energy: -360.220 where: short stacking energy: -132.568 Base-Backbone interact. energy: -0.423 local terms energy: -141.716483 where: bonds (distance) C4'-P energy: -25.317 bonds (distance) P-C4' energy: -26.825 flat angles C4'-P-C4' energy: -27.867 flat angles P-C4'-P energy: -20.705 tors. eta vs tors. theta energy: -41.002 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: 7 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -501.311471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.311471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.990488 (E_RNA) where: Base-Base interactions energy: -369.633 where: short stacking energy: -132.390 Base-Backbone interact. energy: -1.899 local terms energy: -131.458231 where: bonds (distance) C4'-P energy: -21.714 bonds (distance) P-C4' energy: -23.165 flat angles C4'-P-C4' energy: -31.309 flat angles P-C4'-P energy: -16.776 tors. eta vs tors. theta energy: -38.494 Dist. restrs. and SS energy: 1.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -492.502121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.502121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.870104 (E_RNA) where: Base-Base interactions energy: -365.876 where: short stacking energy: -132.737 Base-Backbone interact. energy: 1.284 local terms energy: -129.545753 where: bonds (distance) C4'-P energy: -7.182 bonds (distance) P-C4' energy: -28.358 flat angles C4'-P-C4' energy: -33.946 flat angles P-C4'-P energy: -18.708 tors. eta vs tors. theta energy: -41.352 Dist. restrs. and SS energy: 1.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -481.686717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.686717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.175130 (E_RNA) where: Base-Base interactions energy: -374.859 where: short stacking energy: -134.219 Base-Backbone interact. energy: 1.350 local terms energy: -112.665996 where: bonds (distance) C4'-P energy: -12.680 bonds (distance) P-C4' energy: -20.276 flat angles C4'-P-C4' energy: -25.797 flat angles P-C4'-P energy: -16.186 tors. eta vs tors. theta energy: -37.727 Dist. restrs. and SS energy: 4.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -593.526748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.526748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.702035 (E_RNA) where: Base-Base interactions energy: -433.250 where: short stacking energy: -167.897 Base-Backbone interact. energy: -0.315 local terms energy: -160.386005 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -27.719 flat angles C4'-P-C4' energy: -33.353 flat angles P-C4'-P energy: -22.343 tors. eta vs tors. theta energy: -50.612 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -591.986689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.986689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.277479 (E_RNA) where: Base-Base interactions energy: -428.432 where: short stacking energy: -163.630 Base-Backbone interact. energy: -0.002 local terms energy: -163.843777 where: bonds (distance) C4'-P energy: -27.022 bonds (distance) P-C4' energy: -29.540 flat angles C4'-P-C4' energy: -33.147 flat angles P-C4'-P energy: -22.899 tors. eta vs tors. theta energy: -51.236 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: 2 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -585.092399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.092399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.240431 (E_RNA) where: Base-Base interactions energy: -420.860 where: short stacking energy: -162.461 Base-Backbone interact. energy: -0.000 local terms energy: -164.379937 where: bonds (distance) C4'-P energy: -29.745 bonds (distance) P-C4' energy: -29.511 flat angles C4'-P-C4' energy: -33.325 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -49.223 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: 182 Temperature: 1.050000 Total energy: -583.110791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.110791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.758230 (E_RNA) where: Base-Base interactions energy: -430.277 where: short stacking energy: -167.343 Base-Backbone interact. energy: -0.281 local terms energy: -153.199540 where: bonds (distance) C4'-P energy: -21.499 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -32.151 flat angles P-C4'-P energy: -24.167 tors. eta vs tors. theta energy: -50.562 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -559.831284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.831284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.438797 (E_RNA) where: Base-Base interactions energy: -409.132 where: short stacking energy: -162.096 Base-Backbone interact. energy: -0.008 local terms energy: -151.299332 where: bonds (distance) C4'-P energy: -25.145 bonds (distance) P-C4' energy: -29.271 flat angles C4'-P-C4' energy: -31.073 flat angles P-C4'-P energy: -19.908 tors. eta vs tors. theta energy: -45.902 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: 3 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -580.910523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.910523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.122176 (E_RNA) where: Base-Base interactions energy: -417.241 where: short stacking energy: -156.699 Base-Backbone interact. energy: -0.042 local terms energy: -163.838734 where: bonds (distance) C4'-P energy: -31.106 bonds (distance) P-C4' energy: -32.361 flat angles C4'-P-C4' energy: -33.600 flat angles P-C4'-P energy: -20.191 tors. eta vs tors. theta energy: -46.581 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: 7 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -506.962081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.962081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.762045 (E_RNA) where: Base-Base interactions energy: -373.667 where: short stacking energy: -133.832 Base-Backbone interact. energy: -0.034 local terms energy: -134.060931 where: bonds (distance) C4'-P energy: -24.296 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -30.669 flat angles P-C4'-P energy: -15.298 tors. eta vs tors. theta energy: -36.756 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: 8, replica: 8 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -489.595565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.595565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.500860 (E_RNA) where: Base-Base interactions energy: -375.400 where: short stacking energy: -137.120 Base-Backbone interact. energy: 0.471 local terms energy: -116.753392 where: bonds (distance) C4'-P energy: -14.971 bonds (distance) P-C4' energy: -20.185 flat angles C4'-P-C4' energy: -28.706 flat angles P-C4'-P energy: -17.397 tors. eta vs tors. theta energy: -35.495 Dist. restrs. and SS energy: 1.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -490.819736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.819736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.358317 (E_RNA) where: Base-Base interactions energy: -359.493 where: short stacking energy: -130.555 Base-Backbone interact. energy: 0.160 local terms energy: -132.024814 where: bonds (distance) C4'-P energy: -23.296 bonds (distance) P-C4' energy: -24.105 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -14.204 tors. eta vs tors. theta energy: -39.600 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -487.244129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.244129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.955580 (E_RNA) where: Base-Base interactions energy: -379.924 where: short stacking energy: -139.647 Base-Backbone interact. energy: 0.771 local terms energy: -108.803152 where: bonds (distance) C4'-P energy: -17.974 bonds (distance) P-C4' energy: -8.852 flat angles C4'-P-C4' energy: -28.949 flat angles P-C4'-P energy: -13.952 tors. eta vs tors. theta energy: -39.076 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: 1, replica: 9 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -582.808781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.808781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.972268 (E_RNA) where: Base-Base interactions energy: -426.158 where: short stacking energy: -166.891 Base-Backbone interact. energy: -0.241 local terms energy: -156.573203 where: bonds (distance) C4'-P energy: -27.081 bonds (distance) P-C4' energy: -30.325 flat angles C4'-P-C4' energy: -29.112 flat angles P-C4'-P energy: -22.201 tors. eta vs tors. theta energy: -47.853 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -590.769842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.769842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.912937 (E_RNA) where: Base-Base interactions energy: -425.545 where: short stacking energy: -156.596 Base-Backbone interact. energy: -0.001 local terms energy: -165.366589 where: bonds (distance) C4'-P energy: -28.144 bonds (distance) P-C4' energy: -29.585 flat angles C4'-P-C4' energy: -31.804 flat angles P-C4'-P energy: -26.364 tors. eta vs tors. theta energy: -49.471 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: 183 Temperature: 1.000000 Total energy: -579.619395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.619395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.718609 (E_RNA) where: Base-Base interactions energy: -419.047 where: short stacking energy: -154.398 Base-Backbone interact. energy: -0.003 local terms energy: -160.995545 where: bonds (distance) C4'-P energy: -29.547 bonds (distance) P-C4' energy: -28.284 flat angles C4'-P-C4' energy: -33.574 flat angles P-C4'-P energy: -20.330 tors. eta vs tors. theta energy: -49.260 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -582.206844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.206844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.478301 (E_RNA) where: Base-Base interactions energy: -428.529 where: short stacking energy: -168.991 Base-Backbone interact. energy: -0.004 local terms energy: -153.944645 where: bonds (distance) C4'-P energy: -26.858 bonds (distance) P-C4' energy: -27.238 flat angles C4'-P-C4' energy: -25.396 flat angles P-C4'-P energy: -25.017 tors. eta vs tors. theta energy: -49.436 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -578.720403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.720403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.964169 (E_RNA) where: Base-Base interactions energy: -412.956 where: short stacking energy: -156.416 Base-Backbone interact. energy: -0.009 local terms energy: -166.075498 where: bonds (distance) C4'-P energy: -29.346 bonds (distance) P-C4' energy: -29.622 flat angles C4'-P-C4' energy: -32.138 flat angles P-C4'-P energy: -24.148 tors. eta vs tors. theta energy: -50.822 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -564.549362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.549362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.901419 (E_RNA) where: Base-Base interactions energy: -404.059 where: short stacking energy: -152.588 Base-Backbone interact. energy: -0.001 local terms energy: -160.841921 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -30.762 flat angles C4'-P-C4' energy: -32.241 flat angles P-C4'-P energy: -25.023 tors. eta vs tors. theta energy: -48.448 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: 7, replica: 7 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -512.728476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.728476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.898964 (E_RNA) where: Base-Base interactions energy: -383.435 where: short stacking energy: -145.184 Base-Backbone interact. energy: 0.981 local terms energy: -130.445323 where: bonds (distance) C4'-P energy: -16.762 bonds (distance) P-C4' energy: -26.203 flat angles C4'-P-C4' energy: -26.177 flat angles P-C4'-P energy: -21.022 tors. eta vs tors. theta energy: -40.281 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -500.464287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.464287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.136334 (E_RNA) where: Base-Base interactions energy: -369.073 where: short stacking energy: -133.233 Base-Backbone interact. energy: 2.674 local terms energy: -134.738000 where: bonds (distance) C4'-P energy: -20.800 bonds (distance) P-C4' energy: -26.008 flat angles C4'-P-C4' energy: -29.111 flat angles P-C4'-P energy: -19.132 tors. eta vs tors. theta energy: -39.687 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: 8 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -480.662840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.662840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.855365 (E_RNA) where: Base-Base interactions energy: -356.143 where: short stacking energy: -129.174 Base-Backbone interact. energy: -0.309 local terms energy: -126.403463 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -21.340 flat angles C4'-P-C4' energy: -25.624 flat angles P-C4'-P energy: -19.622 tors. eta vs tors. theta energy: -35.327 Dist. restrs. and SS energy: 2.193 (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: 6 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -463.830262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.830262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.935138 (E_RNA) where: Base-Base interactions energy: -346.589 where: short stacking energy: -122.268 Base-Backbone interact. energy: 2.675 local terms energy: -121.021426 where: bonds (distance) C4'-P energy: -21.739 bonds (distance) P-C4' energy: -18.690 flat angles C4'-P-C4' energy: -28.112 flat angles P-C4'-P energy: -17.939 tors. eta vs tors. theta energy: -34.542 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -591.495230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.495230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.816001 (E_RNA) where: Base-Base interactions energy: -434.795 where: short stacking energy: -167.416 Base-Backbone interact. energy: -0.129 local terms energy: -156.891605 where: bonds (distance) C4'-P energy: -26.680 bonds (distance) P-C4' energy: -28.309 flat angles C4'-P-C4' energy: -32.700 flat angles P-C4'-P energy: -18.576 tors. eta vs tors. theta energy: -50.626 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: 9 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -594.602160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.602160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.755640 (E_RNA) where: Base-Base interactions energy: -430.339 where: short stacking energy: -169.167 Base-Backbone interact. energy: -0.001 local terms energy: -164.415415 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -25.506 flat angles C4'-P-C4' energy: -36.234 flat angles P-C4'-P energy: -24.627 tors. eta vs tors. theta energy: -50.560 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: 184 Temperature: 1.000000 Total energy: -577.335274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.335274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.470777 (E_RNA) where: Base-Base interactions energy: -414.230 where: short stacking energy: -159.222 Base-Backbone interact. energy: -0.026 local terms energy: -163.214817 where: bonds (distance) C4'-P energy: -29.899 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -28.371 flat angles P-C4'-P energy: -25.796 tors. eta vs tors. theta energy: -51.571 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -581.525438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.525438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.985285 (E_RNA) where: Base-Base interactions energy: -422.628 where: short stacking energy: -161.409 Base-Backbone interact. energy: -0.157 local terms energy: -159.200150 where: bonds (distance) C4'-P energy: -25.769 bonds (distance) P-C4' energy: -31.241 flat angles C4'-P-C4' energy: -33.479 flat angles P-C4'-P energy: -21.133 tors. eta vs tors. theta energy: -47.578 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: 184 Temperature: 1.100000 Total energy: -575.407684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.407684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.743576 (E_RNA) where: Base-Base interactions energy: -408.462 where: short stacking energy: -154.322 Base-Backbone interact. energy: -0.289 local terms energy: -166.992116 where: bonds (distance) C4'-P energy: -27.049 bonds (distance) P-C4' energy: -32.167 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -27.614 tors. eta vs tors. theta energy: -49.962 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: 5 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -574.904809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.904809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.104635 (E_RNA) where: Base-Base interactions energy: -410.258 where: short stacking energy: -155.353 Base-Backbone interact. energy: -0.005 local terms energy: -165.691351 where: bonds (distance) C4'-P energy: -28.534 bonds (distance) P-C4' energy: -27.225 flat angles C4'-P-C4' energy: -34.837 flat angles P-C4'-P energy: -24.318 tors. eta vs tors. theta energy: -50.777 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.849 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -511.071174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.071174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.091702 (E_RNA) where: Base-Base interactions energy: -368.203 where: short stacking energy: -140.191 Base-Backbone interact. energy: -1.493 local terms energy: -142.395785 where: bonds (distance) C4'-P energy: -31.177 bonds (distance) P-C4' energy: -22.514 flat angles C4'-P-C4' energy: -27.218 flat angles P-C4'-P energy: -21.301 tors. eta vs tors. theta energy: -40.186 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: 8, replica: 7 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -502.333084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.333084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.157409 (E_RNA) where: Base-Base interactions energy: -371.991 where: short stacking energy: -137.527 Base-Backbone interact. energy: -0.629 local terms energy: -132.538105 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -22.604 flat angles C4'-P-C4' energy: -27.611 flat angles P-C4'-P energy: -16.901 tors. eta vs tors. theta energy: -40.152 Dist. restrs. and SS energy: 2.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -497.803362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.803362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.354585 (E_RNA) where: Base-Base interactions energy: -368.402 where: short stacking energy: -131.315 Base-Backbone interact. energy: 2.703 local terms energy: -132.656214 where: bonds (distance) C4'-P energy: -27.172 bonds (distance) P-C4' energy: -20.116 flat angles C4'-P-C4' energy: -27.697 flat angles P-C4'-P energy: -18.225 tors. eta vs tors. theta energy: -39.446 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -471.733070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.733070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.481767 (E_RNA) where: Base-Base interactions energy: -355.923 where: short stacking energy: -127.947 Base-Backbone interact. energy: -0.828 local terms energy: -115.730133 where: bonds (distance) C4'-P energy: -17.730 bonds (distance) P-C4' energy: -24.591 flat angles C4'-P-C4' energy: -27.403 flat angles P-C4'-P energy: -10.572 tors. eta vs tors. theta energy: -35.434 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: 1, replica: 2 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -597.991175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.991175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.113858 (E_RNA) where: Base-Base interactions energy: -431.160 where: short stacking energy: -168.634 Base-Backbone interact. energy: -0.005 local terms energy: -166.948404 where: bonds (distance) C4'-P energy: -29.527 bonds (distance) P-C4' energy: -32.464 flat angles C4'-P-C4' energy: -31.643 flat angles P-C4'-P energy: -24.210 tors. eta vs tors. theta energy: -49.105 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -589.402288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.402288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.811753 (E_RNA) where: Base-Base interactions energy: -426.908 where: short stacking energy: -161.186 Base-Backbone interact. energy: -0.001 local terms energy: -162.902791 where: bonds (distance) C4'-P energy: -31.790 bonds (distance) P-C4' energy: -27.442 flat angles C4'-P-C4' energy: -31.832 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -49.992 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -583.375095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.375095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.921936 (E_RNA) where: Base-Base interactions energy: -426.714 where: short stacking energy: -165.214 Base-Backbone interact. energy: -0.002 local terms energy: -157.205761 where: bonds (distance) C4'-P energy: -26.271 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -31.319 flat angles P-C4'-P energy: -24.543 tors. eta vs tors. theta energy: -50.412 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: 4 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -577.326747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.326747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.631549 (E_RNA) where: Base-Base interactions energy: -420.380 where: short stacking energy: -153.960 Base-Backbone interact. energy: -0.003 local terms energy: -157.248285 where: bonds (distance) C4'-P energy: -25.180 bonds (distance) P-C4' energy: -29.953 flat angles C4'-P-C4' energy: -28.451 flat angles P-C4'-P energy: -25.580 tors. eta vs tors. theta energy: -48.085 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -580.205079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.205079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.264671 (E_RNA) where: Base-Base interactions energy: -418.661 where: short stacking energy: -158.657 Base-Backbone interact. energy: -0.006 local terms energy: -161.597938 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -31.035 flat angles C4'-P-C4' energy: -33.705 flat angles P-C4'-P energy: -19.505 tors. eta vs tors. theta energy: -50.790 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: 6, replica: 5 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -573.742338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.742338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.441483 (E_RNA) where: Base-Base interactions energy: -416.172 where: short stacking energy: -166.776 Base-Backbone interact. energy: -0.002 local terms energy: -158.727543 where: bonds (distance) C4'-P energy: -27.558 bonds (distance) P-C4' energy: -31.422 flat angles C4'-P-C4' energy: -28.707 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: -48.206 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -517.929418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.929418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.698238 (E_RNA) where: Base-Base interactions energy: -381.908 where: short stacking energy: -134.957 Base-Backbone interact. energy: 0.139 local terms energy: -136.928734 where: bonds (distance) C4'-P energy: -21.493 bonds (distance) P-C4' energy: -25.204 flat angles C4'-P-C4' energy: -27.944 flat angles P-C4'-P energy: -20.395 tors. eta vs tors. theta energy: -41.892 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -518.961810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.961810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.622809 (E_RNA) where: Base-Base interactions energy: -386.508 where: short stacking energy: -143.378 Base-Backbone interact. energy: 2.343 local terms energy: -135.457807 where: bonds (distance) C4'-P energy: -14.848 bonds (distance) P-C4' energy: -26.140 flat angles C4'-P-C4' energy: -30.147 flat angles P-C4'-P energy: -24.508 tors. eta vs tors. theta energy: -39.815 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: 9, replica: 7 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -496.677881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.677881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.673934 (E_RNA) where: Base-Base interactions energy: -368.448 where: short stacking energy: -135.302 Base-Backbone interact. energy: 1.316 local terms energy: -131.542002 where: bonds (distance) C4'-P energy: -28.675 bonds (distance) P-C4' energy: -19.030 flat angles C4'-P-C4' energy: -30.560 flat angles P-C4'-P energy: -16.982 tors. eta vs tors. theta energy: -36.295 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: 10, replica: 6 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -473.415107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.415107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.037962 (E_RNA) where: Base-Base interactions energy: -365.744 where: short stacking energy: -129.560 Base-Backbone interact. energy: -1.447 local terms energy: -109.847334 where: bonds (distance) C4'-P energy: -14.172 bonds (distance) P-C4' energy: -19.112 flat angles C4'-P-C4' energy: -23.205 flat angles P-C4'-P energy: -17.848 tors. eta vs tors. theta energy: -35.510 Dist. restrs. and SS energy: 3.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -596.748714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.748714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.860205 (E_RNA) where: Base-Base interactions energy: -431.989 where: short stacking energy: -166.020 Base-Backbone interact. energy: -0.001 local terms energy: -164.870388 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -33.679 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -24.519 tors. eta vs tors. theta energy: -49.459 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -577.841730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.841730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.125574 (E_RNA) where: Base-Base interactions energy: -423.594 where: short stacking energy: -163.042 Base-Backbone interact. energy: -0.615 local terms energy: -153.916052 where: bonds (distance) C4'-P energy: -27.028 bonds (distance) P-C4' energy: -31.431 flat angles C4'-P-C4' energy: -27.016 flat angles P-C4'-P energy: -20.141 tors. eta vs tors. theta energy: -48.301 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: 4 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -586.137630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.137630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.377807 (E_RNA) where: Base-Base interactions energy: -422.730 where: short stacking energy: -158.763 Base-Backbone interact. energy: -0.041 local terms energy: -164.027019 where: bonds (distance) C4'-P energy: -26.040 bonds (distance) P-C4' energy: -33.240 flat angles C4'-P-C4' energy: -32.532 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -51.394 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -583.358641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.358641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.438074 (E_RNA) where: Base-Base interactions energy: -441.588 where: short stacking energy: -170.118 Base-Backbone interact. energy: -0.011 local terms energy: -141.838542 where: bonds (distance) C4'-P energy: -24.415 bonds (distance) P-C4' energy: -20.297 flat angles C4'-P-C4' energy: -27.660 flat angles P-C4'-P energy: -17.967 tors. eta vs tors. theta energy: -51.498 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -566.732851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.732851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.897267 (E_RNA) where: Base-Base interactions energy: -414.642 where: short stacking energy: -156.752 Base-Backbone interact. energy: -0.001 local terms energy: -152.254474 where: bonds (distance) C4'-P energy: -28.139 bonds (distance) P-C4' energy: -26.601 flat angles C4'-P-C4' energy: -25.926 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -51.150 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -553.228110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.228110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.714776 (E_RNA) where: Base-Base interactions energy: -408.314 where: short stacking energy: -154.141 Base-Backbone interact. energy: -0.487 local terms energy: -144.913969 where: bonds (distance) C4'-P energy: -23.011 bonds (distance) P-C4' energy: -29.710 flat angles C4'-P-C4' energy: -26.687 flat angles P-C4'-P energy: -19.323 tors. eta vs tors. theta energy: -46.183 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -504.089568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.089568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.768364 (E_RNA) where: Base-Base interactions energy: -364.023 where: short stacking energy: -134.101 Base-Backbone interact. energy: 2.025 local terms energy: -147.681940 where: bonds (distance) C4'-P energy: -27.292 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -32.868 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -37.370 Dist. restrs. and SS energy: 4.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.911 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -497.668393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.668393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.200110 (E_RNA) where: Base-Base interactions energy: -370.649 where: short stacking energy: -142.863 Base-Backbone interact. energy: 3.402 local terms energy: -131.953130 where: bonds (distance) C4'-P energy: -21.847 bonds (distance) P-C4' energy: -23.907 flat angles C4'-P-C4' energy: -25.503 flat angles P-C4'-P energy: -18.572 tors. eta vs tors. theta energy: -42.125 Dist. restrs. and SS energy: 1.532 (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: 186 Temperature: 1.300000 Total energy: -504.215526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.215526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.263955 (E_RNA) where: Base-Base interactions energy: -363.751 where: short stacking energy: -135.547 Base-Backbone interact. energy: -0.807 local terms energy: -142.705747 where: bonds (distance) C4'-P energy: -27.992 bonds (distance) P-C4' energy: -31.403 flat angles C4'-P-C4' energy: -26.142 flat angles P-C4'-P energy: -19.690 tors. eta vs tors. theta energy: -37.478 Dist. restrs. and SS energy: 3.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -489.950181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.950181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.556342 (E_RNA) where: Base-Base interactions energy: -366.445 where: short stacking energy: -132.440 Base-Backbone interact. energy: 1.484 local terms energy: -129.595766 where: bonds (distance) C4'-P energy: -18.767 bonds (distance) P-C4' energy: -28.115 flat angles C4'-P-C4' energy: -27.240 flat angles P-C4'-P energy: -15.126 tors. eta vs tors. theta energy: -40.348 Dist. restrs. and SS energy: 4.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -592.802543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.802543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.958585 (E_RNA) where: Base-Base interactions energy: -434.114 where: short stacking energy: -169.155 Base-Backbone interact. energy: -0.001 local terms energy: -159.468882 where: bonds (distance) C4'-P energy: -28.371 bonds (distance) P-C4' energy: -22.153 flat angles C4'-P-C4' energy: -34.653 flat angles P-C4'-P energy: -24.009 tors. eta vs tors. theta energy: -50.283 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.625 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -583.789926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.789926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.068993 (E_RNA) where: Base-Base interactions energy: -430.040 where: short stacking energy: -170.796 Base-Backbone interact. energy: -0.238 local terms energy: -153.790722 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -24.649 flat angles C4'-P-C4' energy: -32.559 flat angles P-C4'-P energy: -23.882 tors. eta vs tors. theta energy: -49.787 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -581.499205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.499205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.678969 (E_RNA) where: Base-Base interactions energy: -422.881 where: short stacking energy: -160.116 Base-Backbone interact. energy: -0.013 local terms energy: -158.785440 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -28.370 flat angles C4'-P-C4' energy: -30.528 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -51.672 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -575.603802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.603802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.104718 (E_RNA) where: Base-Base interactions energy: -415.521 where: short stacking energy: -159.309 Base-Backbone interact. energy: -0.004 local terms energy: -163.170311 where: bonds (distance) C4'-P energy: -29.904 bonds (distance) P-C4' energy: -28.197 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -25.632 tors. eta vs tors. theta energy: -47.888 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.590 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -567.013490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.013490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.379793 (E_RNA) where: Base-Base interactions energy: -414.828 where: short stacking energy: -158.132 Base-Backbone interact. energy: -0.005 local terms energy: -152.546769 where: bonds (distance) C4'-P energy: -29.760 bonds (distance) P-C4' energy: -23.300 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -47.979 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: 3 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -555.044409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.044409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.528264 (E_RNA) where: Base-Base interactions energy: -407.764 where: short stacking energy: -157.132 Base-Backbone interact. energy: -0.001 local terms energy: -147.763328 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -26.005 flat angles C4'-P-C4' energy: -31.329 flat angles P-C4'-P energy: -20.442 tors. eta vs tors. theta energy: -47.955 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -508.178575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.178575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.009363 (E_RNA) where: Base-Base interactions energy: -383.784 where: short stacking energy: -144.464 Base-Backbone interact. energy: -0.370 local terms energy: -125.855330 where: bonds (distance) C4'-P energy: -16.324 bonds (distance) P-C4' energy: -31.510 flat angles C4'-P-C4' energy: -27.783 flat angles P-C4'-P energy: -15.489 tors. eta vs tors. theta energy: -34.750 Dist. restrs. and SS energy: 1.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -504.683841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.683841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.420343 (E_RNA) where: Base-Base interactions energy: -378.636 where: short stacking energy: -140.002 Base-Backbone interact. energy: -0.403 local terms energy: -126.380835 where: bonds (distance) C4'-P energy: -16.827 bonds (distance) P-C4' energy: -24.451 flat angles C4'-P-C4' energy: -30.072 flat angles P-C4'-P energy: -18.671 tors. eta vs tors. theta energy: -36.359 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -490.665467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.665467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.916351 (E_RNA) where: Base-Base interactions energy: -367.638 where: short stacking energy: -122.424 Base-Backbone interact. energy: 6.434 local terms energy: -129.711830 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -26.784 flat angles C4'-P-C4' energy: -24.170 flat angles P-C4'-P energy: -12.640 tors. eta vs tors. theta energy: -39.751 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -470.650690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.650690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.956817 (E_RNA) where: Base-Base interactions energy: -341.376 where: short stacking energy: -121.507 Base-Backbone interact. energy: -2.062 local terms energy: -130.518132 where: bonds (distance) C4'-P energy: -27.662 bonds (distance) P-C4' energy: -18.106 flat angles C4'-P-C4' energy: -23.005 flat angles P-C4'-P energy: -24.183 tors. eta vs tors. theta energy: -37.561 Dist. restrs. and SS energy: 3.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -592.562008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.562008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.803381 (E_RNA) where: Base-Base interactions energy: -430.773 where: short stacking energy: -165.598 Base-Backbone interact. energy: -0.002 local terms energy: -164.850103 where: bonds (distance) C4'-P energy: -29.886 bonds (distance) P-C4' energy: -24.135 flat angles C4'-P-C4' energy: -35.922 flat angles P-C4'-P energy: -23.400 tors. eta vs tors. theta energy: -51.507 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.822 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -586.500872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.500872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.810857 (E_RNA) where: Base-Base interactions energy: -424.532 where: short stacking energy: -156.111 Base-Backbone interact. energy: -0.047 local terms energy: -162.232434 where: bonds (distance) C4'-P energy: -21.683 bonds (distance) P-C4' energy: -27.590 flat angles C4'-P-C4' energy: -34.559 flat angles P-C4'-P energy: -26.083 tors. eta vs tors. theta energy: -52.316 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: 3, replica: 5 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -575.578810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.578810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.206056 (E_RNA) where: Base-Base interactions energy: -427.979 where: short stacking energy: -165.106 Base-Backbone interact. energy: -0.001 local terms energy: -149.551859 where: bonds (distance) C4'-P energy: -26.995 bonds (distance) P-C4' energy: -17.814 flat angles C4'-P-C4' energy: -28.055 flat angles P-C4'-P energy: -26.079 tors. eta vs tors. theta energy: -50.610 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.326 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -573.130214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.130214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.288845 (E_RNA) where: Base-Base interactions energy: -422.536 where: short stacking energy: -157.530 Base-Backbone interact. energy: 0.006 local terms energy: -151.382074 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -21.704 flat angles C4'-P-C4' energy: -32.528 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: -49.040 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.622 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -575.004787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.004787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.335387 (E_RNA) where: Base-Base interactions energy: -423.783 where: short stacking energy: -160.992 Base-Backbone interact. energy: -0.001 local terms energy: -151.551215 where: bonds (distance) C4'-P energy: -29.679 bonds (distance) P-C4' energy: -24.789 flat angles C4'-P-C4' energy: -30.481 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -47.606 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -568.486226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.486226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.594561 (E_RNA) where: Base-Base interactions energy: -417.438 where: short stacking energy: -159.571 Base-Backbone interact. energy: -0.123 local terms energy: -151.034124 where: bonds (distance) C4'-P energy: -22.183 bonds (distance) P-C4' energy: -25.163 flat angles C4'-P-C4' energy: -32.873 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: -50.697 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -506.719300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.719300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.170406 (E_RNA) where: Base-Base interactions energy: -384.494 where: short stacking energy: -137.543 Base-Backbone interact. energy: 1.667 local terms energy: -124.343092 where: bonds (distance) C4'-P energy: -23.764 bonds (distance) P-C4' energy: -13.807 flat angles C4'-P-C4' energy: -26.546 flat angles P-C4'-P energy: -20.222 tors. eta vs tors. theta energy: -40.004 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: 8 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -473.587116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.587116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.772799 (E_RNA) where: Base-Base interactions energy: -365.054 where: short stacking energy: -133.976 Base-Backbone interact. energy: 0.331 local terms energy: -113.049800 where: bonds (distance) C4'-P energy: -20.069 bonds (distance) P-C4' energy: -15.322 flat angles C4'-P-C4' energy: -22.277 flat angles P-C4'-P energy: -19.684 tors. eta vs tors. theta energy: -35.697 Dist. restrs. and SS energy: 4.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -459.643729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.643729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.807405 (E_RNA) where: Base-Base interactions energy: -352.622 where: short stacking energy: -123.919 Base-Backbone interact. energy: -0.464 local terms energy: -110.721339 where: bonds (distance) C4'-P energy: -15.403 bonds (distance) P-C4' energy: -21.042 flat angles C4'-P-C4' energy: -21.120 flat angles P-C4'-P energy: -13.857 tors. eta vs tors. theta energy: -39.300 Dist. restrs. and SS energy: 4.164 (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: 1 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -459.830776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.830776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.437753 (E_RNA) where: Base-Base interactions energy: -349.142 where: short stacking energy: -122.986 Base-Backbone interact. energy: 0.514 local terms energy: -113.809007 where: bonds (distance) C4'-P energy: -17.170 bonds (distance) P-C4' energy: -20.076 flat angles C4'-P-C4' energy: -22.037 flat angles P-C4'-P energy: -17.167 tors. eta vs tors. theta energy: -37.359 Dist. restrs. and SS energy: 2.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -595.715270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.715270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.763679 (E_RNA) where: Base-Base interactions energy: -437.351 where: short stacking energy: -171.065 Base-Backbone interact. energy: -0.000 local terms energy: -158.602507 where: bonds (distance) C4'-P energy: -19.845 bonds (distance) P-C4' energy: -26.263 flat angles C4'-P-C4' energy: -34.957 flat angles P-C4'-P energy: -26.738 tors. eta vs tors. theta energy: -50.800 Dist. restrs. and SS energy: 0.048 (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: 189 Temperature: 0.950000 Total energy: -585.648181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.648181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.707393 (E_RNA) where: Base-Base interactions energy: -426.495 where: short stacking energy: -165.749 Base-Backbone interact. energy: -0.283 local terms energy: -158.929204 where: bonds (distance) C4'-P energy: -22.002 bonds (distance) P-C4' energy: -28.715 flat angles C4'-P-C4' energy: -29.472 flat angles P-C4'-P energy: -27.041 tors. eta vs tors. theta energy: -51.698 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: 2 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -576.642379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.642379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.977041 (E_RNA) where: Base-Base interactions energy: -419.154 where: short stacking energy: -160.657 Base-Backbone interact. energy: -0.291 local terms energy: -157.532433 where: bonds (distance) C4'-P energy: -31.422 bonds (distance) P-C4' energy: -25.435 flat angles C4'-P-C4' energy: -28.901 flat angles P-C4'-P energy: -24.379 tors. eta vs tors. theta energy: -47.396 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -575.545900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.545900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.151198 (E_RNA) where: Base-Base interactions energy: -425.488 where: short stacking energy: -166.409 Base-Backbone interact. energy: -0.009 local terms energy: -151.824305 where: bonds (distance) C4'-P energy: -20.510 bonds (distance) P-C4' energy: -25.825 flat angles C4'-P-C4' energy: -31.306 flat angles P-C4'-P energy: -23.665 tors. eta vs tors. theta energy: -50.519 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.170 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -565.826917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.826917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.426931 (E_RNA) where: Base-Base interactions energy: -414.153 where: short stacking energy: -160.425 Base-Backbone interact. energy: -0.014 local terms energy: -152.740129 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -27.640 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -19.899 tors. eta vs tors. theta energy: -51.588 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.481 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -517.582244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.582244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.252634 (E_RNA) where: Base-Base interactions energy: -392.294 where: short stacking energy: -140.916 Base-Backbone interact. energy: 1.626 local terms energy: -127.585020 where: bonds (distance) C4'-P energy: -18.857 bonds (distance) P-C4' energy: -25.080 flat angles C4'-P-C4' energy: -26.425 flat angles P-C4'-P energy: -19.066 tors. eta vs tors. theta energy: -38.156 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: 189 Temperature: 1.200000 Total energy: -570.102412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.102412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.433061 (E_RNA) where: Base-Base interactions energy: -414.606 where: short stacking energy: -161.492 Base-Backbone interact. energy: -0.589 local terms energy: -155.237801 where: bonds (distance) C4'-P energy: -19.803 bonds (distance) P-C4' energy: -28.475 flat angles C4'-P-C4' energy: -31.384 flat angles P-C4'-P energy: -25.904 tors. eta vs tors. theta energy: -49.672 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -494.030301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.030301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.222769 (E_RNA) where: Base-Base interactions energy: -357.167 where: short stacking energy: -125.753 Base-Backbone interact. energy: -0.574 local terms energy: -137.482039 where: bonds (distance) C4'-P energy: -19.166 bonds (distance) P-C4' energy: -24.973 flat angles C4'-P-C4' energy: -29.922 flat angles P-C4'-P energy: -26.269 tors. eta vs tors. theta energy: -37.152 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: 9, replica: 7 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -476.720675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.720675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.231850 (E_RNA) where: Base-Base interactions energy: -358.283 where: short stacking energy: -128.910 Base-Backbone interact. energy: -0.561 local terms energy: -125.387377 where: bonds (distance) C4'-P energy: -20.659 bonds (distance) P-C4' energy: -23.179 flat angles C4'-P-C4' energy: -25.555 flat angles P-C4'-P energy: -20.465 tors. eta vs tors. theta energy: -35.530 Dist. restrs. and SS energy: 7.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -488.614702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.614702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.054900 (E_RNA) where: Base-Base interactions energy: -360.279 where: short stacking energy: -132.397 Base-Backbone interact. energy: 0.500 local terms energy: -134.276510 where: bonds (distance) C4'-P energy: -27.346 bonds (distance) P-C4' energy: -16.714 flat angles C4'-P-C4' energy: -32.090 flat angles P-C4'-P energy: -21.972 tors. eta vs tors. theta energy: -36.155 Dist. restrs. and SS energy: 5.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -589.705606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.705606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.011074 (E_RNA) where: Base-Base interactions energy: -427.972 where: short stacking energy: -167.463 Base-Backbone interact. energy: -0.010 local terms energy: -162.029816 where: bonds (distance) C4'-P energy: -29.803 bonds (distance) P-C4' energy: -28.893 flat angles C4'-P-C4' energy: -31.038 flat angles P-C4'-P energy: -22.855 tors. eta vs tors. theta energy: -49.441 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -587.657171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.657171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.866373 (E_RNA) where: Base-Base interactions energy: -425.035 where: short stacking energy: -160.785 Base-Backbone interact. energy: -0.033 local terms energy: -162.798675 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -28.307 flat angles C4'-P-C4' energy: -35.633 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -51.697 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -589.053852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.053852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.157737 (E_RNA) where: Base-Base interactions energy: -430.281 where: short stacking energy: -166.186 Base-Backbone interact. energy: -0.000 local terms energy: -158.876753 where: bonds (distance) C4'-P energy: -28.165 bonds (distance) P-C4' energy: -25.344 flat angles C4'-P-C4' energy: -33.639 flat angles P-C4'-P energy: -23.105 tors. eta vs tors. theta energy: -48.623 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -575.328512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.328512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.533079 (E_RNA) where: Base-Base interactions energy: -417.517 where: short stacking energy: -162.670 Base-Backbone interact. energy: -0.002 local terms energy: -158.013271 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -32.071 flat angles C4'-P-C4' energy: -27.803 flat angles P-C4'-P energy: -24.051 tors. eta vs tors. theta energy: -48.507 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: 5, replica: 10 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -565.169394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.169394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.656021 (E_RNA) where: Base-Base interactions energy: -418.472 where: short stacking energy: -159.324 Base-Backbone interact. energy: -0.058 local terms energy: -147.317748 where: bonds (distance) C4'-P energy: -18.068 bonds (distance) P-C4' energy: -27.850 flat angles C4'-P-C4' energy: -31.600 flat angles P-C4'-P energy: -19.654 tors. eta vs tors. theta energy: -50.146 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -523.808655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.808655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.632911 (E_RNA) where: Base-Base interactions energy: -386.997 where: short stacking energy: -136.859 Base-Backbone interact. energy: -0.454 local terms energy: -137.181385 where: bonds (distance) C4'-P energy: -21.459 bonds (distance) P-C4' energy: -29.222 flat angles C4'-P-C4' energy: -25.548 flat angles P-C4'-P energy: -21.279 tors. eta vs tors. theta energy: -39.674 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: 190 Temperature: 1.200000 Total energy: -555.497420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.497420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.957243 (E_RNA) where: Base-Base interactions energy: -405.232 where: short stacking energy: -154.980 Base-Backbone interact. energy: -0.176 local terms energy: -150.549595 where: bonds (distance) C4'-P energy: -29.327 bonds (distance) P-C4' energy: -17.420 flat angles C4'-P-C4' energy: -33.530 flat angles P-C4'-P energy: -20.488 tors. eta vs tors. theta energy: -49.785 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -496.213567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.213567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.789672 (E_RNA) where: Base-Base interactions energy: -370.555 where: short stacking energy: -136.674 Base-Backbone interact. energy: -1.718 local terms energy: -127.516850 where: bonds (distance) C4'-P energy: -19.527 bonds (distance) P-C4' energy: -26.092 flat angles C4'-P-C4' energy: -26.942 flat angles P-C4'-P energy: -18.537 tors. eta vs tors. theta energy: -36.419 Dist. restrs. and SS energy: 3.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -473.541754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.541754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.564409 (E_RNA) where: Base-Base interactions energy: -369.768 where: short stacking energy: -131.422 Base-Backbone interact. energy: 1.512 local terms energy: -106.308582 where: bonds (distance) C4'-P energy: -14.240 bonds (distance) P-C4' energy: -20.002 flat angles C4'-P-C4' energy: -19.572 flat angles P-C4'-P energy: -17.579 tors. eta vs tors. theta energy: -34.915 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -473.081466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.081466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.974451 (E_RNA) where: Base-Base interactions energy: -355.722 where: short stacking energy: -131.535 Base-Backbone interact. energy: 1.906 local terms energy: -124.158515 where: bonds (distance) C4'-P energy: -28.037 bonds (distance) P-C4' energy: -15.624 flat angles C4'-P-C4' energy: -29.200 flat angles P-C4'-P energy: -14.743 tors. eta vs tors. theta energy: -36.554 Dist. restrs. and SS energy: 4.893 (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: 4 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -606.583715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.583715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.721966 (E_RNA) where: Base-Base interactions energy: -436.222 where: short stacking energy: -170.413 Base-Backbone interact. energy: -0.184 local terms energy: -170.316698 where: bonds (distance) C4'-P energy: -28.569 bonds (distance) P-C4' energy: -31.027 flat angles C4'-P-C4' energy: -32.899 flat angles P-C4'-P energy: -27.121 tors. eta vs tors. theta energy: -50.700 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: 5 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -586.576466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.576466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.045656 (E_RNA) where: Base-Base interactions energy: -431.399 where: short stacking energy: -169.478 Base-Backbone interact. energy: -0.004 local terms energy: -155.642702 where: bonds (distance) C4'-P energy: -20.414 bonds (distance) P-C4' energy: -29.846 flat angles C4'-P-C4' energy: -30.466 flat angles P-C4'-P energy: -24.225 tors. eta vs tors. theta energy: -50.692 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -586.172914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.172914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.693536 (E_RNA) where: Base-Base interactions energy: -422.156 where: short stacking energy: -164.580 Base-Backbone interact. energy: -0.001 local terms energy: -164.536850 where: bonds (distance) C4'-P energy: -30.210 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -33.582 flat angles P-C4'-P energy: -26.403 tors. eta vs tors. theta energy: -51.090 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -575.471468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.471468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.915344 (E_RNA) where: Base-Base interactions energy: -419.876 where: short stacking energy: -165.382 Base-Backbone interact. energy: -0.003 local terms energy: -156.036296 where: bonds (distance) C4'-P energy: -24.710 bonds (distance) P-C4' energy: -26.932 flat angles C4'-P-C4' energy: -34.121 flat angles P-C4'-P energy: -19.003 tors. eta vs tors. theta energy: -51.270 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -566.105178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.105178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.174384 (E_RNA) where: Base-Base interactions energy: -424.820 where: short stacking energy: -165.250 Base-Backbone interact. energy: -0.003 local terms energy: -141.351938 where: bonds (distance) C4'-P energy: -20.805 bonds (distance) P-C4' energy: -19.778 flat angles C4'-P-C4' energy: -26.789 flat angles P-C4'-P energy: -24.542 tors. eta vs tors. theta energy: -49.438 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -557.998764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.998764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.247469 (E_RNA) where: Base-Base interactions energy: -417.460 where: short stacking energy: -160.271 Base-Backbone interact. energy: -0.003 local terms energy: -140.784450 where: bonds (distance) C4'-P energy: -19.265 bonds (distance) P-C4' energy: -15.885 flat angles C4'-P-C4' energy: -31.880 flat angles P-C4'-P energy: -22.339 tors. eta vs tors. theta energy: -51.415 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: 6 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -496.641993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.641993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.336873 (E_RNA) where: Base-Base interactions energy: -368.725 where: short stacking energy: -134.252 Base-Backbone interact. energy: 0.635 local terms energy: -131.247053 where: bonds (distance) C4'-P energy: -19.205 bonds (distance) P-C4' energy: -22.962 flat angles C4'-P-C4' energy: -32.915 flat angles P-C4'-P energy: -20.418 tors. eta vs tors. theta energy: -35.747 Dist. restrs. and SS energy: 2.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -488.661526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.661526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.920929 (E_RNA) where: Base-Base interactions energy: -369.986 where: short stacking energy: -141.895 Base-Backbone interact. energy: 5.270 local terms energy: -125.205020 where: bonds (distance) C4'-P energy: -20.340 bonds (distance) P-C4' energy: -20.942 flat angles C4'-P-C4' energy: -27.861 flat angles P-C4'-P energy: -20.646 tors. eta vs tors. theta energy: -35.416 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -491.983303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.983303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.348237 (E_RNA) where: Base-Base interactions energy: -363.802 where: short stacking energy: -133.571 Base-Backbone interact. energy: -0.812 local terms energy: -131.734394 where: bonds (distance) C4'-P energy: -23.442 bonds (distance) P-C4' energy: -19.462 flat angles C4'-P-C4' energy: -27.481 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -39.444 Dist. restrs. and SS energy: 4.365 (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: 7 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -471.277319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.277319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.152550 (E_RNA) where: Base-Base interactions energy: -361.075 where: short stacking energy: -130.121 Base-Backbone interact. energy: 1.259 local terms energy: -113.336059 where: bonds (distance) C4'-P energy: -14.820 bonds (distance) P-C4' energy: -19.030 flat angles C4'-P-C4' energy: -25.217 flat angles P-C4'-P energy: -18.567 tors. eta vs tors. theta energy: -35.702 Dist. restrs. and SS energy: 1.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -597.257028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.257028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.717198 (E_RNA) where: Base-Base interactions energy: -426.760 where: short stacking energy: -168.879 Base-Backbone interact. energy: -0.001 local terms energy: -171.382997 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -33.098 flat angles C4'-P-C4' energy: -34.242 flat angles P-C4'-P energy: -28.382 tors. eta vs tors. theta energy: -49.434 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.427 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -578.790897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.790897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.497299 (E_RNA) where: Base-Base interactions energy: -419.589 where: short stacking energy: -160.020 Base-Backbone interact. energy: -1.012 local terms energy: -158.973418 where: bonds (distance) C4'-P energy: -28.333 bonds (distance) P-C4' energy: -27.038 flat angles C4'-P-C4' energy: -30.605 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -49.846 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -578.783128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.783128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.949290 (E_RNA) where: Base-Base interactions energy: -422.084 where: short stacking energy: -159.913 Base-Backbone interact. energy: -0.001 local terms energy: -156.864216 where: bonds (distance) C4'-P energy: -19.517 bonds (distance) P-C4' energy: -30.488 flat angles C4'-P-C4' energy: -29.956 flat angles P-C4'-P energy: -27.375 tors. eta vs tors. theta energy: -49.528 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -573.387515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.387515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.824872 (E_RNA) where: Base-Base interactions energy: -413.517 where: short stacking energy: -163.060 Base-Backbone interact. energy: -0.001 local terms energy: -160.800512 where: bonds (distance) C4'-P energy: -20.904 bonds (distance) P-C4' energy: -29.156 flat angles C4'-P-C4' energy: -33.705 flat angles P-C4'-P energy: -24.789 tors. eta vs tors. theta energy: -52.246 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.494 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -570.706501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.706501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.244498 (E_RNA) where: Base-Base interactions energy: -417.136 where: short stacking energy: -160.012 Base-Backbone interact. energy: -0.169 local terms energy: -153.939972 where: bonds (distance) C4'-P energy: -22.882 bonds (distance) P-C4' energy: -27.689 flat angles C4'-P-C4' energy: -28.304 flat angles P-C4'-P energy: -24.934 tors. eta vs tors. theta energy: -50.131 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: 10 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -561.617925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.617925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.486910 (E_RNA) where: Base-Base interactions energy: -407.579 where: short stacking energy: -159.337 Base-Backbone interact. energy: -0.001 local terms energy: -154.907605 where: bonds (distance) C4'-P energy: -22.535 bonds (distance) P-C4' energy: -29.821 flat angles C4'-P-C4' energy: -32.616 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -46.903 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -504.636824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.636824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.445714 (E_RNA) where: Base-Base interactions energy: -372.637 where: short stacking energy: -131.455 Base-Backbone interact. energy: -0.202 local terms energy: -132.606663 where: bonds (distance) C4'-P energy: -20.906 bonds (distance) P-C4' energy: -28.931 flat angles C4'-P-C4' energy: -25.027 flat angles P-C4'-P energy: -18.571 tors. eta vs tors. theta energy: -39.170 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -498.557150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.557150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.386820 (E_RNA) where: Base-Base interactions energy: -371.315 where: short stacking energy: -139.379 Base-Backbone interact. energy: 1.238 local terms energy: -131.310620 where: bonds (distance) C4'-P energy: -21.303 bonds (distance) P-C4' energy: -25.214 flat angles C4'-P-C4' energy: -28.962 flat angles P-C4'-P energy: -18.220 tors. eta vs tors. theta energy: -37.612 Dist. restrs. and SS energy: 2.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -499.176239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.176239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.996740 (E_RNA) where: Base-Base interactions energy: -376.712 where: short stacking energy: -139.866 Base-Backbone interact. energy: 0.048 local terms energy: -126.332253 where: bonds (distance) C4'-P energy: -18.496 bonds (distance) P-C4' energy: -23.503 flat angles C4'-P-C4' energy: -27.071 flat angles P-C4'-P energy: -17.091 tors. eta vs tors. theta energy: -40.171 Dist. restrs. and SS energy: 3.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -480.068629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.068629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.801898 (E_RNA) where: Base-Base interactions energy: -363.338 where: short stacking energy: -131.605 Base-Backbone interact. energy: -1.854 local terms energy: -116.610144 where: bonds (distance) C4'-P energy: -24.739 bonds (distance) P-C4' energy: -8.210 flat angles C4'-P-C4' energy: -21.167 flat angles P-C4'-P energy: -24.957 tors. eta vs tors. theta energy: -37.537 Dist. restrs. and SS energy: 1.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -606.576452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.576452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.843243 (E_RNA) where: Base-Base interactions energy: -429.149 where: short stacking energy: -163.455 Base-Backbone interact. energy: -0.001 local terms energy: -177.798403 where: bonds (distance) C4'-P energy: -34.469 bonds (distance) P-C4' energy: -31.104 flat angles C4'-P-C4' energy: -34.753 flat angles P-C4'-P energy: -26.071 tors. eta vs tors. theta energy: -51.401 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -585.161577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.161577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.609208 (E_RNA) where: Base-Base interactions energy: -428.588 where: short stacking energy: -164.391 Base-Backbone interact. energy: -0.041 local terms energy: -156.980326 where: bonds (distance) C4'-P energy: -25.331 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -31.450 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -49.421 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -575.190857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.190857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.397978 (E_RNA) where: Base-Base interactions energy: -416.528 where: short stacking energy: -160.163 Base-Backbone interact. energy: -0.291 local terms energy: -159.014453 where: bonds (distance) C4'-P energy: -30.230 bonds (distance) P-C4' energy: -29.380 flat angles C4'-P-C4' energy: -26.822 flat angles P-C4'-P energy: -23.054 tors. eta vs tors. theta energy: -49.528 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.435 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -574.869817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.869817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.164310 (E_RNA) where: Base-Base interactions energy: -420.276 where: short stacking energy: -162.782 Base-Backbone interact. energy: -0.168 local terms energy: -154.720918 where: bonds (distance) C4'-P energy: -27.525 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -28.093 flat angles P-C4'-P energy: -25.369 tors. eta vs tors. theta energy: -48.703 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: 9 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -568.831344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.831344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.984080 (E_RNA) where: Base-Base interactions energy: -404.186 where: short stacking energy: -158.398 Base-Backbone interact. energy: -0.014 local terms energy: -164.783798 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -26.629 flat angles C4'-P-C4' energy: -34.179 flat angles P-C4'-P energy: -24.356 tors. eta vs tors. theta energy: -51.754 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: 10 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -552.489954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.489954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.809612 (E_RNA) where: Base-Base interactions energy: -413.958 where: short stacking energy: -158.662 Base-Backbone interact. energy: -0.001 local terms energy: -138.850521 where: bonds (distance) C4'-P energy: -25.234 bonds (distance) P-C4' energy: -20.723 flat angles C4'-P-C4' energy: -27.018 flat angles P-C4'-P energy: -16.600 tors. eta vs tors. theta energy: -49.275 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -512.243387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.243387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.900239 (E_RNA) where: Base-Base interactions energy: -374.942 where: short stacking energy: -134.820 Base-Backbone interact. energy: -0.373 local terms energy: -139.585267 where: bonds (distance) C4'-P energy: -27.661 bonds (distance) P-C4' energy: -24.019 flat angles C4'-P-C4' energy: -27.606 flat angles P-C4'-P energy: -19.188 tors. eta vs tors. theta energy: -41.111 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: 8, replica: 8 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -501.097271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.097271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.028050 (E_RNA) where: Base-Base interactions energy: -372.753 where: short stacking energy: -137.565 Base-Backbone interact. energy: -0.412 local terms energy: -131.862364 where: bonds (distance) C4'-P energy: -27.213 bonds (distance) P-C4' energy: -13.641 flat angles C4'-P-C4' energy: -31.112 flat angles P-C4'-P energy: -21.050 tors. eta vs tors. theta energy: -38.846 Dist. restrs. and SS energy: 3.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -484.579911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.579911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.574777 (E_RNA) where: Base-Base interactions energy: -347.865 where: short stacking energy: -126.204 Base-Backbone interact. energy: -0.529 local terms energy: -139.180787 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -29.846 flat angles C4'-P-C4' energy: -29.422 flat angles P-C4'-P energy: -16.959 tors. eta vs tors. theta energy: -39.691 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: 10, replica: 7 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -469.707909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.707909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.952182 (E_RNA) where: Base-Base interactions energy: -350.370 where: short stacking energy: -139.083 Base-Backbone interact. energy: -1.718 local terms energy: -125.864757 where: bonds (distance) C4'-P energy: -18.103 bonds (distance) P-C4' energy: -22.328 flat angles C4'-P-C4' energy: -33.510 flat angles P-C4'-P energy: -13.703 tors. eta vs tors. theta energy: -38.220 Dist. restrs. and SS energy: 8.244 (S_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: 194 Temperature: 0.900000 Total energy: -592.596228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.596228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.811098 (E_RNA) where: Base-Base interactions energy: -424.939 where: short stacking energy: -162.818 Base-Backbone interact. energy: -0.009 local terms energy: -167.862771 where: bonds (distance) C4'-P energy: -24.420 bonds (distance) P-C4' energy: -30.008 flat angles C4'-P-C4' energy: -35.324 flat angles P-C4'-P energy: -25.886 tors. eta vs tors. theta energy: -52.225 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: 4 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -590.373770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.373770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.772711 (E_RNA) where: Base-Base interactions energy: -427.715 where: short stacking energy: -164.458 Base-Backbone interact. energy: -0.000 local terms energy: -166.209171 where: bonds (distance) C4'-P energy: -29.303 bonds (distance) P-C4' energy: -29.863 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -24.614 tors. eta vs tors. theta energy: -50.401 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.152 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -578.101457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.101457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.423124 (E_RNA) where: Base-Base interactions energy: -421.377 where: short stacking energy: -166.448 Base-Backbone interact. energy: -0.008 local terms energy: -157.038171 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -27.447 flat angles C4'-P-C4' energy: -31.710 flat angles P-C4'-P energy: -23.971 tors. eta vs tors. theta energy: -48.184 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: 194 Temperature: 1.050000 Total energy: -560.416102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.416102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.606289 (E_RNA) where: Base-Base interactions energy: -402.217 where: short stacking energy: -149.187 Base-Backbone interact. energy: -0.087 local terms energy: -158.301980 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -32.693 flat angles C4'-P-C4' energy: -28.811 flat angles P-C4'-P energy: -23.897 tors. eta vs tors. theta energy: -47.080 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: 9 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -572.891989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.891989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.286113 (E_RNA) where: Base-Base interactions energy: -414.660 where: short stacking energy: -162.216 Base-Backbone interact. energy: -0.002 local terms energy: -158.883777 where: bonds (distance) C4'-P energy: -27.459 bonds (distance) P-C4' energy: -25.146 flat angles C4'-P-C4' energy: -32.076 flat angles P-C4'-P energy: -24.176 tors. eta vs tors. theta energy: -50.027 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -565.558498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.558498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.767155 (E_RNA) where: Base-Base interactions energy: -412.773 where: short stacking energy: -158.961 Base-Backbone interact. energy: -0.457 local terms energy: -152.537452 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -26.846 flat angles C4'-P-C4' energy: -32.360 flat angles P-C4'-P energy: -21.020 tors. eta vs tors. theta energy: -50.043 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: 1 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -495.762126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.762126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.662580 (E_RNA) where: Base-Base interactions energy: -370.714 where: short stacking energy: -136.556 Base-Backbone interact. energy: 0.611 local terms energy: -134.560118 where: bonds (distance) C4'-P energy: -22.222 bonds (distance) P-C4' energy: -34.032 flat angles C4'-P-C4' energy: -25.551 flat angles P-C4'-P energy: -16.046 tors. eta vs tors. theta energy: -36.709 Dist. restrs. and SS energy: 8.900 (S_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: 194 Temperature: 1.250000 Total energy: -492.097462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.097462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.285418 (E_RNA) where: Base-Base interactions energy: -364.796 where: short stacking energy: -135.817 Base-Backbone interact. energy: -0.618 local terms energy: -133.871806 where: bonds (distance) C4'-P energy: -28.608 bonds (distance) P-C4' energy: -24.650 flat angles C4'-P-C4' energy: -28.266 flat angles P-C4'-P energy: -11.766 tors. eta vs tors. theta energy: -40.581 Dist. restrs. and SS energy: 7.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -499.328831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.328831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.433635 (E_RNA) where: Base-Base interactions energy: -368.032 where: short stacking energy: -137.606 Base-Backbone interact. energy: -0.860 local terms energy: -133.540991 where: bonds (distance) C4'-P energy: -20.460 bonds (distance) P-C4' energy: -22.816 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -21.591 tors. eta vs tors. theta energy: -39.369 Dist. restrs. and SS energy: 3.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -485.692156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.692156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.362767 (E_RNA) where: Base-Base interactions energy: -350.067 where: short stacking energy: -130.117 Base-Backbone interact. energy: -2.333 local terms energy: -136.963484 where: bonds (distance) C4'-P energy: -22.334 bonds (distance) P-C4' energy: -25.704 flat angles C4'-P-C4' energy: -29.385 flat angles P-C4'-P energy: -21.754 tors. eta vs tors. theta energy: -37.786 Dist. restrs. and SS energy: 3.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -591.628620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.628620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.852592 (E_RNA) where: Base-Base interactions energy: -426.679 where: short stacking energy: -163.795 Base-Backbone interact. energy: -0.446 local terms energy: -164.727640 where: bonds (distance) C4'-P energy: -28.362 bonds (distance) P-C4' energy: -30.612 flat angles C4'-P-C4' energy: -33.598 flat angles P-C4'-P energy: -22.763 tors. eta vs tors. theta energy: -49.393 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -589.960367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.960367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.428879 (E_RNA) where: Base-Base interactions energy: -423.476 where: short stacking energy: -161.762 Base-Backbone interact. energy: -0.334 local terms energy: -166.618839 where: bonds (distance) C4'-P energy: -28.451 bonds (distance) P-C4' energy: -29.055 flat angles C4'-P-C4' energy: -33.859 flat angles P-C4'-P energy: -23.075 tors. eta vs tors. theta energy: -52.180 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: 4 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -588.150326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.150326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.192068 (E_RNA) where: Base-Base interactions energy: -428.414 where: short stacking energy: -165.317 Base-Backbone interact. energy: -0.002 local terms energy: -161.212400 where: bonds (distance) C4'-P energy: -22.821 bonds (distance) P-C4' energy: -31.056 flat angles C4'-P-C4' energy: -35.010 flat angles P-C4'-P energy: -23.204 tors. eta vs tors. theta energy: -49.122 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.436 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -583.056296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.056296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.166303 (E_RNA) where: Base-Base interactions energy: -420.642 where: short stacking energy: -159.063 Base-Backbone interact. energy: -0.042 local terms energy: -162.482626 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -28.097 flat angles C4'-P-C4' energy: -34.314 flat angles P-C4'-P energy: -25.177 tors. eta vs tors. theta energy: -50.833 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: 195 Temperature: 1.100000 Total energy: -563.654051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.654051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.982047 (E_RNA) where: Base-Base interactions energy: -411.998 where: short stacking energy: -158.377 Base-Backbone interact. energy: -0.000 local terms energy: -151.983660 where: bonds (distance) C4'-P energy: -18.961 bonds (distance) P-C4' energy: -29.164 flat angles C4'-P-C4' energy: -29.154 flat angles P-C4'-P energy: -27.081 tors. eta vs tors. theta energy: -47.624 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: 195 Temperature: 1.150000 Total energy: -571.439243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.439243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.018023 (E_RNA) where: Base-Base interactions energy: -416.750 where: short stacking energy: -164.044 Base-Backbone interact. energy: -0.008 local terms energy: -155.259879 where: bonds (distance) C4'-P energy: -25.934 bonds (distance) P-C4' energy: -23.091 flat angles C4'-P-C4' energy: -33.720 flat angles P-C4'-P energy: -23.692 tors. eta vs tors. theta energy: -48.823 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -515.765810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.765810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.177122 (E_RNA) where: Base-Base interactions energy: -384.007 where: short stacking energy: -137.209 Base-Backbone interact. energy: 0.178 local terms energy: -132.347978 where: bonds (distance) C4'-P energy: -18.085 bonds (distance) P-C4' energy: -29.017 flat angles C4'-P-C4' energy: -29.659 flat angles P-C4'-P energy: -14.749 tors. eta vs tors. theta energy: -40.838 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -500.772450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.772450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.890660 (E_RNA) where: Base-Base interactions energy: -373.528 where: short stacking energy: -141.348 Base-Backbone interact. energy: 0.052 local terms energy: -133.414719 where: bonds (distance) C4'-P energy: -18.924 bonds (distance) P-C4' energy: -25.698 flat angles C4'-P-C4' energy: -29.633 flat angles P-C4'-P energy: -23.317 tors. eta vs tors. theta energy: -35.842 Dist. restrs. and SS energy: 6.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -491.917070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.917070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.736301 (E_RNA) where: Base-Base interactions energy: -376.279 where: short stacking energy: -136.599 Base-Backbone interact. energy: -1.274 local terms energy: -115.182853 where: bonds (distance) C4'-P energy: -17.529 bonds (distance) P-C4' energy: -14.353 flat angles C4'-P-C4' energy: -29.848 flat angles P-C4'-P energy: -15.678 tors. eta vs tors. theta energy: -37.775 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -488.091405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.091405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.009502 (E_RNA) where: Base-Base interactions energy: -360.482 where: short stacking energy: -135.744 Base-Backbone interact. energy: -0.314 local terms energy: -130.213206 where: bonds (distance) C4'-P energy: -16.973 bonds (distance) P-C4' energy: -22.381 flat angles C4'-P-C4' energy: -29.470 flat angles P-C4'-P energy: -18.298 tors. eta vs tors. theta energy: -43.092 Dist. restrs. and SS energy: 2.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -588.631315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.631315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.781356 (E_RNA) where: Base-Base interactions energy: -419.432 where: short stacking energy: -160.959 Base-Backbone interact. energy: -0.169 local terms energy: -169.179991 where: bonds (distance) C4'-P energy: -31.961 bonds (distance) P-C4' energy: -28.744 flat angles C4'-P-C4' energy: -32.149 flat angles P-C4'-P energy: -25.148 tors. eta vs tors. theta energy: -51.178 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: 196 Temperature: 0.950000 Total energy: -588.051541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.051541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.348312 (E_RNA) where: Base-Base interactions energy: -426.896 where: short stacking energy: -166.359 Base-Backbone interact. energy: -0.001 local terms energy: -161.451647 where: bonds (distance) C4'-P energy: -27.655 bonds (distance) P-C4' energy: -24.270 flat angles C4'-P-C4' energy: -32.699 flat angles P-C4'-P energy: -25.931 tors. eta vs tors. theta energy: -50.896 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -578.494589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.494589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.803860 (E_RNA) where: Base-Base interactions energy: -426.479 where: short stacking energy: -163.555 Base-Backbone interact. energy: -0.157 local terms energy: -152.167394 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -25.653 flat angles C4'-P-C4' energy: -30.021 flat angles P-C4'-P energy: -21.880 tors. eta vs tors. theta energy: -49.419 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -575.007442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.007442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.333277 (E_RNA) where: Base-Base interactions energy: -425.522 where: short stacking energy: -165.241 Base-Backbone interact. energy: -0.238 local terms energy: -150.597378 where: bonds (distance) C4'-P energy: -24.580 bonds (distance) P-C4' energy: -25.214 flat angles C4'-P-C4' energy: -29.293 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -48.886 Dist. restrs. and SS energy: 0.326 (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: 10 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -567.348143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.348143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.618503 (E_RNA) where: Base-Base interactions energy: -415.487 where: short stacking energy: -161.900 Base-Backbone interact. energy: -0.167 local terms energy: -151.965346 where: bonds (distance) C4'-P energy: -23.940 bonds (distance) P-C4' energy: -30.062 flat angles C4'-P-C4' energy: -31.872 flat angles P-C4'-P energy: -17.586 tors. eta vs tors. theta energy: -48.506 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -560.599043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.599043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.018791 (E_RNA) where: Base-Base interactions energy: -411.340 where: short stacking energy: -157.525 Base-Backbone interact. energy: -0.043 local terms energy: -149.636586 where: bonds (distance) C4'-P energy: -19.980 bonds (distance) P-C4' energy: -25.113 flat angles C4'-P-C4' energy: -30.474 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -51.002 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -519.118929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.118929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.142105 (E_RNA) where: Base-Base interactions energy: -382.259 where: short stacking energy: -139.127 Base-Backbone interact. energy: -0.788 local terms energy: -138.094245 where: bonds (distance) C4'-P energy: -19.361 bonds (distance) P-C4' energy: -28.872 flat angles C4'-P-C4' energy: -29.860 flat angles P-C4'-P energy: -20.298 tors. eta vs tors. theta energy: -39.703 Dist. restrs. and SS energy: 2.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -487.754707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.754707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.713891 (E_RNA) where: Base-Base interactions energy: -368.057 where: short stacking energy: -127.613 Base-Backbone interact. energy: -1.302 local terms energy: -122.355523 where: bonds (distance) C4'-P energy: -11.403 bonds (distance) P-C4' energy: -31.237 flat angles C4'-P-C4' energy: -23.197 flat angles P-C4'-P energy: -19.661 tors. eta vs tors. theta energy: -36.857 Dist. restrs. and SS energy: 3.959 (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: 196 Temperature: 1.300000 Total energy: -481.375898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.375898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.258231 (E_RNA) where: Base-Base interactions energy: -358.470 where: short stacking energy: -126.723 Base-Backbone interact. energy: -1.529 local terms energy: -125.259326 where: bonds (distance) C4'-P energy: -22.510 bonds (distance) P-C4' energy: -23.457 flat angles C4'-P-C4' energy: -22.979 flat angles P-C4'-P energy: -20.764 tors. eta vs tors. theta energy: -35.549 Dist. restrs. and SS energy: 3.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -483.027956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.027956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.372475 (E_RNA) where: Base-Base interactions energy: -359.754 where: short stacking energy: -132.631 Base-Backbone interact. energy: 0.979 local terms energy: -129.597992 where: bonds (distance) C4'-P energy: -17.532 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -28.371 flat angles P-C4'-P energy: -20.247 tors. eta vs tors. theta energy: -39.722 Dist. restrs. and SS energy: 5.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -591.081005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.081005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.525645 (E_RNA) where: Base-Base interactions energy: -424.533 where: short stacking energy: -164.778 Base-Backbone interact. energy: -0.041 local terms energy: -166.951361 where: bonds (distance) C4'-P energy: -27.749 bonds (distance) P-C4' energy: -31.373 flat angles C4'-P-C4' energy: -30.777 flat angles P-C4'-P energy: -26.973 tors. eta vs tors. theta energy: -50.080 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: 2, replica: 2 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -586.321423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.321423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.624231 (E_RNA) where: Base-Base interactions energy: -422.100 where: short stacking energy: -164.171 Base-Backbone interact. energy: -0.000 local terms energy: -164.523884 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -28.626 flat angles C4'-P-C4' energy: -33.552 flat angles P-C4'-P energy: -26.229 tors. eta vs tors. theta energy: -48.603 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -586.954382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.954382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.268138 (E_RNA) where: Base-Base interactions energy: -433.934 where: short stacking energy: -166.734 Base-Backbone interact. energy: -0.001 local terms energy: -153.332662 where: bonds (distance) C4'-P energy: -19.686 bonds (distance) P-C4' energy: -28.271 flat angles C4'-P-C4' energy: -31.874 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -49.761 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -571.993860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.993860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.884563 (E_RNA) where: Base-Base interactions energy: -415.722 where: short stacking energy: -162.265 Base-Backbone interact. energy: -0.042 local terms energy: -157.119736 where: bonds (distance) C4'-P energy: -31.141 bonds (distance) P-C4' energy: -27.722 flat angles C4'-P-C4' energy: -28.403 flat angles P-C4'-P energy: -21.264 tors. eta vs tors. theta energy: -48.589 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: 5, replica: 4 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -569.532043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.532043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.685903 (E_RNA) where: Base-Base interactions energy: -412.523 where: short stacking energy: -157.554 Base-Backbone interact. energy: -0.002 local terms energy: -158.456527 where: bonds (distance) C4'-P energy: -26.602 bonds (distance) P-C4' energy: -25.477 flat angles C4'-P-C4' energy: -31.266 flat angles P-C4'-P energy: -26.808 tors. eta vs tors. theta energy: -48.303 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.296 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -574.212211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.212211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.413429 (E_RNA) where: Base-Base interactions energy: -419.387 where: short stacking energy: -162.830 Base-Backbone interact. energy: -0.211 local terms energy: -154.815343 where: bonds (distance) C4'-P energy: -24.704 bonds (distance) P-C4' energy: -22.635 flat angles C4'-P-C4' energy: -32.865 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -52.510 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -500.611067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.611067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.960502 (E_RNA) where: Base-Base interactions energy: -370.448 where: short stacking energy: -135.926 Base-Backbone interact. energy: 0.161 local terms energy: -130.673810 where: bonds (distance) C4'-P energy: -21.822 bonds (distance) P-C4' energy: -18.504 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -19.787 tors. eta vs tors. theta energy: -41.564 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -504.034307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.034307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.145174 (E_RNA) where: Base-Base interactions energy: -367.492 where: short stacking energy: -132.997 Base-Backbone interact. energy: -1.412 local terms energy: -137.241699 where: bonds (distance) C4'-P energy: -22.562 bonds (distance) P-C4' energy: -25.784 flat angles C4'-P-C4' energy: -29.936 flat angles P-C4'-P energy: -19.986 tors. eta vs tors. theta energy: -38.973 Dist. restrs. and SS energy: 2.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -471.788320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.788320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.316271 (E_RNA) where: Base-Base interactions energy: -356.659 where: short stacking energy: -131.306 Base-Backbone interact. energy: -0.818 local terms energy: -115.839274 where: bonds (distance) C4'-P energy: -22.240 bonds (distance) P-C4' energy: -10.137 flat angles C4'-P-C4' energy: -29.232 flat angles P-C4'-P energy: -16.296 tors. eta vs tors. theta energy: -37.934 Dist. restrs. and SS energy: 1.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -479.395807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.395807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.612631 (E_RNA) where: Base-Base interactions energy: -366.452 where: short stacking energy: -130.320 Base-Backbone interact. energy: -0.519 local terms energy: -116.642227 where: bonds (distance) C4'-P energy: -12.195 bonds (distance) P-C4' energy: -25.735 flat angles C4'-P-C4' energy: -22.658 flat angles P-C4'-P energy: -20.327 tors. eta vs tors. theta energy: -35.726 Dist. restrs. and SS energy: 4.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -585.615919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.615919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.220626 (E_RNA) where: Base-Base interactions energy: -427.273 where: short stacking energy: -165.139 Base-Backbone interact. energy: -0.107 local terms energy: -158.840608 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -31.432 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -50.736 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: 2, replica: 2 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -587.234857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.234857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.461053 (E_RNA) where: Base-Base interactions energy: -436.967 where: short stacking energy: -167.789 Base-Backbone interact. energy: -0.000 local terms energy: -151.009456 where: bonds (distance) C4'-P energy: -20.641 bonds (distance) P-C4' energy: -26.614 flat angles C4'-P-C4' energy: -28.347 flat angles P-C4'-P energy: -24.619 tors. eta vs tors. theta energy: -50.789 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.516 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -580.605664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.605664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.031252 (E_RNA) where: Base-Base interactions energy: -426.382 where: short stacking energy: -160.032 Base-Backbone interact. energy: -0.196 local terms energy: -154.453684 where: bonds (distance) C4'-P energy: -23.044 bonds (distance) P-C4' energy: -29.255 flat angles C4'-P-C4' energy: -30.021 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: -48.186 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: 9 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -573.280904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.280904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.496327 (E_RNA) where: Base-Base interactions energy: -422.190 where: short stacking energy: -165.617 Base-Backbone interact. energy: -0.001 local terms energy: -151.305374 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -33.861 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -46.503 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -561.963382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.963382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.252496 (E_RNA) where: Base-Base interactions energy: -421.802 where: short stacking energy: -158.717 Base-Backbone interact. energy: -0.003 local terms energy: -140.447357 where: bonds (distance) C4'-P energy: -20.262 bonds (distance) P-C4' energy: -18.613 flat angles C4'-P-C4' energy: -28.001 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -49.481 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -563.764709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.764709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.040097 (E_RNA) where: Base-Base interactions energy: -413.012 where: short stacking energy: -160.368 Base-Backbone interact. energy: -0.000 local terms energy: -151.204521 where: bonds (distance) C4'-P energy: -18.680 bonds (distance) P-C4' energy: -28.170 flat angles C4'-P-C4' energy: -30.397 flat angles P-C4'-P energy: -24.863 tors. eta vs tors. theta energy: -49.094 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -494.898034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.898034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.057899 (E_RNA) where: Base-Base interactions energy: -356.964 where: short stacking energy: -126.028 Base-Backbone interact. energy: -0.698 local terms energy: -139.396350 where: bonds (distance) C4'-P energy: -27.561 bonds (distance) P-C4' energy: -21.489 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -39.332 Dist. restrs. and SS energy: 2.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -492.000659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.000659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.083066 (E_RNA) where: Base-Base interactions energy: -366.785 where: short stacking energy: -139.233 Base-Backbone interact. energy: -1.265 local terms energy: -131.033758 where: bonds (distance) C4'-P energy: -18.646 bonds (distance) P-C4' energy: -21.389 flat angles C4'-P-C4' energy: -31.644 flat angles P-C4'-P energy: -19.228 tors. eta vs tors. theta energy: -40.127 Dist. restrs. and SS energy: 7.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -491.663303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.663303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.505150 (E_RNA) where: Base-Base interactions energy: -362.922 where: short stacking energy: -140.245 Base-Backbone interact. energy: -0.317 local terms energy: -130.265861 where: bonds (distance) C4'-P energy: -22.833 bonds (distance) P-C4' energy: -19.407 flat angles C4'-P-C4' energy: -27.247 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: -37.023 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: 10, replica: 6 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -470.987776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.987776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.098761 (E_RNA) where: Base-Base interactions energy: -339.491 where: short stacking energy: -114.262 Base-Backbone interact. energy: -1.132 local terms energy: -133.475548 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -26.028 flat angles C4'-P-C4' energy: -26.527 flat angles P-C4'-P energy: -17.535 tors. eta vs tors. theta energy: -39.460 Dist. restrs. and SS energy: 3.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -588.062987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.062987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.301931 (E_RNA) where: Base-Base interactions energy: -428.926 where: short stacking energy: -166.401 Base-Backbone interact. energy: -0.001 local terms energy: -159.374694 where: bonds (distance) C4'-P energy: -19.053 bonds (distance) P-C4' energy: -31.416 flat angles C4'-P-C4' energy: -34.510 flat angles P-C4'-P energy: -24.145 tors. eta vs tors. theta energy: -50.250 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -588.354994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.354994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.580982 (E_RNA) where: Base-Base interactions energy: -425.036 where: short stacking energy: -168.354 Base-Backbone interact. energy: -0.001 local terms energy: -163.544416 where: bonds (distance) C4'-P energy: -27.716 bonds (distance) P-C4' energy: -27.622 flat angles C4'-P-C4' energy: -32.237 flat angles P-C4'-P energy: -23.950 tors. eta vs tors. theta energy: -52.020 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: 2 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -576.729637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.729637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.966702 (E_RNA) where: Base-Base interactions energy: -430.225 where: short stacking energy: -164.079 Base-Backbone interact. energy: -0.003 local terms energy: -148.124840 where: bonds (distance) C4'-P energy: -21.195 bonds (distance) P-C4' energy: -22.798 flat angles C4'-P-C4' energy: -30.898 flat angles P-C4'-P energy: -23.123 tors. eta vs tors. theta energy: -50.111 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.386 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -571.823268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.823268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.161166 (E_RNA) where: Base-Base interactions energy: -416.179 where: short stacking energy: -158.540 Base-Backbone interact. energy: -0.518 local terms energy: -155.464464 where: bonds (distance) C4'-P energy: -20.716 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -28.368 flat angles P-C4'-P energy: -26.888 tors. eta vs tors. theta energy: -50.135 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -577.976386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.976386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.660047 (E_RNA) where: Base-Base interactions energy: -422.237 where: short stacking energy: -158.493 Base-Backbone interact. energy: -0.001 local terms energy: -156.770508 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -29.099 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -24.739 tors. eta vs tors. theta energy: -50.493 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -555.158465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.158465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.431888 (E_RNA) where: Base-Base interactions energy: -416.913 where: short stacking energy: -161.130 Base-Backbone interact. energy: -0.003 local terms energy: -139.004368 where: bonds (distance) C4'-P energy: -22.940 bonds (distance) P-C4' energy: -18.223 flat angles C4'-P-C4' energy: -28.000 flat angles P-C4'-P energy: -20.990 tors. eta vs tors. theta energy: -48.850 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.489 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -501.126904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.126904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.888609 (E_RNA) where: Base-Base interactions energy: -373.621 where: short stacking energy: -137.838 Base-Backbone interact. energy: 1.281 local terms energy: -133.548400 where: bonds (distance) C4'-P energy: -23.936 bonds (distance) P-C4' energy: -23.917 flat angles C4'-P-C4' energy: -29.853 flat angles P-C4'-P energy: -17.023 tors. eta vs tors. theta energy: -38.820 Dist. restrs. and SS energy: 4.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -499.720851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.720851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.686821 (E_RNA) where: Base-Base interactions energy: -366.522 where: short stacking energy: -133.837 Base-Backbone interact. energy: -0.341 local terms energy: -134.823412 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -23.559 flat angles C4'-P-C4' energy: -30.756 flat angles P-C4'-P energy: -18.761 tors. eta vs tors. theta energy: -37.977 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: 9, replica: 7 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -484.228258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.228258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.876201 (E_RNA) where: Base-Base interactions energy: -352.789 where: short stacking energy: -126.229 Base-Backbone interact. energy: 0.167 local terms energy: -133.253538 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -21.274 flat angles C4'-P-C4' energy: -25.839 flat angles P-C4'-P energy: -20.827 tors. eta vs tors. theta energy: -39.895 Dist. restrs. and SS energy: 1.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -482.447597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.447597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.272157 (E_RNA) where: Base-Base interactions energy: -351.451 where: short stacking energy: -123.205 Base-Backbone interact. energy: 0.997 local terms energy: -132.817904 where: bonds (distance) C4'-P energy: -15.721 bonds (distance) P-C4' energy: -30.971 flat angles C4'-P-C4' energy: -26.571 flat angles P-C4'-P energy: -20.159 tors. eta vs tors. theta energy: -39.396 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -596.025513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.025513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.150270 (E_RNA) where: Base-Base interactions energy: -431.768 where: short stacking energy: -165.655 Base-Backbone interact. energy: -0.001 local terms energy: -164.683567 where: bonds (distance) C4'-P energy: -31.699 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -32.123 flat angles P-C4'-P energy: -24.634 tors. eta vs tors. theta energy: -49.954 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -577.446812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.446812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.574458 (E_RNA) where: Base-Base interactions energy: -424.287 where: short stacking energy: -166.310 Base-Backbone interact. energy: -0.001 local terms energy: -153.287034 where: bonds (distance) C4'-P energy: -28.583 bonds (distance) P-C4' energy: -21.048 flat angles C4'-P-C4' energy: -33.105 flat angles P-C4'-P energy: -20.321 tors. eta vs tors. theta energy: -50.230 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: 5 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -584.221349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.221349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.478289 (E_RNA) where: Base-Base interactions energy: -414.309 where: short stacking energy: -156.326 Base-Backbone interact. energy: -0.001 local terms energy: -170.167955 where: bonds (distance) C4'-P energy: -30.928 bonds (distance) P-C4' energy: -30.360 flat angles C4'-P-C4' energy: -31.080 flat angles P-C4'-P energy: -26.476 tors. eta vs tors. theta energy: -51.324 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: 200 Temperature: 1.050000 Total energy: -570.918201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.918201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.802126 (E_RNA) where: Base-Base interactions energy: -423.521 where: short stacking energy: -162.851 Base-Backbone interact. energy: -0.003 local terms energy: -148.277917 where: bonds (distance) C4'-P energy: -23.242 bonds (distance) P-C4' energy: -26.340 flat angles C4'-P-C4' energy: -30.199 flat angles P-C4'-P energy: -17.804 tors. eta vs tors. theta energy: -50.693 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: 5, replica: 9 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -570.252180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.252180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.486343 (E_RNA) where: Base-Base interactions energy: -408.872 where: short stacking energy: -159.369 Base-Backbone interact. energy: -1.031 local terms energy: -160.584025 where: bonds (distance) C4'-P energy: -33.820 bonds (distance) P-C4' energy: -23.975 flat angles C4'-P-C4' energy: -30.072 flat angles P-C4'-P energy: -24.098 tors. eta vs tors. theta energy: -48.619 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: 4 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -561.657597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.657597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.152288 (E_RNA) where: Base-Base interactions energy: -409.357 where: short stacking energy: -155.727 Base-Backbone interact. energy: -0.001 local terms energy: -152.948014 where: bonds (distance) C4'-P energy: -28.637 bonds (distance) P-C4' energy: -28.606 flat angles C4'-P-C4' energy: -27.373 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: -47.639 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -505.192458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.192458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.863123 (E_RNA) where: Base-Base interactions energy: -368.727 where: short stacking energy: -125.910 Base-Backbone interact. energy: -1.873 local terms energy: -135.264042 where: bonds (distance) C4'-P energy: -27.022 bonds (distance) P-C4' energy: -21.803 flat angles C4'-P-C4' energy: -25.438 flat angles P-C4'-P energy: -21.282 tors. eta vs tors. theta energy: -39.720 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -512.317298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.317298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.395525 (E_RNA) where: Base-Base interactions energy: -383.203 where: short stacking energy: -135.500 Base-Backbone interact. energy: -0.896 local terms energy: -129.297137 where: bonds (distance) C4'-P energy: -17.136 bonds (distance) P-C4' energy: -24.296 flat angles C4'-P-C4' energy: -30.640 flat angles P-C4'-P energy: -18.618 tors. eta vs tors. theta energy: -38.607 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -495.847966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.847966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.989010 (E_RNA) where: Base-Base interactions energy: -376.371 where: short stacking energy: -136.027 Base-Backbone interact. energy: 0.818 local terms energy: -121.435889 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -22.433 flat angles C4'-P-C4' energy: -21.923 flat angles P-C4'-P energy: -20.579 tors. eta vs tors. theta energy: -33.760 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -478.451419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.451419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.969191 (E_RNA) where: Base-Base interactions energy: -359.509 where: short stacking energy: -129.831 Base-Backbone interact. energy: -0.835 local terms energy: -119.624781 where: bonds (distance) C4'-P energy: -11.511 bonds (distance) P-C4' energy: -20.550 flat angles C4'-P-C4' energy: -28.723 flat angles P-C4'-P energy: -19.729 tors. eta vs tors. theta energy: -39.112 Dist. restrs. and SS energy: 1.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -587.083406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.083406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.555036 (E_RNA) where: Base-Base interactions energy: -421.985 where: short stacking energy: -163.221 Base-Backbone interact. energy: -0.001 local terms energy: -165.569039 where: bonds (distance) C4'-P energy: -26.197 bonds (distance) P-C4' energy: -33.147 flat angles C4'-P-C4' energy: -35.650 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: -47.263 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: 5 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -585.950476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.950476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.121810 (E_RNA) where: Base-Base interactions energy: -423.829 where: short stacking energy: -162.799 Base-Backbone interact. energy: -0.000 local terms energy: -162.292699 where: bonds (distance) C4'-P energy: -27.956 bonds (distance) P-C4' energy: -30.186 flat angles C4'-P-C4' energy: -32.747 flat angles P-C4'-P energy: -22.812 tors. eta vs tors. theta energy: -48.593 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -580.673438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.673438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.290318 (E_RNA) where: Base-Base interactions energy: -421.434 where: short stacking energy: -162.813 Base-Backbone interact. energy: -0.211 local terms energy: -159.644819 where: bonds (distance) C4'-P energy: -29.720 bonds (distance) P-C4' energy: -27.744 flat angles C4'-P-C4' energy: -27.916 flat angles P-C4'-P energy: -25.856 tors. eta vs tors. theta energy: -48.409 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -571.173681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.173681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.573074 (E_RNA) where: Base-Base interactions energy: -417.774 where: short stacking energy: -156.451 Base-Backbone interact. energy: -0.001 local terms energy: -153.797937 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -21.085 flat angles C4'-P-C4' energy: -33.015 flat angles P-C4'-P energy: -24.994 tors. eta vs tors. theta energy: -52.030 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -565.833768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.833768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.056225 (E_RNA) where: Base-Base interactions energy: -411.290 where: short stacking energy: -152.200 Base-Backbone interact. energy: -0.002 local terms energy: -155.233095 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -23.616 flat angles C4'-P-C4' energy: -32.311 flat angles P-C4'-P energy: -26.321 tors. eta vs tors. theta energy: -47.414 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.468 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -557.228203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.228203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.699481 (E_RNA) where: Base-Base interactions energy: -401.364 where: short stacking energy: -157.995 Base-Backbone interact. energy: -0.004 local terms energy: -156.331282 where: bonds (distance) C4'-P energy: -27.472 bonds (distance) P-C4' energy: -24.971 flat angles C4'-P-C4' energy: -30.594 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -49.206 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: 201 Temperature: 1.200000 Total energy: -508.832207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.832207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.316704 (E_RNA) where: Base-Base interactions energy: -367.837 where: short stacking energy: -135.428 Base-Backbone interact. energy: -0.391 local terms energy: -142.088387 where: bonds (distance) C4'-P energy: -18.684 bonds (distance) P-C4' energy: -32.544 flat angles C4'-P-C4' energy: -31.041 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: -38.557 Dist. restrs. and SS energy: 1.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -508.050092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.050092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.976610 (E_RNA) where: Base-Base interactions energy: -380.780 where: short stacking energy: -140.924 Base-Backbone interact. energy: 0.119 local terms energy: -134.315550 where: bonds (distance) C4'-P energy: -17.069 bonds (distance) P-C4' energy: -29.893 flat angles C4'-P-C4' energy: -29.176 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -36.342 Dist. restrs. and SS energy: 6.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -486.050848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.050848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.777613 (E_RNA) where: Base-Base interactions energy: -371.624 where: short stacking energy: -142.559 Base-Backbone interact. energy: 2.100 local terms energy: -117.253378 where: bonds (distance) C4'-P energy: -22.628 bonds (distance) P-C4' energy: -14.071 flat angles C4'-P-C4' energy: -19.221 flat angles P-C4'-P energy: -20.725 tors. eta vs tors. theta energy: -40.609 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -449.018112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.018112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.694441 (E_RNA) where: Base-Base interactions energy: -337.934 where: short stacking energy: -124.402 Base-Backbone interact. energy: 2.211 local terms energy: -117.971338 where: bonds (distance) C4'-P energy: -19.366 bonds (distance) P-C4' energy: -23.766 flat angles C4'-P-C4' energy: -26.558 flat angles P-C4'-P energy: -14.834 tors. eta vs tors. theta energy: -33.448 Dist. restrs. and SS energy: 4.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -589.745305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.745305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.270981 (E_RNA) where: Base-Base interactions energy: -431.233 where: short stacking energy: -166.423 Base-Backbone interact. energy: -0.257 local terms energy: -158.781192 where: bonds (distance) C4'-P energy: -25.892 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -32.045 flat angles P-C4'-P energy: -25.372 tors. eta vs tors. theta energy: -49.458 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -586.494850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.494850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.851229 (E_RNA) where: Base-Base interactions energy: -421.731 where: short stacking energy: -167.272 Base-Backbone interact. energy: -0.004 local terms energy: -165.115948 where: bonds (distance) C4'-P energy: -29.038 bonds (distance) P-C4' energy: -27.693 flat angles C4'-P-C4' energy: -31.987 flat angles P-C4'-P energy: -23.923 tors. eta vs tors. theta energy: -52.475 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -576.607986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.607986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.103567 (E_RNA) where: Base-Base interactions energy: -422.864 where: short stacking energy: -162.775 Base-Backbone interact. energy: -0.124 local terms energy: -154.116049 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -27.151 flat angles C4'-P-C4' energy: -30.790 flat angles P-C4'-P energy: -20.929 tors. eta vs tors. theta energy: -49.911 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -581.761235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.761235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.012428 (E_RNA) where: Base-Base interactions energy: -420.054 where: short stacking energy: -161.681 Base-Backbone interact. energy: -0.002 local terms energy: -161.955884 where: bonds (distance) C4'-P energy: -28.200 bonds (distance) P-C4' energy: -29.646 flat angles C4'-P-C4' energy: -31.738 flat angles P-C4'-P energy: -24.488 tors. eta vs tors. theta energy: -47.884 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -565.701835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.701835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.950934 (E_RNA) where: Base-Base interactions energy: -406.012 where: short stacking energy: -156.815 Base-Backbone interact. energy: -0.470 local terms energy: -159.468356 where: bonds (distance) C4'-P energy: -29.428 bonds (distance) P-C4' energy: -23.693 flat angles C4'-P-C4' energy: -31.321 flat angles P-C4'-P energy: -24.722 tors. eta vs tors. theta energy: -50.304 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -560.364887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.364887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.662781 (E_RNA) where: Base-Base interactions energy: -419.184 where: short stacking energy: -160.539 Base-Backbone interact. energy: -0.001 local terms energy: -141.478375 where: bonds (distance) C4'-P energy: -20.719 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -24.971 flat angles P-C4'-P energy: -20.690 tors. eta vs tors. theta energy: -47.190 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: 202 Temperature: 1.200000 Total energy: -509.186561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.186561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.586716 (E_RNA) where: Base-Base interactions energy: -378.931 where: short stacking energy: -138.364 Base-Backbone interact. energy: 0.029 local terms energy: -130.685467 where: bonds (distance) C4'-P energy: -18.454 bonds (distance) P-C4' energy: -28.345 flat angles C4'-P-C4' energy: -28.620 flat angles P-C4'-P energy: -20.680 tors. eta vs tors. theta energy: -34.586 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -497.310074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.310074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.794427 (E_RNA) where: Base-Base interactions energy: -381.248 where: short stacking energy: -140.469 Base-Backbone interact. energy: -1.481 local terms energy: -115.065788 where: bonds (distance) C4'-P energy: -29.026 bonds (distance) P-C4' energy: -17.433 flat angles C4'-P-C4' energy: -23.200 flat angles P-C4'-P energy: -7.133 tors. eta vs tors. theta energy: -38.273 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: 6 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -456.807175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.807175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.510876 (E_RNA) where: Base-Base interactions energy: -342.101 where: short stacking energy: -122.207 Base-Backbone interact. energy: 0.970 local terms energy: -120.380359 where: bonds (distance) C4'-P energy: -19.810 bonds (distance) P-C4' energy: -26.632 flat angles C4'-P-C4' energy: -26.965 flat angles P-C4'-P energy: -13.083 tors. eta vs tors. theta energy: -33.891 Dist. restrs. and SS energy: 4.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -483.271797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.271797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.064708 (E_RNA) where: Base-Base interactions energy: -356.469 where: short stacking energy: -134.242 Base-Backbone interact. energy: -1.042 local terms energy: -130.553982 where: bonds (distance) C4'-P energy: -19.897 bonds (distance) P-C4' energy: -27.752 flat angles C4'-P-C4' energy: -30.296 flat angles P-C4'-P energy: -15.375 tors. eta vs tors. theta energy: -37.233 Dist. restrs. and SS energy: 4.793 (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: 10 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -587.236067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.236067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.395402 (E_RNA) where: Base-Base interactions energy: -423.975 where: short stacking energy: -163.199 Base-Backbone interact. energy: -0.001 local terms energy: -163.419274 where: bonds (distance) C4'-P energy: -21.904 bonds (distance) P-C4' energy: -31.662 flat angles C4'-P-C4' energy: -32.363 flat angles P-C4'-P energy: -26.271 tors. eta vs tors. theta energy: -51.220 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: 9 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -580.535443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.535443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.715224 (E_RNA) where: Base-Base interactions energy: -419.454 where: short stacking energy: -159.741 Base-Backbone interact. energy: -0.594 local terms energy: -161.337789 where: bonds (distance) C4'-P energy: -25.453 bonds (distance) P-C4' energy: -27.988 flat angles C4'-P-C4' energy: -31.774 flat angles P-C4'-P energy: -26.380 tors. eta vs tors. theta energy: -49.742 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.671 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -592.314184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.314184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.644381 (E_RNA) where: Base-Base interactions energy: -430.680 where: short stacking energy: -165.902 Base-Backbone interact. energy: -0.361 local terms energy: -161.603927 where: bonds (distance) C4'-P energy: -22.162 bonds (distance) P-C4' energy: -32.271 flat angles C4'-P-C4' energy: -33.481 flat angles P-C4'-P energy: -24.361 tors. eta vs tors. theta energy: -49.330 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -580.325383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.325383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.471891 (E_RNA) where: Base-Base interactions energy: -423.030 where: short stacking energy: -166.124 Base-Backbone interact. energy: -0.000 local terms energy: -157.441257 where: bonds (distance) C4'-P energy: -28.139 bonds (distance) P-C4' energy: -22.276 flat angles C4'-P-C4' energy: -30.016 flat angles P-C4'-P energy: -26.057 tors. eta vs tors. theta energy: -50.953 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -563.854228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.854228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.069497 (E_RNA) where: Base-Base interactions energy: -416.237 where: short stacking energy: -161.329 Base-Backbone interact. energy: -0.001 local terms energy: -147.831260 where: bonds (distance) C4'-P energy: -19.810 bonds (distance) P-C4' energy: -29.012 flat angles C4'-P-C4' energy: -32.189 flat angles P-C4'-P energy: -19.842 tors. eta vs tors. theta energy: -46.979 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -567.225472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.225472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.095025 (E_RNA) where: Base-Base interactions energy: -409.320 where: short stacking energy: -160.881 Base-Backbone interact. energy: -0.486 local terms energy: -158.288803 where: bonds (distance) C4'-P energy: -25.192 bonds (distance) P-C4' energy: -27.177 flat angles C4'-P-C4' energy: -32.533 flat angles P-C4'-P energy: -24.103 tors. eta vs tors. theta energy: -49.284 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -523.722416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.722416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.045104 (E_RNA) where: Base-Base interactions energy: -378.790 where: short stacking energy: -141.325 Base-Backbone interact. energy: -1.186 local terms energy: -145.069170 where: bonds (distance) C4'-P energy: -24.079 bonds (distance) P-C4' energy: -25.440 flat angles C4'-P-C4' energy: -33.080 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -39.764 Dist. restrs. and SS energy: 1.323 (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: 1 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -500.780256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.780256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.525281 (E_RNA) where: Base-Base interactions energy: -363.202 where: short stacking energy: -132.106 Base-Backbone interact. energy: 1.528 local terms energy: -139.851140 where: bonds (distance) C4'-P energy: -29.463 bonds (distance) P-C4' energy: -19.105 flat angles C4'-P-C4' energy: -27.340 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: -40.161 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -450.740314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.740314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.297293 (E_RNA) where: Base-Base interactions energy: -349.702 where: short stacking energy: -120.612 Base-Backbone interact. energy: -1.094 local terms energy: -104.500631 where: bonds (distance) C4'-P energy: -8.885 bonds (distance) P-C4' energy: -20.125 flat angles C4'-P-C4' energy: -22.563 flat angles P-C4'-P energy: -16.023 tors. eta vs tors. theta energy: -36.904 Dist. restrs. and SS energy: 4.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -486.293279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.293279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.679616 (E_RNA) where: Base-Base interactions energy: -358.054 where: short stacking energy: -133.409 Base-Backbone interact. energy: -1.636 local terms energy: -129.989630 where: bonds (distance) C4'-P energy: -19.768 bonds (distance) P-C4' energy: -27.510 flat angles C4'-P-C4' energy: -27.913 flat angles P-C4'-P energy: -16.810 tors. eta vs tors. theta energy: -37.988 Dist. restrs. and SS energy: 3.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -600.753897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.753897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.079559 (E_RNA) where: Base-Base interactions energy: -427.331 where: short stacking energy: -160.659 Base-Backbone interact. energy: -0.003 local terms energy: -173.745880 where: bonds (distance) C4'-P energy: -25.644 bonds (distance) P-C4' energy: -34.870 flat angles C4'-P-C4' energy: -36.625 flat angles P-C4'-P energy: -24.873 tors. eta vs tors. theta energy: -51.734 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: 9 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -582.276319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.276319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.247077 (E_RNA) where: Base-Base interactions energy: -416.388 where: short stacking energy: -157.576 Base-Backbone interact. energy: -0.159 local terms energy: -167.115581 where: bonds (distance) C4'-P energy: -27.595 bonds (distance) P-C4' energy: -31.441 flat angles C4'-P-C4' energy: -30.953 flat angles P-C4'-P energy: -26.372 tors. eta vs tors. theta energy: -50.755 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -579.767263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.767263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.045797 (E_RNA) where: Base-Base interactions energy: -423.657 where: short stacking energy: -164.162 Base-Backbone interact. energy: -0.290 local terms energy: -156.099001 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -28.095 flat angles C4'-P-C4' energy: -27.821 flat angles P-C4'-P energy: -21.476 tors. eta vs tors. theta energy: -51.479 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: 5 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -576.096206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.096206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.262198 (E_RNA) where: Base-Base interactions energy: -420.553 where: short stacking energy: -164.557 Base-Backbone interact. energy: -0.010 local terms energy: -155.700053 where: bonds (distance) C4'-P energy: -21.363 bonds (distance) P-C4' energy: -27.563 flat angles C4'-P-C4' energy: -32.138 flat angles P-C4'-P energy: -24.448 tors. eta vs tors. theta energy: -50.188 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -560.403555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.403555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.563156 (E_RNA) where: Base-Base interactions energy: -410.393 where: short stacking energy: -154.809 Base-Backbone interact. energy: -0.438 local terms energy: -149.731862 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -27.128 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: -45.842 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -574.681057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.681057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.030479 (E_RNA) where: Base-Base interactions energy: -418.891 where: short stacking energy: -162.061 Base-Backbone interact. energy: -0.220 local terms energy: -155.920263 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -28.303 flat angles C4'-P-C4' energy: -28.045 flat angles P-C4'-P energy: -24.720 tors. eta vs tors. theta energy: -50.037 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: 204 Temperature: 1.200000 Total energy: -500.650480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.650480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.853791 (E_RNA) where: Base-Base interactions energy: -371.767 where: short stacking energy: -141.512 Base-Backbone interact. energy: -0.136 local terms energy: -129.950738 where: bonds (distance) C4'-P energy: -18.595 bonds (distance) P-C4' energy: -22.234 flat angles C4'-P-C4' energy: -31.493 flat angles P-C4'-P energy: -15.695 tors. eta vs tors. theta energy: -41.934 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -498.744982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.744982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.512524 (E_RNA) where: Base-Base interactions energy: -372.230 where: short stacking energy: -134.079 Base-Backbone interact. energy: 0.241 local terms energy: -127.523944 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -28.050 flat angles C4'-P-C4' energy: -22.135 flat angles P-C4'-P energy: -14.564 tors. eta vs tors. theta energy: -36.411 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: 9, replica: 8 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -510.169058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.169058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.080274 (E_RNA) where: Base-Base interactions energy: -370.219 where: short stacking energy: -141.858 Base-Backbone interact. energy: -0.645 local terms energy: -143.216365 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -29.216 flat angles P-C4'-P energy: -19.570 tors. eta vs tors. theta energy: -39.179 Dist. restrs. and SS energy: 3.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -444.340507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.340507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.564781 (E_RNA) where: Base-Base interactions energy: -323.453 where: short stacking energy: -122.018 Base-Backbone interact. energy: -0.586 local terms energy: -127.525265 where: bonds (distance) C4'-P energy: -19.714 bonds (distance) P-C4' energy: -24.433 flat angles C4'-P-C4' energy: -24.671 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -38.333 Dist. restrs. and SS energy: 7.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -596.198124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.198124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.497522 (E_RNA) where: Base-Base interactions energy: -426.804 where: short stacking energy: -164.841 Base-Backbone interact. energy: -0.025 local terms energy: -169.668185 where: bonds (distance) C4'-P energy: -29.898 bonds (distance) P-C4' energy: -31.239 flat angles C4'-P-C4' energy: -34.881 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -49.967 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -589.142966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.142966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.901736 (E_RNA) where: Base-Base interactions energy: -428.445 where: short stacking energy: -167.703 Base-Backbone interact. energy: -0.002 local terms energy: -161.454416 where: bonds (distance) C4'-P energy: -25.892 bonds (distance) P-C4' energy: -30.307 flat angles C4'-P-C4' energy: -33.183 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -50.518 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -577.790544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.790544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.864197 (E_RNA) where: Base-Base interactions energy: -409.192 where: short stacking energy: -161.948 Base-Backbone interact. energy: -0.001 local terms energy: -169.670686 where: bonds (distance) C4'-P energy: -32.398 bonds (distance) P-C4' energy: -33.461 flat angles C4'-P-C4' energy: -32.303 flat angles P-C4'-P energy: -23.626 tors. eta vs tors. theta energy: -47.882 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: 4, replica: 5 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -575.302504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.302504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.356966 (E_RNA) where: Base-Base interactions energy: -425.616 where: short stacking energy: -169.446 Base-Backbone interact. energy: -0.001 local terms energy: -149.739873 where: bonds (distance) C4'-P energy: -26.040 bonds (distance) P-C4' energy: -23.325 flat angles C4'-P-C4' energy: -28.400 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -48.156 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: 3 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -563.660569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.660569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.959130 (E_RNA) where: Base-Base interactions energy: -420.310 where: short stacking energy: -161.018 Base-Backbone interact. energy: -0.165 local terms energy: -143.483578 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -21.452 flat angles C4'-P-C4' energy: -27.839 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: -48.195 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -551.577973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.577973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.830270 (E_RNA) where: Base-Base interactions energy: -409.862 where: short stacking energy: -156.792 Base-Backbone interact. energy: -0.243 local terms energy: -141.725750 where: bonds (distance) C4'-P energy: -20.654 bonds (distance) P-C4' energy: -21.255 flat angles C4'-P-C4' energy: -25.336 flat angles P-C4'-P energy: -24.949 tors. eta vs tors. theta energy: -49.532 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: 7, replica: 1 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -515.184751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.184751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.812005 (E_RNA) where: Base-Base interactions energy: -378.351 where: short stacking energy: -134.110 Base-Backbone interact. energy: -0.301 local terms energy: -137.159727 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -25.053 flat angles C4'-P-C4' energy: -28.376 flat angles P-C4'-P energy: -22.962 tors. eta vs tors. theta energy: -35.034 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -501.082345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.082345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.536331 (E_RNA) where: Base-Base interactions energy: -379.315 where: short stacking energy: -139.375 Base-Backbone interact. energy: -0.537 local terms energy: -121.683594 where: bonds (distance) C4'-P energy: -20.546 bonds (distance) P-C4' energy: -16.937 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -15.667 tors. eta vs tors. theta energy: -38.660 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: 9, replica: 7 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -490.400651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.400651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.275206 (E_RNA) where: Base-Base interactions energy: -362.565 where: short stacking energy: -136.763 Base-Backbone interact. energy: 0.689 local terms energy: -129.398407 where: bonds (distance) C4'-P energy: -17.123 bonds (distance) P-C4' energy: -29.083 flat angles C4'-P-C4' energy: -29.403 flat angles P-C4'-P energy: -15.921 tors. eta vs tors. theta energy: -37.869 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -442.978414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.978414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.403908 (E_RNA) where: Base-Base interactions energy: -341.140 where: short stacking energy: -122.240 Base-Backbone interact. energy: -0.851 local terms energy: -103.413166 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -19.981 flat angles C4'-P-C4' energy: -22.359 flat angles P-C4'-P energy: -6.818 tors. eta vs tors. theta energy: -30.309 Dist. restrs. and SS energy: 2.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -599.486024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.486024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.748632 (E_RNA) where: Base-Base interactions energy: -428.563 where: short stacking energy: -165.778 Base-Backbone interact. energy: -0.002 local terms energy: -171.184132 where: bonds (distance) C4'-P energy: -28.653 bonds (distance) P-C4' energy: -30.029 flat angles C4'-P-C4' energy: -34.700 flat angles P-C4'-P energy: -27.123 tors. eta vs tors. theta energy: -50.679 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -589.374327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.374327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.920720 (E_RNA) where: Base-Base interactions energy: -423.189 where: short stacking energy: -164.561 Base-Backbone interact. energy: -0.049 local terms energy: -166.985255 where: bonds (distance) C4'-P energy: -28.553 bonds (distance) P-C4' energy: -32.974 flat angles C4'-P-C4' energy: -31.569 flat angles P-C4'-P energy: -24.196 tors. eta vs tors. theta energy: -49.693 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.303 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -586.203152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.203152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.439589 (E_RNA) where: Base-Base interactions energy: -427.392 where: short stacking energy: -165.339 Base-Backbone interact. energy: -0.289 local terms energy: -158.758930 where: bonds (distance) C4'-P energy: -23.709 bonds (distance) P-C4' energy: -24.473 flat angles C4'-P-C4' energy: -34.766 flat angles P-C4'-P energy: -25.169 tors. eta vs tors. theta energy: -50.642 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: 9 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -570.609296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.609296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.970954 (E_RNA) where: Base-Base interactions energy: -416.749 where: short stacking energy: -164.809 Base-Backbone interact. energy: -0.006 local terms energy: -154.216526 where: bonds (distance) C4'-P energy: -27.519 bonds (distance) P-C4' energy: -18.695 flat angles C4'-P-C4' energy: -32.839 flat angles P-C4'-P energy: -25.747 tors. eta vs tors. theta energy: -49.416 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: 3 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -566.746795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.746795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.944609 (E_RNA) where: Base-Base interactions energy: -417.485 where: short stacking energy: -160.813 Base-Backbone interact. energy: -0.001 local terms energy: -149.458469 where: bonds (distance) C4'-P energy: -21.690 bonds (distance) P-C4' energy: -25.839 flat angles C4'-P-C4' energy: -30.744 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -47.330 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: 2 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -548.364374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.364374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.568067 (E_RNA) where: Base-Base interactions energy: -397.313 where: short stacking energy: -151.372 Base-Backbone interact. energy: -0.050 local terms energy: -151.204866 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -26.917 flat angles C4'-P-C4' energy: -25.772 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -49.474 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: 8 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -519.441466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.441466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.556162 (E_RNA) where: Base-Base interactions energy: -378.297 where: short stacking energy: -145.134 Base-Backbone interact. energy: -1.453 local terms energy: -140.806642 where: bonds (distance) C4'-P energy: -19.418 bonds (distance) P-C4' energy: -26.468 flat angles C4'-P-C4' energy: -33.083 flat angles P-C4'-P energy: -22.920 tors. eta vs tors. theta energy: -38.918 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -493.754966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.754966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.469490 (E_RNA) where: Base-Base interactions energy: -364.451 where: short stacking energy: -135.471 Base-Backbone interact. energy: -0.488 local terms energy: -130.530614 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -25.421 flat angles C4'-P-C4' energy: -23.938 flat angles P-C4'-P energy: -22.517 tors. eta vs tors. theta energy: -35.318 Dist. restrs. and SS energy: 1.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -460.697319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.697319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.952083 (E_RNA) where: Base-Base interactions energy: -350.423 where: short stacking energy: -127.494 Base-Backbone interact. energy: 1.230 local terms energy: -113.759617 where: bonds (distance) C4'-P energy: -20.190 bonds (distance) P-C4' energy: -20.898 flat angles C4'-P-C4' energy: -22.065 flat angles P-C4'-P energy: -14.115 tors. eta vs tors. theta energy: -36.491 Dist. restrs. and SS energy: 2.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -493.570935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.570935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.641348 (E_RNA) where: Base-Base interactions energy: -367.039 where: short stacking energy: -141.719 Base-Backbone interact. energy: 0.228 local terms energy: -131.831070 where: bonds (distance) C4'-P energy: -23.417 bonds (distance) P-C4' energy: -30.720 flat angles C4'-P-C4' energy: -23.096 flat angles P-C4'-P energy: -13.615 tors. eta vs tors. theta energy: -40.983 Dist. restrs. and SS energy: 5.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -594.662147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.662147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.730481 (E_RNA) where: Base-Base interactions energy: -431.064 where: short stacking energy: -166.228 Base-Backbone interact. energy: -0.001 local terms energy: -163.665462 where: bonds (distance) C4'-P energy: -28.604 bonds (distance) P-C4' energy: -29.475 flat angles C4'-P-C4' energy: -32.251 flat angles P-C4'-P energy: -23.498 tors. eta vs tors. theta energy: -49.838 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: 207 Temperature: 0.950000 Total energy: -595.102348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.102348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.828072 (E_RNA) where: Base-Base interactions energy: -435.545 where: short stacking energy: -167.580 Base-Backbone interact. energy: -0.001 local terms energy: -160.282854 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -26.949 flat angles C4'-P-C4' energy: -33.701 flat angles P-C4'-P energy: -26.834 tors. eta vs tors. theta energy: -48.722 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: 3, replica: 10 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -578.039360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.039360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.225798 (E_RNA) where: Base-Base interactions energy: -422.484 where: short stacking energy: -161.641 Base-Backbone interact. energy: -0.010 local terms energy: -155.731056 where: bonds (distance) C4'-P energy: -30.090 bonds (distance) P-C4' energy: -24.246 flat angles C4'-P-C4' energy: -30.960 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -48.843 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: 3 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -574.953769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.953769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.359317 (E_RNA) where: Base-Base interactions energy: -420.901 where: short stacking energy: -163.075 Base-Backbone interact. energy: -0.003 local terms energy: -154.455691 where: bonds (distance) C4'-P energy: -24.420 bonds (distance) P-C4' energy: -27.633 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -19.462 tors. eta vs tors. theta energy: -51.310 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -561.986122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.986122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.149171 (E_RNA) where: Base-Base interactions energy: -416.120 where: short stacking energy: -154.562 Base-Backbone interact. energy: -0.630 local terms energy: -145.398630 where: bonds (distance) C4'-P energy: -22.406 bonds (distance) P-C4' energy: -18.356 flat angles C4'-P-C4' energy: -32.433 flat angles P-C4'-P energy: -24.335 tors. eta vs tors. theta energy: -47.868 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -521.224594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.224594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.866780 (E_RNA) where: Base-Base interactions energy: -382.243 where: short stacking energy: -137.401 Base-Backbone interact. energy: -0.521 local terms energy: -139.102823 where: bonds (distance) C4'-P energy: -30.168 bonds (distance) P-C4' energy: -20.042 flat angles C4'-P-C4' energy: -30.478 flat angles P-C4'-P energy: -20.277 tors. eta vs tors. theta energy: -38.138 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: 2 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -541.271671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.271671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.825268 (E_RNA) where: Base-Base interactions energy: -409.571 where: short stacking energy: -160.234 Base-Backbone interact. energy: -0.005 local terms energy: -132.249683 where: bonds (distance) C4'-P energy: -24.592 bonds (distance) P-C4' energy: -18.728 flat angles C4'-P-C4' energy: -25.927 flat angles P-C4'-P energy: -16.949 tors. eta vs tors. theta energy: -46.053 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: 6 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -476.652726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.652726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.161982 (E_RNA) where: Base-Base interactions energy: -346.903 where: short stacking energy: -126.661 Base-Backbone interact. energy: 0.550 local terms energy: -132.808242 where: bonds (distance) C4'-P energy: -26.381 bonds (distance) P-C4' energy: -23.734 flat angles C4'-P-C4' energy: -27.771 flat angles P-C4'-P energy: -16.931 tors. eta vs tors. theta energy: -37.991 Dist. restrs. and SS energy: 2.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -489.935036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.935036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.061002 (E_RNA) where: Base-Base interactions energy: -356.619 where: short stacking energy: -129.774 Base-Backbone interact. energy: 0.214 local terms energy: -135.655199 where: bonds (distance) C4'-P energy: -22.210 bonds (distance) P-C4' energy: -25.452 flat angles C4'-P-C4' energy: -27.071 flat angles P-C4'-P energy: -22.623 tors. eta vs tors. theta energy: -38.299 Dist. restrs. and SS energy: 2.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -482.920778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.920778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.610798 (E_RNA) where: Base-Base interactions energy: -349.342 where: short stacking energy: -135.912 Base-Backbone interact. energy: -0.224 local terms energy: -138.044857 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -27.058 flat angles C4'-P-C4' energy: -29.689 flat angles P-C4'-P energy: -21.619 tors. eta vs tors. theta energy: -36.972 Dist. restrs. and SS energy: 4.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -602.656936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.656936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.800726 (E_RNA) where: Base-Base interactions energy: -431.287 where: short stacking energy: -167.269 Base-Backbone interact. energy: -0.013 local terms energy: -171.625547 where: bonds (distance) C4'-P energy: -29.639 bonds (distance) P-C4' energy: -30.455 flat angles C4'-P-C4' energy: -34.939 flat angles P-C4'-P energy: -24.122 tors. eta vs tors. theta energy: -52.470 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -592.535929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.535929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.869502 (E_RNA) where: Base-Base interactions energy: -424.841 where: short stacking energy: -166.225 Base-Backbone interact. energy: -0.357 local terms energy: -167.671304 where: bonds (distance) C4'-P energy: -30.068 bonds (distance) P-C4' energy: -25.680 flat angles C4'-P-C4' energy: -36.220 flat angles P-C4'-P energy: -24.684 tors. eta vs tors. theta energy: -51.020 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -583.557068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.557068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.693195 (E_RNA) where: Base-Base interactions energy: -427.709 where: short stacking energy: -166.963 Base-Backbone interact. energy: -0.333 local terms energy: -155.651711 where: bonds (distance) C4'-P energy: -29.210 bonds (distance) P-C4' energy: -19.495 flat angles C4'-P-C4' energy: -32.438 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -51.551 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -574.666829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.666829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.271415 (E_RNA) where: Base-Base interactions energy: -419.868 where: short stacking energy: -165.409 Base-Backbone interact. energy: -0.001 local terms energy: -155.402066 where: bonds (distance) C4'-P energy: -18.401 bonds (distance) P-C4' energy: -23.144 flat angles C4'-P-C4' energy: -33.274 flat angles P-C4'-P energy: -27.629 tors. eta vs tors. theta energy: -52.955 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -525.918615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.918615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.229807 (E_RNA) where: Base-Base interactions energy: -383.284 where: short stacking energy: -141.198 Base-Backbone interact. energy: -0.859 local terms energy: -143.086935 where: bonds (distance) C4'-P energy: -23.588 bonds (distance) P-C4' energy: -29.933 flat angles C4'-P-C4' energy: -28.599 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -39.978 Dist. restrs. and SS energy: 1.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -559.443668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.443668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.899846 (E_RNA) where: Base-Base interactions energy: -409.528 where: short stacking energy: -156.405 Base-Backbone interact. energy: -0.001 local terms energy: -150.370334 where: bonds (distance) C4'-P energy: -24.114 bonds (distance) P-C4' energy: -23.191 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -48.921 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -546.744215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.744215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.255012 (E_RNA) where: Base-Base interactions energy: -397.452 where: short stacking energy: -150.789 Base-Backbone interact. energy: -0.001 local terms energy: -149.802719 where: bonds (distance) C4'-P energy: -27.318 bonds (distance) P-C4' energy: -28.050 flat angles C4'-P-C4' energy: -28.248 flat angles P-C4'-P energy: -18.255 tors. eta vs tors. theta energy: -47.931 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -482.352718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.352718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.853353 (E_RNA) where: Base-Base interactions energy: -356.455 where: short stacking energy: -132.392 Base-Backbone interact. energy: -0.404 local terms energy: -129.994562 where: bonds (distance) C4'-P energy: -31.564 bonds (distance) P-C4' energy: -23.974 flat angles C4'-P-C4' energy: -22.120 flat angles P-C4'-P energy: -16.367 tors. eta vs tors. theta energy: -35.968 Dist. restrs. and SS energy: 4.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -483.613163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.613163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.955424 (E_RNA) where: Base-Base interactions energy: -377.664 where: short stacking energy: -136.225 Base-Backbone interact. energy: -0.513 local terms energy: -106.778201 where: bonds (distance) C4'-P energy: -13.171 bonds (distance) P-C4' energy: -21.132 flat angles C4'-P-C4' energy: -21.765 flat angles P-C4'-P energy: -14.230 tors. eta vs tors. theta energy: -36.481 Dist. restrs. and SS energy: 1.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -487.798829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.798829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.935337 (E_RNA) where: Base-Base interactions energy: -364.624 where: short stacking energy: -128.437 Base-Backbone interact. energy: 1.442 local terms energy: -125.753407 where: bonds (distance) C4'-P energy: -20.514 bonds (distance) P-C4' energy: -19.668 flat angles C4'-P-C4' energy: -30.486 flat angles P-C4'-P energy: -15.946 tors. eta vs tors. theta energy: -39.140 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -602.598915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.598915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.764457 (E_RNA) where: Base-Base interactions energy: -436.455 where: short stacking energy: -165.278 Base-Backbone interact. energy: -0.001 local terms energy: -168.351048 where: bonds (distance) C4'-P energy: -28.723 bonds (distance) P-C4' energy: -31.437 flat angles C4'-P-C4' energy: -32.230 flat angles P-C4'-P energy: -24.662 tors. eta vs tors. theta energy: -51.299 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.043 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -583.911243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.911243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.326858 (E_RNA) where: Base-Base interactions energy: -424.315 where: short stacking energy: -163.654 Base-Backbone interact. energy: 0.265 local terms energy: -160.276503 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -29.959 flat angles C4'-P-C4' energy: -31.323 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -49.202 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -584.952183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.952183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.233639 (E_RNA) where: Base-Base interactions energy: -427.116 where: short stacking energy: -163.566 Base-Backbone interact. energy: -0.240 local terms energy: -157.878360 where: bonds (distance) C4'-P energy: -23.764 bonds (distance) P-C4' energy: -28.695 flat angles C4'-P-C4' energy: -32.792 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -51.029 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -582.385570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.385570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.025005 (E_RNA) where: Base-Base interactions energy: -419.569 where: short stacking energy: -162.672 Base-Backbone interact. energy: -0.409 local terms energy: -163.047293 where: bonds (distance) C4'-P energy: -26.497 bonds (distance) P-C4' energy: -25.948 flat angles C4'-P-C4' energy: -34.803 flat angles P-C4'-P energy: -26.773 tors. eta vs tors. theta energy: -49.026 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -527.605179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.605179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.212259 (E_RNA) where: Base-Base interactions energy: -388.014 where: short stacking energy: -144.375 Base-Backbone interact. energy: 1.524 local terms energy: -141.722411 where: bonds (distance) C4'-P energy: -23.462 bonds (distance) P-C4' energy: -29.164 flat angles C4'-P-C4' energy: -28.961 flat angles P-C4'-P energy: -19.871 tors. eta vs tors. theta energy: -40.264 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: 6, replica: 9 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -560.066423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.066423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.246061 (E_RNA) where: Base-Base interactions energy: -409.413 where: short stacking energy: -158.090 Base-Backbone interact. energy: -0.002 local terms energy: -150.830999 where: bonds (distance) C4'-P energy: -23.078 bonds (distance) P-C4' energy: -27.107 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -49.124 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: 2 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -530.800042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.800042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.417549 (E_RNA) where: Base-Base interactions energy: -398.905 where: short stacking energy: -151.692 Base-Backbone interact. energy: -0.002 local terms energy: -133.509768 where: bonds (distance) C4'-P energy: -25.540 bonds (distance) P-C4' energy: -23.576 flat angles C4'-P-C4' energy: -20.715 flat angles P-C4'-P energy: -16.838 tors. eta vs tors. theta energy: -46.840 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: 7 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -491.066090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.066090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.122661 (E_RNA) where: Base-Base interactions energy: -367.268 where: short stacking energy: -133.031 Base-Backbone interact. energy: 0.608 local terms energy: -128.462814 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -17.881 flat angles C4'-P-C4' energy: -28.537 flat angles P-C4'-P energy: -19.576 tors. eta vs tors. theta energy: -39.182 Dist. restrs. and SS energy: 4.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -477.558211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.558211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.363922 (E_RNA) where: Base-Base interactions energy: -359.119 where: short stacking energy: -135.244 Base-Backbone interact. energy: 1.847 local terms energy: -122.091935 where: bonds (distance) C4'-P energy: -19.757 bonds (distance) P-C4' energy: -17.409 flat angles C4'-P-C4' energy: -25.843 flat angles P-C4'-P energy: -19.644 tors. eta vs tors. theta energy: -39.439 Dist. restrs. and SS energy: 1.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -507.718560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.718560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.139940 (E_RNA) where: Base-Base interactions energy: -370.246 where: short stacking energy: -136.697 Base-Backbone interact. energy: -0.908 local terms energy: -136.986351 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -25.546 flat angles C4'-P-C4' energy: -26.798 flat angles P-C4'-P energy: -20.858 tors. eta vs tors. theta energy: -38.842 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -586.226929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.226929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.917113 (E_RNA) where: Base-Base interactions energy: -419.232 where: short stacking energy: -162.500 Base-Backbone interact. energy: -0.009 local terms energy: -167.676210 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -32.594 flat angles C4'-P-C4' energy: -35.273 flat angles P-C4'-P energy: -21.714 tors. eta vs tors. theta energy: -50.788 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -591.690490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.690490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.958053 (E_RNA) where: Base-Base interactions energy: -424.107 where: short stacking energy: -166.677 Base-Backbone interact. energy: -0.577 local terms energy: -167.274161 where: bonds (distance) C4'-P energy: -32.466 bonds (distance) P-C4' energy: -32.139 flat angles C4'-P-C4' energy: -28.644 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: -51.749 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: 10 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -583.891832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.891832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.196237 (E_RNA) where: Base-Base interactions energy: -422.381 where: short stacking energy: -166.766 Base-Backbone interact. energy: -0.000 local terms energy: -162.065123 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -24.945 flat angles C4'-P-C4' energy: -36.596 flat angles P-C4'-P energy: -27.368 tors. eta vs tors. theta energy: -48.261 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -564.518382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.518382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.930108 (E_RNA) where: Base-Base interactions energy: -411.701 where: short stacking energy: -153.223 Base-Backbone interact. energy: -0.003 local terms energy: -153.226119 where: bonds (distance) C4'-P energy: -25.671 bonds (distance) P-C4' energy: -26.024 flat angles C4'-P-C4' energy: -27.981 flat angles P-C4'-P energy: -23.146 tors. eta vs tors. theta energy: -50.404 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -568.718104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.718104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.915453 (E_RNA) where: Base-Base interactions energy: -419.273 where: short stacking energy: -159.463 Base-Backbone interact. energy: -0.502 local terms energy: -149.140478 where: bonds (distance) C4'-P energy: -21.688 bonds (distance) P-C4' energy: -19.926 flat angles C4'-P-C4' energy: -34.801 flat angles P-C4'-P energy: -23.173 tors. eta vs tors. theta energy: -49.553 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: 6, replica: 8 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -510.535411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.535411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.093063 (E_RNA) where: Base-Base interactions energy: -376.103 where: short stacking energy: -143.155 Base-Backbone interact. energy: -0.191 local terms energy: -136.799734 where: bonds (distance) C4'-P energy: -20.039 bonds (distance) P-C4' energy: -32.719 flat angles C4'-P-C4' energy: -28.054 flat angles P-C4'-P energy: -18.836 tors. eta vs tors. theta energy: -37.151 Dist. restrs. and SS energy: 2.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -503.355872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.355872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.721833 (E_RNA) where: Base-Base interactions energy: -374.865 where: short stacking energy: -142.321 Base-Backbone interact. energy: 2.837 local terms energy: -134.694368 where: bonds (distance) C4'-P energy: -25.155 bonds (distance) P-C4' energy: -17.854 flat angles C4'-P-C4' energy: -30.082 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: -39.764 Dist. restrs. and SS energy: 3.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -544.134059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.134059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.306237 (E_RNA) where: Base-Base interactions energy: -407.177 where: short stacking energy: -152.933 Base-Backbone interact. energy: -0.290 local terms energy: -136.838682 where: bonds (distance) C4'-P energy: -19.544 bonds (distance) P-C4' energy: -24.859 flat angles C4'-P-C4' energy: -25.211 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -46.892 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -488.627111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.627111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.064941 (E_RNA) where: Base-Base interactions energy: -363.767 where: short stacking energy: -134.808 Base-Backbone interact. energy: -0.204 local terms energy: -127.093732 where: bonds (distance) C4'-P energy: -18.803 bonds (distance) P-C4' energy: -23.379 flat angles C4'-P-C4' energy: -21.626 flat angles P-C4'-P energy: -22.178 tors. eta vs tors. theta energy: -41.107 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: 10, replica: 1 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -483.440218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.440218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.062899 (E_RNA) where: Base-Base interactions energy: -363.731 where: short stacking energy: -136.961 Base-Backbone interact. energy: -0.872 local terms energy: -124.459724 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -21.069 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -14.651 tors. eta vs tors. theta energy: -36.192 Dist. restrs. and SS energy: 5.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -589.156223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.156223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.603759 (E_RNA) where: Base-Base interactions energy: -431.594 where: short stacking energy: -162.084 Base-Backbone interact. energy: -0.043 local terms energy: -157.967415 where: bonds (distance) C4'-P energy: -25.763 bonds (distance) P-C4' energy: -21.167 flat angles C4'-P-C4' energy: -36.128 flat angles P-C4'-P energy: -24.258 tors. eta vs tors. theta energy: -50.651 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -594.143522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.143522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.327189 (E_RNA) where: Base-Base interactions energy: -430.835 where: short stacking energy: -164.769 Base-Backbone interact. energy: -0.255 local terms energy: -163.291501 where: bonds (distance) C4'-P energy: -23.497 bonds (distance) P-C4' energy: -30.373 flat angles C4'-P-C4' energy: -35.021 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -51.217 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -587.215388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.215388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.767345 (E_RNA) where: Base-Base interactions energy: -428.050 where: short stacking energy: -166.233 Base-Backbone interact. energy: -0.240 local terms energy: -159.477669 where: bonds (distance) C4'-P energy: -24.538 bonds (distance) P-C4' energy: -27.198 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -23.604 tors. eta vs tors. theta energy: -51.943 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -578.821151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.821151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.414050 (E_RNA) where: Base-Base interactions energy: -422.021 where: short stacking energy: -168.291 Base-Backbone interact. energy: 0.037 local terms energy: -157.430079 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -31.834 flat angles P-C4'-P energy: -23.951 tors. eta vs tors. theta energy: -50.691 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: 5, replica: 9 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -559.300202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.300202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.610642 (E_RNA) where: Base-Base interactions energy: -423.226 where: short stacking energy: -158.329 Base-Backbone interact. energy: -0.003 local terms energy: -136.902811 where: bonds (distance) C4'-P energy: -19.083 bonds (distance) P-C4' energy: -19.799 flat angles C4'-P-C4' energy: -31.803 flat angles P-C4'-P energy: -17.192 tors. eta vs tors. theta energy: -49.026 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.521 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -493.070358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.070358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.259198 (E_RNA) where: Base-Base interactions energy: -365.945 where: short stacking energy: -142.089 Base-Backbone interact. energy: -0.478 local terms energy: -133.835990 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -30.721 flat angles C4'-P-C4' energy: -21.901 flat angles P-C4'-P energy: -17.287 tors. eta vs tors. theta energy: -40.627 Dist. restrs. and SS energy: 7.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -509.976074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.976074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.616682 (E_RNA) where: Base-Base interactions energy: -380.098 where: short stacking energy: -139.411 Base-Backbone interact. energy: 0.281 local terms energy: -130.800381 where: bonds (distance) C4'-P energy: -10.214 bonds (distance) P-C4' energy: -30.971 flat angles C4'-P-C4' energy: -31.520 flat angles P-C4'-P energy: -18.510 tors. eta vs tors. theta energy: -39.585 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -541.410771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.410771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.855265 (E_RNA) where: Base-Base interactions energy: -403.876 where: short stacking energy: -151.418 Base-Backbone interact. energy: -0.001 local terms energy: -137.978106 where: bonds (distance) C4'-P energy: -19.012 bonds (distance) P-C4' energy: -24.882 flat angles C4'-P-C4' energy: -29.326 flat angles P-C4'-P energy: -18.889 tors. eta vs tors. theta energy: -45.869 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -484.593880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.593880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.346418 (E_RNA) where: Base-Base interactions energy: -367.097 where: short stacking energy: -129.208 Base-Backbone interact. energy: 0.934 local terms energy: -121.183391 where: bonds (distance) C4'-P energy: -23.267 bonds (distance) P-C4' energy: -10.216 flat angles C4'-P-C4' energy: -27.733 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -41.491 Dist. restrs. and SS energy: 2.753 (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: 1 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -488.576281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.576281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.687381 (E_RNA) where: Base-Base interactions energy: -375.830 where: short stacking energy: -133.224 Base-Backbone interact. energy: 3.775 local terms energy: -118.632641 where: bonds (distance) C4'-P energy: -14.612 bonds (distance) P-C4' energy: -26.146 flat angles C4'-P-C4' energy: -22.442 flat angles P-C4'-P energy: -15.277 tors. eta vs tors. theta energy: -40.156 Dist. restrs. and SS energy: 2.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -601.751962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.751962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.162753 (E_RNA) where: Base-Base interactions energy: -432.841 where: short stacking energy: -167.388 Base-Backbone interact. energy: -0.123 local terms energy: -169.779243 where: bonds (distance) C4'-P energy: -32.813 bonds (distance) P-C4' energy: -29.257 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -27.284 tors. eta vs tors. theta energy: -48.629 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.580 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -587.884112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.884112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.446177 (E_RNA) where: Base-Base interactions energy: -431.818 where: short stacking energy: -169.364 Base-Backbone interact. energy: -0.009 local terms energy: -156.619518 where: bonds (distance) C4'-P energy: -22.361 bonds (distance) P-C4' energy: -25.839 flat angles C4'-P-C4' energy: -30.973 flat angles P-C4'-P energy: -25.893 tors. eta vs tors. theta energy: -51.553 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -586.175300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.175300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.335059 (E_RNA) where: Base-Base interactions energy: -430.834 where: short stacking energy: -168.323 Base-Backbone interact. energy: -0.001 local terms energy: -155.500437 where: bonds (distance) C4'-P energy: -28.047 bonds (distance) P-C4' energy: -24.571 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -21.445 tors. eta vs tors. theta energy: -50.677 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: 3 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -588.120222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.120222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.177402 (E_RNA) where: Base-Base interactions energy: -429.121 where: short stacking energy: -167.219 Base-Backbone interact. energy: -0.579 local terms energy: -158.476531 where: bonds (distance) C4'-P energy: -29.841 bonds (distance) P-C4' energy: -21.199 flat angles C4'-P-C4' energy: -34.910 flat angles P-C4'-P energy: -21.730 tors. eta vs tors. theta energy: -50.798 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -562.236256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.236256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.602732 (E_RNA) where: Base-Base interactions energy: -423.529 where: short stacking energy: -162.482 Base-Backbone interact. energy: -0.045 local terms energy: -140.438995 where: bonds (distance) C4'-P energy: -15.397 bonds (distance) P-C4' energy: -29.164 flat angles C4'-P-C4' energy: -26.053 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -46.395 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.410 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -511.330029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.330029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.195369 (E_RNA) where: Base-Base interactions energy: -376.706 where: short stacking energy: -138.265 Base-Backbone interact. energy: 0.870 local terms energy: -139.359452 where: bonds (distance) C4'-P energy: -23.977 bonds (distance) P-C4' energy: -29.333 flat angles C4'-P-C4' energy: -28.142 flat angles P-C4'-P energy: -19.231 tors. eta vs tors. theta energy: -38.676 Dist. restrs. and SS energy: 3.865 (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: 2 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -543.367072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.367072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.458303 (E_RNA) where: Base-Base interactions energy: -405.653 where: short stacking energy: -154.760 Base-Backbone interact. energy: -0.001 local terms energy: -138.804031 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -25.668 flat angles C4'-P-C4' energy: -25.805 flat angles P-C4'-P energy: -15.160 tors. eta vs tors. theta energy: -45.000 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -517.633897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.633897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.791931 (E_RNA) where: Base-Base interactions energy: -381.378 where: short stacking energy: -143.115 Base-Backbone interact. energy: 3.409 local terms energy: -141.822284 where: bonds (distance) C4'-P energy: -22.109 bonds (distance) P-C4' energy: -21.786 flat angles C4'-P-C4' energy: -34.072 flat angles P-C4'-P energy: -24.142 tors. eta vs tors. theta energy: -39.714 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: 9, replica: 1 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -486.631988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.631988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.955387 (E_RNA) where: Base-Base interactions energy: -360.670 where: short stacking energy: -127.545 Base-Backbone interact. energy: 2.074 local terms energy: -129.359330 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -21.885 flat angles C4'-P-C4' energy: -20.766 flat angles P-C4'-P energy: -17.951 tors. eta vs tors. theta energy: -41.437 Dist. restrs. and SS energy: 1.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -478.304084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.304084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.313485 (E_RNA) where: Base-Base interactions energy: -358.121 where: short stacking energy: -123.213 Base-Backbone interact. energy: 0.208 local terms energy: -123.400303 where: bonds (distance) C4'-P energy: -12.981 bonds (distance) P-C4' energy: -29.387 flat angles C4'-P-C4' energy: -26.808 flat angles P-C4'-P energy: -19.629 tors. eta vs tors. theta energy: -34.596 Dist. restrs. and SS energy: 3.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -594.633908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.633908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.050348 (E_RNA) where: Base-Base interactions energy: -423.538 where: short stacking energy: -165.187 Base-Backbone interact. energy: -0.157 local terms energy: -171.355136 where: bonds (distance) C4'-P energy: -30.817 bonds (distance) P-C4' energy: -31.488 flat angles C4'-P-C4' energy: -33.918 flat angles P-C4'-P energy: -25.733 tors. eta vs tors. theta energy: -49.399 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: 5 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -586.185010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.185010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.604126 (E_RNA) where: Base-Base interactions energy: -430.710 where: short stacking energy: -170.650 Base-Backbone interact. energy: -0.001 local terms energy: -155.893668 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -26.018 flat angles C4'-P-C4' energy: -30.000 flat angles P-C4'-P energy: -24.012 tors. eta vs tors. theta energy: -50.514 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -582.696731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.696731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.446630 (E_RNA) where: Base-Base interactions energy: -418.334 where: short stacking energy: -164.519 Base-Backbone interact. energy: -0.245 local terms energy: -164.867569 where: bonds (distance) C4'-P energy: -31.456 bonds (distance) P-C4' energy: -27.109 flat angles C4'-P-C4' energy: -32.367 flat angles P-C4'-P energy: -25.006 tors. eta vs tors. theta energy: -48.930 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -565.952434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.952434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.168572 (E_RNA) where: Base-Base interactions energy: -414.699 where: short stacking energy: -160.808 Base-Backbone interact. energy: -0.003 local terms energy: -151.559787 where: bonds (distance) C4'-P energy: -26.505 bonds (distance) P-C4' energy: -24.701 flat angles C4'-P-C4' energy: -27.049 flat angles P-C4'-P energy: -25.521 tors. eta vs tors. theta energy: -47.784 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -568.454054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.454054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.573632 (E_RNA) where: Base-Base interactions energy: -409.597 where: short stacking energy: -151.905 Base-Backbone interact. energy: -0.001 local terms energy: -158.975235 where: bonds (distance) C4'-P energy: -28.904 bonds (distance) P-C4' energy: -28.162 flat angles C4'-P-C4' energy: -27.857 flat angles P-C4'-P energy: -24.230 tors. eta vs tors. theta energy: -49.823 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: 2 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -553.678866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.678866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.905283 (E_RNA) where: Base-Base interactions energy: -410.008 where: short stacking energy: -155.614 Base-Backbone interact. energy: -0.171 local terms energy: -143.726313 where: bonds (distance) C4'-P energy: -21.056 bonds (distance) P-C4' energy: -25.513 flat angles C4'-P-C4' energy: -28.357 flat angles P-C4'-P energy: -22.172 tors. eta vs tors. theta energy: -46.628 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -513.582164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.582164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.942405 (E_RNA) where: Base-Base interactions energy: -378.274 where: short stacking energy: -132.901 Base-Backbone interact. energy: 0.567 local terms energy: -137.234703 where: bonds (distance) C4'-P energy: -17.344 bonds (distance) P-C4' energy: -28.493 flat angles C4'-P-C4' energy: -33.247 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: -36.718 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: 8, replica: 1 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -506.104224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.104224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.062579 (E_RNA) where: Base-Base interactions energy: -384.100 where: short stacking energy: -142.515 Base-Backbone interact. energy: 2.108 local terms energy: -128.070748 where: bonds (distance) C4'-P energy: -25.404 bonds (distance) P-C4' energy: -19.146 flat angles C4'-P-C4' energy: -23.688 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -39.843 Dist. restrs. and SS energy: 3.958 (S_DIST_RNA) chem. 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: -487.544665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.544665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.672937 (E_RNA) where: Base-Base interactions energy: -367.844 where: short stacking energy: -137.100 Base-Backbone interact. energy: 4.481 local terms energy: -126.310040 where: bonds (distance) C4'-P energy: -24.329 bonds (distance) P-C4' energy: -27.172 flat angles C4'-P-C4' energy: -21.856 flat angles P-C4'-P energy: -15.448 tors. eta vs tors. theta energy: -37.506 Dist. restrs. and SS energy: 2.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -466.998075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.998075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.715253 (E_RNA) where: Base-Base interactions energy: -348.296 where: short stacking energy: -129.578 Base-Backbone interact. energy: 0.558 local terms energy: -122.977542 where: bonds (distance) C4'-P energy: -18.002 bonds (distance) P-C4' energy: -25.543 flat angles C4'-P-C4' energy: -31.365 flat angles P-C4'-P energy: -11.524 tors. eta vs tors. theta energy: -36.544 Dist. restrs. and SS energy: 3.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -587.685341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.685341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.459507 (E_RNA) where: Base-Base interactions energy: -424.749 where: short stacking energy: -165.973 Base-Backbone interact. energy: -0.001 local terms energy: -163.709544 where: bonds (distance) C4'-P energy: -24.925 bonds (distance) P-C4' energy: -29.818 flat angles C4'-P-C4' energy: -32.537 flat angles P-C4'-P energy: -26.482 tors. eta vs tors. theta energy: -49.948 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: 2, replica: 10 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -582.127937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.127937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.379447 (E_RNA) where: Base-Base interactions energy: -425.769 where: short stacking energy: -167.710 Base-Backbone interact. energy: -0.240 local terms energy: -156.370395 where: bonds (distance) C4'-P energy: -25.118 bonds (distance) P-C4' energy: -28.454 flat angles C4'-P-C4' energy: -31.600 flat angles P-C4'-P energy: -21.874 tors. eta vs tors. theta energy: -49.324 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: 9 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -573.377684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.377684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.711962 (E_RNA) where: Base-Base interactions energy: -423.014 where: short stacking energy: -161.223 Base-Backbone interact. energy: -0.044 local terms energy: -150.654054 where: bonds (distance) C4'-P energy: -18.424 bonds (distance) P-C4' energy: -22.393 flat angles C4'-P-C4' energy: -33.621 flat angles P-C4'-P energy: -26.205 tors. eta vs tors. theta energy: -50.011 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: 214 Temperature: 1.050000 Total energy: -580.374847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.374847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.654701 (E_RNA) where: Base-Base interactions energy: -424.596 where: short stacking energy: -161.544 Base-Backbone interact. energy: -0.002 local terms energy: -156.057370 where: bonds (distance) C4'-P energy: -26.589 bonds (distance) P-C4' energy: -29.504 flat angles C4'-P-C4' energy: -31.813 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -49.199 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -555.654696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.654696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.177310 (E_RNA) where: Base-Base interactions energy: -405.778 where: short stacking energy: -164.778 Base-Backbone interact. energy: -0.576 local terms energy: -149.823982 where: bonds (distance) C4'-P energy: -21.128 bonds (distance) P-C4' energy: -32.209 flat angles C4'-P-C4' energy: -27.307 flat angles P-C4'-P energy: -22.782 tors. eta vs tors. theta energy: -46.398 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -572.890638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.890638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.215316 (E_RNA) where: Base-Base interactions energy: -418.839 where: short stacking energy: -160.008 Base-Backbone interact. energy: -0.027 local terms energy: -154.349887 where: bonds (distance) C4'-P energy: -25.569 bonds (distance) P-C4' energy: -24.765 flat angles C4'-P-C4' energy: -31.201 flat angles P-C4'-P energy: -23.648 tors. eta vs tors. theta energy: -49.167 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -526.429654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.429654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.054496 (E_RNA) where: Base-Base interactions energy: -387.068 where: short stacking energy: -142.428 Base-Backbone interact. energy: 2.030 local terms energy: -142.016477 where: bonds (distance) C4'-P energy: -21.524 bonds (distance) P-C4' energy: -26.796 flat angles C4'-P-C4' energy: -27.991 flat angles P-C4'-P energy: -24.061 tors. eta vs tors. theta energy: -41.644 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -508.354916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.354916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.509527 (E_RNA) where: Base-Base interactions energy: -377.051 where: short stacking energy: -139.683 Base-Backbone interact. energy: -1.069 local terms energy: -131.389370 where: bonds (distance) C4'-P energy: -21.056 bonds (distance) P-C4' energy: -26.493 flat angles C4'-P-C4' energy: -29.486 flat angles P-C4'-P energy: -19.842 tors. eta vs tors. theta energy: -34.512 Dist. restrs. and SS energy: 1.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -446.596940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.596940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.350997 (E_RNA) where: Base-Base interactions energy: -328.723 where: short stacking energy: -118.626 Base-Backbone interact. energy: -0.065 local terms energy: -119.562183 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -17.426 flat angles C4'-P-C4' energy: -24.992 flat angles P-C4'-P energy: -16.956 tors. eta vs tors. theta energy: -34.848 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: 10, replica: 7 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -486.924685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.924685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.347856 (E_RNA) where: Base-Base interactions energy: -365.119 where: short stacking energy: -127.830 Base-Backbone interact. energy: 0.160 local terms energy: -128.388591 where: bonds (distance) C4'-P energy: -15.820 bonds (distance) P-C4' energy: -21.691 flat angles C4'-P-C4' energy: -30.764 flat angles P-C4'-P energy: -20.090 tors. eta vs tors. theta energy: -40.024 Dist. restrs. and SS energy: 6.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -595.764204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.764204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.031998 (E_RNA) where: Base-Base interactions energy: -431.435 where: short stacking energy: -172.647 Base-Backbone interact. energy: -0.279 local terms energy: -164.317615 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -34.764 flat angles C4'-P-C4' energy: -35.362 flat angles P-C4'-P energy: -21.727 tors. eta vs tors. theta energy: -50.291 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: 9 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -584.345013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.345013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.568424 (E_RNA) where: Base-Base interactions energy: -425.863 where: short stacking energy: -164.538 Base-Backbone interact. energy: -0.639 local terms energy: -158.066289 where: bonds (distance) C4'-P energy: -28.258 bonds (distance) P-C4' energy: -22.764 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -24.804 tors. eta vs tors. theta energy: -50.800 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -578.043550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.043550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.375180 (E_RNA) where: Base-Base interactions energy: -428.708 where: short stacking energy: -163.151 Base-Backbone interact. energy: -0.158 local terms energy: -149.509274 where: bonds (distance) C4'-P energy: -19.849 bonds (distance) P-C4' energy: -24.206 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: -51.725 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: 2 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -572.298864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.298864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.525236 (E_RNA) where: Base-Base interactions energy: -421.659 where: short stacking energy: -165.759 Base-Backbone interact. energy: -0.003 local terms energy: -150.863566 where: bonds (distance) C4'-P energy: -30.879 bonds (distance) P-C4' energy: -23.355 flat angles C4'-P-C4' energy: -27.500 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -48.627 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: 215 Temperature: 1.100000 Total energy: -571.576732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.576732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.201032 (E_RNA) where: Base-Base interactions energy: -404.444 where: short stacking energy: -158.831 Base-Backbone interact. energy: -0.002 local terms energy: -167.755092 where: bonds (distance) C4'-P energy: -31.703 bonds (distance) P-C4' energy: -25.661 flat angles C4'-P-C4' energy: -34.887 flat angles P-C4'-P energy: -25.193 tors. eta vs tors. theta energy: -50.311 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -510.247634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.247634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.060889 (E_RNA) where: Base-Base interactions energy: -377.239 where: short stacking energy: -134.179 Base-Backbone interact. energy: 2.898 local terms energy: -136.720133 where: bonds (distance) C4'-P energy: -22.570 bonds (distance) P-C4' energy: -23.778 flat angles C4'-P-C4' energy: -30.411 flat angles P-C4'-P energy: -21.182 tors. eta vs tors. theta energy: -38.780 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: 7, replica: 3 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -552.893336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.893336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.464896 (E_RNA) where: Base-Base interactions energy: -404.836 where: short stacking energy: -155.233 Base-Backbone interact. energy: -0.123 local terms energy: -148.506168 where: bonds (distance) C4'-P energy: -24.035 bonds (distance) P-C4' energy: -26.872 flat angles C4'-P-C4' energy: -26.765 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -48.880 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: 8, replica: 8 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -508.765930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.765930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.019044 (E_RNA) where: Base-Base interactions energy: -380.449 where: short stacking energy: -141.488 Base-Backbone interact. energy: -0.571 local terms energy: -128.999078 where: bonds (distance) C4'-P energy: -19.943 bonds (distance) P-C4' energy: -22.980 flat angles C4'-P-C4' energy: -29.338 flat angles P-C4'-P energy: -18.564 tors. eta vs tors. theta energy: -38.174 Dist. restrs. and SS energy: 1.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -462.114353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.114353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.672279 (E_RNA) where: Base-Base interactions energy: -339.827 where: short stacking energy: -122.054 Base-Backbone interact. energy: 2.962 local terms energy: -127.807552 where: bonds (distance) C4'-P energy: -16.555 bonds (distance) P-C4' energy: -21.373 flat angles C4'-P-C4' energy: -31.323 flat angles P-C4'-P energy: -22.528 tors. eta vs tors. theta energy: -36.028 Dist. restrs. and SS energy: 2.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -491.232976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.232976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.515447 (E_RNA) where: Base-Base interactions energy: -365.756 where: short stacking energy: -136.359 Base-Backbone interact. energy: -2.119 local terms energy: -128.640985 where: bonds (distance) C4'-P energy: -19.568 bonds (distance) P-C4' energy: -24.609 flat angles C4'-P-C4' energy: -21.665 flat angles P-C4'-P energy: -22.977 tors. eta vs tors. theta energy: -39.821 Dist. restrs. and SS energy: 5.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -591.376386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.376386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.493783 (E_RNA) where: Base-Base interactions energy: -431.557 where: short stacking energy: -165.915 Base-Backbone interact. energy: -0.000 local terms energy: -159.936709 where: bonds (distance) C4'-P energy: -28.201 bonds (distance) P-C4' energy: -25.363 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -24.602 tors. eta vs tors. theta energy: -50.884 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -583.052447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.052447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.166185 (E_RNA) where: Base-Base interactions energy: -416.971 where: short stacking energy: -160.792 Base-Backbone interact. energy: -0.001 local terms energy: -166.291421 where: bonds (distance) C4'-P energy: -30.277 bonds (distance) P-C4' energy: -34.267 flat angles C4'-P-C4' energy: -31.847 flat angles P-C4'-P energy: -22.420 tors. eta vs tors. theta energy: -47.480 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -577.665029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.665029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.940212 (E_RNA) where: Base-Base interactions energy: -421.455 where: short stacking energy: -164.775 Base-Backbone interact. energy: -0.002 local terms energy: -156.483933 where: bonds (distance) C4'-P energy: -27.596 bonds (distance) P-C4' energy: -23.346 flat angles C4'-P-C4' energy: -30.843 flat angles P-C4'-P energy: -24.847 tors. eta vs tors. theta energy: -49.852 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: 10 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -573.868056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.868056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.145922 (E_RNA) where: Base-Base interactions energy: -415.439 where: short stacking energy: -157.533 Base-Backbone interact. energy: -0.002 local terms energy: -158.704872 where: bonds (distance) C4'-P energy: -21.997 bonds (distance) P-C4' energy: -30.751 flat angles C4'-P-C4' energy: -34.365 flat angles P-C4'-P energy: -21.128 tors. eta vs tors. theta energy: -50.465 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: 4 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -568.726277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.726277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.888224 (E_RNA) where: Base-Base interactions energy: -413.752 where: short stacking energy: -159.011 Base-Backbone interact. energy: -0.028 local terms energy: -156.108364 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -24.070 flat angles C4'-P-C4' energy: -34.781 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: -49.959 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: 1 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -518.790115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.790115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.896494 (E_RNA) where: Base-Base interactions energy: -385.981 where: short stacking energy: -138.572 Base-Backbone interact. energy: 1.764 local terms energy: -136.679519 where: bonds (distance) C4'-P energy: -21.660 bonds (distance) P-C4' energy: -23.635 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -20.670 tors. eta vs tors. theta energy: -40.662 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: 7, replica: 3 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -566.150720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.150720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.759723 (E_RNA) where: Base-Base interactions energy: -417.673 where: short stacking energy: -159.754 Base-Backbone interact. energy: -0.446 local terms energy: -148.640534 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -24.926 flat angles C4'-P-C4' energy: -29.137 flat angles P-C4'-P energy: -20.262 tors. eta vs tors. theta energy: -48.386 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -519.934427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.934427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.554468 (E_RNA) where: Base-Base interactions energy: -388.256 where: short stacking energy: -141.972 Base-Backbone interact. energy: -1.298 local terms energy: -131.999819 where: bonds (distance) C4'-P energy: -23.541 bonds (distance) P-C4' energy: -24.201 flat angles C4'-P-C4' energy: -32.129 flat angles P-C4'-P energy: -14.385 tors. eta vs tors. theta energy: -37.744 Dist. restrs. and SS energy: 1.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -470.893446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.893446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.793013 (E_RNA) where: Base-Base interactions energy: -346.085 where: short stacking energy: -124.077 Base-Backbone interact. energy: -0.696 local terms energy: -130.011870 where: bonds (distance) C4'-P energy: -19.587 bonds (distance) P-C4' energy: -16.667 flat angles C4'-P-C4' energy: -28.929 flat angles P-C4'-P energy: -24.410 tors. eta vs tors. theta energy: -40.419 Dist. restrs. and SS energy: 5.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -472.508300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.508300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.947854 (E_RNA) where: Base-Base interactions energy: -353.596 where: short stacking energy: -133.099 Base-Backbone interact. energy: 0.934 local terms energy: -121.286281 where: bonds (distance) C4'-P energy: -19.754 bonds (distance) P-C4' energy: -19.421 flat angles C4'-P-C4' energy: -25.215 flat angles P-C4'-P energy: -19.532 tors. eta vs tors. theta energy: -37.365 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: 5 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -591.701933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.701933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.236222 (E_RNA) where: Base-Base interactions energy: -432.635 where: short stacking energy: -169.262 Base-Backbone interact. energy: -0.001 local terms energy: -160.213651 where: bonds (distance) C4'-P energy: -25.724 bonds (distance) P-C4' energy: -26.601 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -24.936 tors. eta vs tors. theta energy: -51.346 Dist. restrs. and SS energy: 0.534 (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: 2 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -588.440714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.440714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.516206 (E_RNA) where: Base-Base interactions energy: -427.181 where: short stacking energy: -165.704 Base-Backbone interact. energy: -0.002 local terms energy: -161.333405 where: bonds (distance) C4'-P energy: -28.562 bonds (distance) P-C4' energy: -24.718 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -28.455 tors. eta vs tors. theta energy: -48.443 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: 9 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -577.839951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.839951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.358327 (E_RNA) where: Base-Base interactions energy: -424.076 where: short stacking energy: -162.263 Base-Backbone interact. energy: -0.003 local terms energy: -154.279320 where: bonds (distance) C4'-P energy: -21.039 bonds (distance) P-C4' energy: -29.055 flat angles C4'-P-C4' energy: -30.829 flat angles P-C4'-P energy: -24.520 tors. eta vs tors. theta energy: -48.836 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: 4, replica: 4 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -577.581201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.581201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.773645 (E_RNA) where: Base-Base interactions energy: -415.517 where: short stacking energy: -161.006 Base-Backbone interact. energy: -0.000 local terms energy: -162.255917 where: bonds (distance) C4'-P energy: -26.673 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -33.692 flat angles P-C4'-P energy: -25.370 tors. eta vs tors. theta energy: -50.576 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -556.640685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.640685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.970356 (E_RNA) where: Base-Base interactions energy: -401.603 where: short stacking energy: -153.839 Base-Backbone interact. energy: -0.023 local terms energy: -155.344532 where: bonds (distance) C4'-P energy: -20.054 bonds (distance) P-C4' energy: -31.725 flat angles C4'-P-C4' energy: -32.349 flat angles P-C4'-P energy: -21.864 tors. eta vs tors. theta energy: -49.353 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: 3 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -562.253330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.253330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.398416 (E_RNA) where: Base-Base interactions energy: -408.952 where: short stacking energy: -154.558 Base-Backbone interact. energy: -0.003 local terms energy: -153.443497 where: bonds (distance) C4'-P energy: -28.889 bonds (distance) P-C4' energy: -25.109 flat angles C4'-P-C4' energy: -28.067 flat angles P-C4'-P energy: -23.073 tors. eta vs tors. theta energy: -48.305 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -503.087187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.087187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.230212 (E_RNA) where: Base-Base interactions energy: -381.416 where: short stacking energy: -144.432 Base-Backbone interact. energy: 0.924 local terms energy: -124.738703 where: bonds (distance) C4'-P energy: -11.878 bonds (distance) P-C4' energy: -27.820 flat angles C4'-P-C4' energy: -29.268 flat angles P-C4'-P energy: -18.063 tors. eta vs tors. theta energy: -37.709 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: 8, replica: 7 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -490.119195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.119195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.681060 (E_RNA) where: Base-Base interactions energy: -359.028 where: short stacking energy: -121.556 Base-Backbone interact. energy: 0.397 local terms energy: -132.049811 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -26.407 flat angles C4'-P-C4' energy: -22.629 flat angles P-C4'-P energy: -21.535 tors. eta vs tors. theta energy: -35.932 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -472.883488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.883488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.903786 (E_RNA) where: Base-Base interactions energy: -356.662 where: short stacking energy: -133.112 Base-Backbone interact. energy: 1.035 local terms energy: -118.276067 where: bonds (distance) C4'-P energy: -17.807 bonds (distance) P-C4' energy: -26.833 flat angles C4'-P-C4' energy: -21.821 flat angles P-C4'-P energy: -15.235 tors. eta vs tors. theta energy: -36.580 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -479.405698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.405698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.240972 (E_RNA) where: Base-Base interactions energy: -355.296 where: short stacking energy: -131.399 Base-Backbone interact. energy: 5.325 local terms energy: -131.269783 where: bonds (distance) C4'-P energy: -19.966 bonds (distance) P-C4' energy: -30.499 flat angles C4'-P-C4' energy: -27.466 flat angles P-C4'-P energy: -19.528 tors. eta vs tors. theta energy: -33.811 Dist. restrs. and SS energy: 1.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -592.850585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.850585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.134484 (E_RNA) where: Base-Base interactions energy: -434.813 where: short stacking energy: -169.184 Base-Backbone interact. energy: -0.001 local terms energy: -158.319933 where: bonds (distance) C4'-P energy: -26.356 bonds (distance) P-C4' energy: -27.605 flat angles C4'-P-C4' energy: -34.554 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -49.237 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: 218 Temperature: 0.950000 Total energy: -584.050345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.050345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.534355 (E_RNA) where: Base-Base interactions energy: -421.827 where: short stacking energy: -164.133 Base-Backbone interact. energy: -0.000 local terms energy: -162.707267 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -31.786 flat angles C4'-P-C4' energy: -35.200 flat angles P-C4'-P energy: -24.446 tors. eta vs tors. theta energy: -47.123 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: 3, replica: 4 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -579.151274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.151274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.769195 (E_RNA) where: Base-Base interactions energy: -414.984 where: short stacking energy: -161.205 Base-Backbone interact. energy: -0.007 local terms energy: -164.777699 where: bonds (distance) C4'-P energy: -28.568 bonds (distance) P-C4' energy: -26.319 flat angles C4'-P-C4' energy: -32.450 flat angles P-C4'-P energy: -27.405 tors. eta vs tors. theta energy: -50.036 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -576.957597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.957597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.218207 (E_RNA) where: Base-Base interactions energy: -417.028 where: short stacking energy: -160.612 Base-Backbone interact. energy: -0.213 local terms energy: -162.763742 where: bonds (distance) C4'-P energy: -22.898 bonds (distance) P-C4' energy: -29.795 flat angles C4'-P-C4' energy: -35.447 flat angles P-C4'-P energy: -24.981 tors. eta vs tors. theta energy: -49.642 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.787 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -562.092370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.092370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.413984 (E_RNA) where: Base-Base interactions energy: -418.420 where: short stacking energy: -164.788 Base-Backbone interact. energy: -0.001 local terms energy: -143.993075 where: bonds (distance) C4'-P energy: -23.124 bonds (distance) P-C4' energy: -19.883 flat angles C4'-P-C4' energy: -29.874 flat angles P-C4'-P energy: -24.339 tors. eta vs tors. theta energy: -46.773 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: 10 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -568.398913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.398913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.796761 (E_RNA) where: Base-Base interactions energy: -417.831 where: short stacking energy: -163.330 Base-Backbone interact. energy: -0.032 local terms energy: -150.933516 where: bonds (distance) C4'-P energy: -21.171 bonds (distance) P-C4' energy: -25.002 flat angles C4'-P-C4' energy: -33.408 flat angles P-C4'-P energy: -20.853 tors. eta vs tors. theta energy: -50.500 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -508.177783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.177783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.909683 (E_RNA) where: Base-Base interactions energy: -370.384 where: short stacking energy: -130.980 Base-Backbone interact. energy: -0.727 local terms energy: -137.798237 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -31.668 flat angles C4'-P-C4' energy: -27.500 flat angles P-C4'-P energy: -18.553 tors. eta vs tors. theta energy: -37.872 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -513.751599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.751599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.377720 (E_RNA) where: Base-Base interactions energy: -374.475 where: short stacking energy: -135.783 Base-Backbone interact. energy: 1.798 local terms energy: -141.700690 where: bonds (distance) C4'-P energy: -28.801 bonds (distance) P-C4' energy: -17.391 flat angles C4'-P-C4' energy: -33.974 flat angles P-C4'-P energy: -24.142 tors. eta vs tors. theta energy: -37.393 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -475.342163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.342163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.460280 (E_RNA) where: Base-Base interactions energy: -359.664 where: short stacking energy: -126.948 Base-Backbone interact. energy: -0.354 local terms energy: -116.442336 where: bonds (distance) C4'-P energy: -15.716 bonds (distance) P-C4' energy: -26.670 flat angles C4'-P-C4' energy: -20.627 flat angles P-C4'-P energy: -17.455 tors. eta vs tors. theta energy: -35.975 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: 8 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -450.843848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.843848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.453672 (E_RNA) where: Base-Base interactions energy: -325.707 where: short stacking energy: -119.560 Base-Backbone interact. energy: 1.930 local terms energy: -129.675945 where: bonds (distance) C4'-P energy: -19.856 bonds (distance) P-C4' energy: -24.128 flat angles C4'-P-C4' energy: -27.663 flat angles P-C4'-P energy: -24.849 tors. eta vs tors. theta energy: -33.181 Dist. restrs. and SS energy: 2.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -595.171514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.171514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.326288 (E_RNA) where: Base-Base interactions energy: -426.044 where: short stacking energy: -160.220 Base-Backbone interact. energy: -0.002 local terms energy: -169.279469 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -31.235 flat angles C4'-P-C4' energy: -36.185 flat angles P-C4'-P energy: -26.495 tors. eta vs tors. theta energy: -50.907 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: 219 Temperature: 0.950000 Total energy: -588.362672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.362672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.760442 (E_RNA) where: Base-Base interactions energy: -429.987 where: short stacking energy: -164.070 Base-Backbone interact. energy: -0.240 local terms energy: -158.533530 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -24.137 flat angles C4'-P-C4' energy: -33.204 flat angles P-C4'-P energy: -26.645 tors. eta vs tors. theta energy: -49.224 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -585.163738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.163738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.532880 (E_RNA) where: Base-Base interactions energy: -427.332 where: short stacking energy: -165.911 Base-Backbone interact. energy: -0.003 local terms energy: -158.197685 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -23.639 flat angles C4'-P-C4' energy: -32.199 flat angles P-C4'-P energy: -23.882 tors. eta vs tors. theta energy: -50.844 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -570.163846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.163846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.291178 (E_RNA) where: Base-Base interactions energy: -424.440 where: short stacking energy: -164.872 Base-Backbone interact. energy: -0.006 local terms energy: -146.154015 where: bonds (distance) C4'-P energy: -17.870 bonds (distance) P-C4' energy: -26.405 flat angles C4'-P-C4' energy: -32.354 flat angles P-C4'-P energy: -22.149 tors. eta vs tors. theta energy: -47.377 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -565.921589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.921589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.015060 (E_RNA) where: Base-Base interactions energy: -421.324 where: short stacking energy: -159.233 Base-Backbone interact. energy: -0.000 local terms energy: -144.690528 where: bonds (distance) C4'-P energy: -24.632 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -31.690 flat angles P-C4'-P energy: -25.831 tors. eta vs tors. theta energy: -43.915 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -502.788832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.788832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.596749 (E_RNA) where: Base-Base interactions energy: -368.631 where: short stacking energy: -135.594 Base-Backbone interact. energy: 0.845 local terms energy: -137.811351 where: bonds (distance) C4'-P energy: -22.465 bonds (distance) P-C4' energy: -25.595 flat angles C4'-P-C4' energy: -29.496 flat angles P-C4'-P energy: -20.810 tors. eta vs tors. theta energy: -39.445 Dist. restrs. and SS energy: 2.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -561.942092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.942092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.899800 (E_RNA) where: Base-Base interactions energy: -419.755 where: short stacking energy: -161.420 Base-Backbone interact. energy: -0.002 local terms energy: -143.142879 where: bonds (distance) C4'-P energy: -19.788 bonds (distance) P-C4' energy: -28.451 flat angles C4'-P-C4' energy: -27.958 flat angles P-C4'-P energy: -17.392 tors. eta vs tors. theta energy: -49.554 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: 8, replica: 1 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -521.895700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.895700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.949875 (E_RNA) where: Base-Base interactions energy: -386.466 where: short stacking energy: -142.898 Base-Backbone interact. energy: 4.262 local terms energy: -143.746063 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -26.996 flat angles C4'-P-C4' energy: -30.202 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -41.328 Dist. restrs. and SS energy: 4.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -485.018185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.018185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.785583 (E_RNA) where: Base-Base interactions energy: -359.576 where: short stacking energy: -133.252 Base-Backbone interact. energy: 1.898 local terms energy: -128.107806 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -25.111 flat angles C4'-P-C4' energy: -24.404 flat angles P-C4'-P energy: -17.749 tors. eta vs tors. theta energy: -36.344 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -438.865429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.865429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.567207 (E_RNA) where: Base-Base interactions energy: -329.857 where: short stacking energy: -116.538 Base-Backbone interact. energy: 1.297 local terms energy: -116.007245 where: bonds (distance) C4'-P energy: -21.646 bonds (distance) P-C4' energy: -16.658 flat angles C4'-P-C4' energy: -25.267 flat angles P-C4'-P energy: -21.161 tors. eta vs tors. theta energy: -31.275 Dist. restrs. and SS energy: 5.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -595.554240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.554240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.763852 (E_RNA) where: Base-Base interactions energy: -430.250 where: short stacking energy: -167.083 Base-Backbone interact. energy: -0.002 local terms energy: -165.511894 where: bonds (distance) C4'-P energy: -27.958 bonds (distance) P-C4' energy: -29.309 flat angles C4'-P-C4' energy: -31.169 flat angles P-C4'-P energy: -25.881 tors. eta vs tors. theta energy: -51.194 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: 220 Temperature: 0.950000 Total energy: -588.091820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.091820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.495617 (E_RNA) where: Base-Base interactions energy: -433.429 where: short stacking energy: -167.993 Base-Backbone interact. energy: -0.281 local terms energy: -154.786226 where: bonds (distance) C4'-P energy: -27.272 bonds (distance) P-C4' energy: -25.686 flat angles C4'-P-C4' energy: -32.391 flat angles P-C4'-P energy: -19.911 tors. eta vs tors. theta energy: -49.527 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -568.361568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.361568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.711234 (E_RNA) where: Base-Base interactions energy: -415.436 where: short stacking energy: -154.699 Base-Backbone interact. energy: -0.441 local terms energy: -153.117380 where: bonds (distance) C4'-P energy: -23.255 bonds (distance) P-C4' energy: -28.367 flat angles C4'-P-C4' energy: -32.055 flat angles P-C4'-P energy: -21.855 tors. eta vs tors. theta energy: -47.585 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -582.922539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.922539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.704082 (E_RNA) where: Base-Base interactions energy: -422.726 where: short stacking energy: -162.365 Base-Backbone interact. energy: -0.001 local terms energy: -160.977555 where: bonds (distance) C4'-P energy: -26.944 bonds (distance) P-C4' energy: -25.538 flat angles C4'-P-C4' energy: -33.184 flat angles P-C4'-P energy: -25.678 tors. eta vs tors. theta energy: -49.634 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: 5, replica: 3 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -556.782391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.782391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.860652 (E_RNA) where: Base-Base interactions energy: -408.006 where: short stacking energy: -156.352 Base-Backbone interact. energy: -0.002 local terms energy: -148.852766 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -26.333 flat angles C4'-P-C4' energy: -27.429 flat angles P-C4'-P energy: -18.868 tors. eta vs tors. theta energy: -49.781 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -521.044488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.044488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.505025 (E_RNA) where: Base-Base interactions energy: -379.472 where: short stacking energy: -142.554 Base-Backbone interact. energy: -1.280 local terms energy: -142.753385 where: bonds (distance) C4'-P energy: -28.921 bonds (distance) P-C4' energy: -21.371 flat angles C4'-P-C4' energy: -31.552 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: -40.443 Dist. restrs. and SS energy: 2.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -507.980633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.980633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.112116 (E_RNA) where: Base-Base interactions energy: -378.709 where: short stacking energy: -137.052 Base-Backbone interact. energy: 1.998 local terms energy: -132.400811 where: bonds (distance) C4'-P energy: -23.090 bonds (distance) P-C4' energy: -27.109 flat angles C4'-P-C4' energy: -27.902 flat angles P-C4'-P energy: -15.362 tors. eta vs tors. theta energy: -38.939 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: 8, replica: 10 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -542.467665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.467665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.342924 (E_RNA) where: Base-Base interactions energy: -395.823 where: short stacking energy: -147.250 Base-Backbone interact. energy: -0.001 local terms energy: -147.518629 where: bonds (distance) C4'-P energy: -24.435 bonds (distance) P-C4' energy: -29.114 flat angles C4'-P-C4' energy: -25.076 flat angles P-C4'-P energy: -20.338 tors. eta vs tors. theta energy: -48.555 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -446.686401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.686401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.507508 (E_RNA) where: Base-Base interactions energy: -335.132 where: short stacking energy: -128.782 Base-Backbone interact. energy: -0.107 local terms energy: -116.268229 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -14.449 flat angles C4'-P-C4' energy: -26.818 flat angles P-C4'-P energy: -15.863 tors. eta vs tors. theta energy: -33.478 Dist. restrs. and SS energy: 4.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -471.638193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.638193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.523849 (E_RNA) where: Base-Base interactions energy: -345.462 where: short stacking energy: -130.774 Base-Backbone interact. energy: -0.010 local terms energy: -129.052391 where: bonds (distance) C4'-P energy: -21.943 bonds (distance) P-C4' energy: -19.002 flat angles C4'-P-C4' energy: -27.577 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -38.026 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: 1, replica: 5 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -586.255319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.255319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.723611 (E_RNA) where: Base-Base interactions energy: -424.314 where: short stacking energy: -165.145 Base-Backbone interact. energy: -0.084 local terms energy: -162.325617 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -28.247 flat angles C4'-P-C4' energy: -32.557 flat angles P-C4'-P energy: -25.122 tors. eta vs tors. theta energy: -48.932 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -580.118087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.118087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.387749 (E_RNA) where: Base-Base interactions energy: -423.400 where: short stacking energy: -161.515 Base-Backbone interact. energy: -0.006 local terms energy: -156.982566 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -27.045 flat angles C4'-P-C4' energy: -31.147 flat angles P-C4'-P energy: -25.526 tors. eta vs tors. theta energy: -48.335 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -583.552028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.552028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.949112 (E_RNA) where: Base-Base interactions energy: -425.324 where: short stacking energy: -164.048 Base-Backbone interact. energy: -0.002 local terms energy: -158.623670 where: bonds (distance) C4'-P energy: -28.715 bonds (distance) P-C4' energy: -28.654 flat angles C4'-P-C4' energy: -29.447 flat angles P-C4'-P energy: -21.744 tors. eta vs tors. theta energy: -50.063 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -579.926285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.926285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.466530 (E_RNA) where: Base-Base interactions energy: -421.243 where: short stacking energy: -167.229 Base-Backbone interact. energy: -0.006 local terms energy: -159.216762 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -31.440 flat angles C4'-P-C4' energy: -28.249 flat angles P-C4'-P energy: -22.842 tors. eta vs tors. theta energy: -51.903 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -574.638006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.638006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.918606 (E_RNA) where: Base-Base interactions energy: -412.150 where: short stacking energy: -157.434 Base-Backbone interact. energy: -0.281 local terms energy: -162.487297 where: bonds (distance) C4'-P energy: -25.814 bonds (distance) P-C4' energy: -30.199 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -25.781 tors. eta vs tors. theta energy: -49.651 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -520.996245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.996245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.078125 (E_RNA) where: Base-Base interactions energy: -384.510 where: short stacking energy: -144.194 Base-Backbone interact. energy: 0.619 local terms energy: -138.186516 where: bonds (distance) C4'-P energy: -21.841 bonds (distance) P-C4' energy: -23.338 flat angles C4'-P-C4' energy: -32.059 flat angles P-C4'-P energy: -21.442 tors. eta vs tors. theta energy: -39.507 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -512.151580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.151580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.042024 (E_RNA) where: Base-Base interactions energy: -380.778 where: short stacking energy: -138.235 Base-Backbone interact. energy: -1.042 local terms energy: -132.222472 where: bonds (distance) C4'-P energy: -20.969 bonds (distance) P-C4' energy: -25.263 flat angles C4'-P-C4' energy: -28.475 flat angles P-C4'-P energy: -20.691 tors. eta vs tors. theta energy: -36.825 Dist. restrs. and SS energy: 1.890 (S_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: 221 Temperature: 1.250000 Total energy: -548.179414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.179414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.938333 (E_RNA) where: Base-Base interactions energy: -401.467 where: short stacking energy: -153.738 Base-Backbone interact. energy: -0.001 local terms energy: -147.471079 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -29.608 flat angles C4'-P-C4' energy: -23.482 flat angles P-C4'-P energy: -21.151 tors. eta vs tors. theta energy: -46.859 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -462.691911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.691911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.045502 (E_RNA) where: Base-Base interactions energy: -348.938 where: short stacking energy: -131.241 Base-Backbone interact. energy: 0.097 local terms energy: -116.204647 where: bonds (distance) C4'-P energy: -14.190 bonds (distance) P-C4' energy: -25.194 flat angles C4'-P-C4' energy: -23.182 flat angles P-C4'-P energy: -16.609 tors. eta vs tors. theta energy: -37.030 Dist. restrs. and SS energy: 2.354 (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: 221 Temperature: 1.350000 Total energy: -452.738713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.738713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.322761 (E_RNA) where: Base-Base interactions energy: -343.250 where: short stacking energy: -126.815 Base-Backbone interact. energy: -0.360 local terms energy: -113.712366 where: bonds (distance) C4'-P energy: -22.866 bonds (distance) P-C4' energy: -14.093 flat angles C4'-P-C4' energy: -25.758 flat angles P-C4'-P energy: -15.564 tors. eta vs tors. theta energy: -35.432 Dist. restrs. and SS energy: 4.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -595.445223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.445223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.728904 (E_RNA) where: Base-Base interactions energy: -436.639 where: short stacking energy: -168.894 Base-Backbone interact. energy: -0.000 local terms energy: -159.089947 where: bonds (distance) C4'-P energy: -24.118 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -27.254 tors. eta vs tors. theta energy: -49.580 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: 9 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -582.851197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.851197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.134123 (E_RNA) where: Base-Base interactions energy: -421.633 where: short stacking energy: -161.282 Base-Backbone interact. energy: -0.001 local terms energy: -161.699174 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -31.208 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -22.446 tors. eta vs tors. theta energy: -50.595 Dist. restrs. and SS energy: 0.283 (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: 4 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -580.649006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.649006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.455349 (E_RNA) where: Base-Base interactions energy: -424.130 where: short stacking energy: -159.145 Base-Backbone interact. energy: -0.003 local terms energy: -157.322907 where: bonds (distance) C4'-P energy: -28.054 bonds (distance) P-C4' energy: -27.678 flat angles C4'-P-C4' energy: -27.302 flat angles P-C4'-P energy: -26.211 tors. eta vs tors. theta energy: -48.078 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -576.899567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.899567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.425579 (E_RNA) where: Base-Base interactions energy: -416.757 where: short stacking energy: -165.198 Base-Backbone interact. energy: -0.002 local terms energy: -160.666713 where: bonds (distance) C4'-P energy: -23.761 bonds (distance) P-C4' energy: -27.165 flat angles C4'-P-C4' energy: -33.913 flat angles P-C4'-P energy: -26.465 tors. eta vs tors. theta energy: -49.363 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: 5, replica: 3 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -560.720806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.720806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.492505 (E_RNA) where: Base-Base interactions energy: -409.894 where: short stacking energy: -161.405 Base-Backbone interact. energy: -0.002 local terms energy: -151.596752 where: bonds (distance) C4'-P energy: -30.768 bonds (distance) P-C4' energy: -20.283 flat angles C4'-P-C4' energy: -29.576 flat angles P-C4'-P energy: -21.259 tors. eta vs tors. theta energy: -49.710 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -513.849032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.849032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.874276 (E_RNA) where: Base-Base interactions energy: -383.093 where: short stacking energy: -140.395 Base-Backbone interact. energy: 2.813 local terms energy: -138.594828 where: bonds (distance) C4'-P energy: -18.240 bonds (distance) P-C4' energy: -31.460 flat angles C4'-P-C4' energy: -28.304 flat angles P-C4'-P energy: -25.285 tors. eta vs tors. theta energy: -35.306 Dist. restrs. and SS energy: 5.025 (S_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: -554.131669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.131669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.879875 (E_RNA) where: Base-Base interactions energy: -403.537 where: short stacking energy: -152.660 Base-Backbone interact. energy: -0.001 local terms energy: -151.341402 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -25.311 flat angles C4'-P-C4' energy: -30.801 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -46.977 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: 7 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -495.305355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.305355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.726679 (E_RNA) where: Base-Base interactions energy: -364.514 where: short stacking energy: -125.240 Base-Backbone interact. energy: 1.255 local terms energy: -132.468033 where: bonds (distance) C4'-P energy: -26.033 bonds (distance) P-C4' energy: -18.029 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -22.295 tors. eta vs tors. theta energy: -35.184 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -459.190915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.190915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.233339 (E_RNA) where: Base-Base interactions energy: -340.296 where: short stacking energy: -124.489 Base-Backbone interact. energy: 1.757 local terms energy: -123.694133 where: bonds (distance) C4'-P energy: -20.050 bonds (distance) P-C4' energy: -24.093 flat angles C4'-P-C4' energy: -22.553 flat angles P-C4'-P energy: -21.641 tors. eta vs tors. theta energy: -35.357 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: 10, replica: 8 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -484.486611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.486611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.220645 (E_RNA) where: Base-Base interactions energy: -359.100 where: short stacking energy: -130.529 Base-Backbone interact. energy: 3.523 local terms energy: -130.643689 where: bonds (distance) C4'-P energy: -23.822 bonds (distance) P-C4' energy: -23.610 flat angles C4'-P-C4' energy: -22.897 flat angles P-C4'-P energy: -20.369 tors. eta vs tors. theta energy: -39.946 Dist. restrs. and SS energy: 1.734 (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: 5 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -599.216353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.216353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.319597 (E_RNA) where: Base-Base interactions energy: -430.340 where: short stacking energy: -173.587 Base-Backbone interact. energy: -0.004 local terms energy: -168.976343 where: bonds (distance) C4'-P energy: -29.634 bonds (distance) P-C4' energy: -33.494 flat angles C4'-P-C4' energy: -33.887 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -50.468 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -590.012091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.012091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.154252 (E_RNA) where: Base-Base interactions energy: -427.160 where: short stacking energy: -165.226 Base-Backbone interact. energy: -0.295 local terms energy: -164.382064 where: bonds (distance) C4'-P energy: -22.803 bonds (distance) P-C4' energy: -32.451 flat angles C4'-P-C4' energy: -31.693 flat angles P-C4'-P energy: -28.135 tors. eta vs tors. theta energy: -49.300 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.683 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -577.733435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.733435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.297948 (E_RNA) where: Base-Base interactions energy: -421.304 where: short stacking energy: -165.664 Base-Backbone interact. energy: -0.742 local terms energy: -156.426698 where: bonds (distance) C4'-P energy: -21.147 bonds (distance) P-C4' energy: -27.750 flat angles C4'-P-C4' energy: -33.585 flat angles P-C4'-P energy: -25.419 tors. eta vs tors. theta energy: -48.526 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -568.353039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.353039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.108289 (E_RNA) where: Base-Base interactions energy: -414.563 where: short stacking energy: -158.809 Base-Backbone interact. energy: -0.001 local terms energy: -154.544317 where: bonds (distance) C4'-P energy: -27.775 bonds (distance) P-C4' energy: -27.061 flat angles C4'-P-C4' energy: -30.343 flat angles P-C4'-P energy: -21.360 tors. eta vs tors. theta energy: -48.006 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -569.955656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.955656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.442731 (E_RNA) where: Base-Base interactions energy: -415.547 where: short stacking energy: -159.018 Base-Backbone interact. energy: -0.002 local terms energy: -154.893458 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -49.564 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -558.912429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.912429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.369339 (E_RNA) where: Base-Base interactions energy: -404.341 where: short stacking energy: -158.202 Base-Backbone interact. energy: -0.280 local terms energy: -154.748164 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -22.007 flat angles C4'-P-C4' energy: -31.638 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -50.001 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -510.522639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.522639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.203933 (E_RNA) where: Base-Base interactions energy: -374.511 where: short stacking energy: -138.185 Base-Backbone interact. energy: 0.721 local terms energy: -137.413922 where: bonds (distance) C4'-P energy: -30.560 bonds (distance) P-C4' energy: -22.281 flat angles C4'-P-C4' energy: -28.771 flat angles P-C4'-P energy: -16.761 tors. eta vs tors. theta energy: -39.041 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: 7 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -491.696607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.696607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.237189 (E_RNA) where: Base-Base interactions energy: -362.341 where: short stacking energy: -133.765 Base-Backbone interact. energy: -0.645 local terms energy: -134.251678 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -27.666 flat angles C4'-P-C4' energy: -25.754 flat angles P-C4'-P energy: -14.405 tors. eta vs tors. theta energy: -39.285 Dist. restrs. and SS energy: 5.541 (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: 6 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -486.016989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.016989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.530691 (E_RNA) where: Base-Base interactions energy: -354.206 where: short stacking energy: -127.704 Base-Backbone interact. energy: 0.329 local terms energy: -134.653734 where: bonds (distance) C4'-P energy: -26.795 bonds (distance) P-C4' energy: -21.645 flat angles C4'-P-C4' energy: -25.702 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -38.132 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: 8 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -481.257851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.257851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.750430 (E_RNA) where: Base-Base interactions energy: -350.248 where: short stacking energy: -129.336 Base-Backbone interact. energy: -0.337 local terms energy: -132.165508 where: bonds (distance) C4'-P energy: -28.935 bonds (distance) P-C4' energy: -21.900 flat angles C4'-P-C4' energy: -28.614 flat angles P-C4'-P energy: -13.970 tors. eta vs tors. theta energy: -38.746 Dist. restrs. and SS energy: 1.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -599.559767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.559767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.008228 (E_RNA) where: Base-Base interactions energy: -431.651 where: short stacking energy: -171.352 Base-Backbone interact. energy: -0.292 local terms energy: -168.065240 where: bonds (distance) C4'-P energy: -27.123 bonds (distance) P-C4' energy: -33.217 flat angles C4'-P-C4' energy: -32.633 flat angles P-C4'-P energy: -25.179 tors. eta vs tors. theta energy: -49.913 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -584.700304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.700304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.869525 (E_RNA) where: Base-Base interactions energy: -427.438 where: short stacking energy: -160.712 Base-Backbone interact. energy: -0.002 local terms energy: -159.448634 where: bonds (distance) C4'-P energy: -27.577 bonds (distance) P-C4' energy: -27.273 flat angles C4'-P-C4' energy: -34.186 flat angles P-C4'-P energy: -19.545 tors. eta vs tors. theta energy: -50.867 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.019 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -580.390286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.390286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.385627 (E_RNA) where: Base-Base interactions energy: -418.940 where: short stacking energy: -167.849 Base-Backbone interact. energy: -0.575 local terms energy: -161.870436 where: bonds (distance) C4'-P energy: -28.225 bonds (distance) P-C4' energy: -27.537 flat angles C4'-P-C4' energy: -31.039 flat angles P-C4'-P energy: -25.175 tors. eta vs tors. theta energy: -49.894 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -571.859634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.859634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.193422 (E_RNA) where: Base-Base interactions energy: -412.787 where: short stacking energy: -155.188 Base-Backbone interact. energy: -0.286 local terms energy: -159.120355 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -29.735 flat angles C4'-P-C4' energy: -29.770 flat angles P-C4'-P energy: -24.229 tors. eta vs tors. theta energy: -50.920 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: 10 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -566.549191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.549191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.778795 (E_RNA) where: Base-Base interactions energy: -413.160 where: short stacking energy: -158.524 Base-Backbone interact. energy: -0.001 local terms energy: -153.616999 where: bonds (distance) C4'-P energy: -23.921 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -30.340 flat angles P-C4'-P energy: -23.188 tors. eta vs tors. theta energy: -49.668 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -563.229731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.229731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.637142 (E_RNA) where: Base-Base interactions energy: -408.472 where: short stacking energy: -156.264 Base-Backbone interact. energy: -0.009 local terms energy: -155.156458 where: bonds (distance) C4'-P energy: -30.183 bonds (distance) P-C4' energy: -20.418 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -23.732 tors. eta vs tors. theta energy: -50.490 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -513.156195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.156195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.033576 (E_RNA) where: Base-Base interactions energy: -387.152 where: short stacking energy: -146.329 Base-Backbone interact. energy: 0.849 local terms energy: -130.730117 where: bonds (distance) C4'-P energy: -21.305 bonds (distance) P-C4' energy: -17.382 flat angles C4'-P-C4' energy: -30.075 flat angles P-C4'-P energy: -23.975 tors. eta vs tors. theta energy: -37.992 Dist. restrs. and SS energy: 3.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -494.568989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.568989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.310420 (E_RNA) where: Base-Base interactions energy: -359.341 where: short stacking energy: -134.495 Base-Backbone interact. energy: 0.191 local terms energy: -136.159930 where: bonds (distance) C4'-P energy: -23.191 bonds (distance) P-C4' energy: -21.529 flat angles C4'-P-C4' energy: -28.501 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -39.486 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -467.993815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.993815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.808994 (E_RNA) where: Base-Base interactions energy: -337.718 where: short stacking energy: -124.322 Base-Backbone interact. energy: -0.057 local terms energy: -136.033843 where: bonds (distance) C4'-P energy: -19.256 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -28.746 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: -35.977 Dist. restrs. and SS energy: 5.815 (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: 8 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -483.436492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.436492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.093086 (E_RNA) where: Base-Base interactions energy: -360.701 where: short stacking energy: -132.036 Base-Backbone interact. energy: -0.550 local terms energy: -125.841381 where: bonds (distance) C4'-P energy: -16.632 bonds (distance) P-C4' energy: -21.794 flat angles C4'-P-C4' energy: -25.809 flat angles P-C4'-P energy: -18.527 tors. eta vs tors. theta energy: -43.080 Dist. restrs. and SS energy: 3.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -598.196883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.196883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.326595 (E_RNA) where: Base-Base interactions energy: -429.771 where: short stacking energy: -166.986 Base-Backbone interact. energy: -0.001 local terms energy: -168.555148 where: bonds (distance) C4'-P energy: -30.970 bonds (distance) P-C4' energy: -30.150 flat angles C4'-P-C4' energy: -29.511 flat angles P-C4'-P energy: -27.130 tors. eta vs tors. theta energy: -50.794 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -582.507774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.507774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.660007 (E_RNA) where: Base-Base interactions energy: -423.983 where: short stacking energy: -165.259 Base-Backbone interact. energy: -0.212 local terms energy: -161.813969 where: bonds (distance) C4'-P energy: -24.195 bonds (distance) P-C4' energy: -30.298 flat angles C4'-P-C4' energy: -32.549 flat angles P-C4'-P energy: -23.519 tors. eta vs tors. theta energy: -51.253 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.349 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -584.716181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.716181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.397501 (E_RNA) where: Base-Base interactions energy: -417.128 where: short stacking energy: -161.370 Base-Backbone interact. energy: -0.003 local terms energy: -168.266262 where: bonds (distance) C4'-P energy: -30.866 bonds (distance) P-C4' energy: -29.869 flat angles C4'-P-C4' energy: -33.480 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -52.349 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: 4, replica: 10 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -583.969840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.969840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.298465 (E_RNA) where: Base-Base interactions energy: -425.037 where: short stacking energy: -166.509 Base-Backbone interact. energy: -0.001 local terms energy: -159.260665 where: bonds (distance) C4'-P energy: -20.372 bonds (distance) P-C4' energy: -32.163 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -27.267 tors. eta vs tors. theta energy: -48.348 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: 9 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -568.672205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.672205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.278678 (E_RNA) where: Base-Base interactions energy: -413.892 where: short stacking energy: -159.701 Base-Backbone interact. energy: -0.123 local terms energy: -155.263545 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -23.104 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -24.342 tors. eta vs tors. theta energy: -48.557 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -563.708436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.708436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.243268 (E_RNA) where: Base-Base interactions energy: -415.591 where: short stacking energy: -162.670 Base-Backbone interact. energy: -0.000 local terms energy: -148.651514 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -20.253 flat angles C4'-P-C4' energy: -29.973 flat angles P-C4'-P energy: -21.929 tors. eta vs tors. theta energy: -49.977 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -510.151004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.151004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.954235 (E_RNA) where: Base-Base interactions energy: -381.129 where: short stacking energy: -144.759 Base-Backbone interact. energy: 0.923 local terms energy: -131.747704 where: bonds (distance) C4'-P energy: -20.870 bonds (distance) P-C4' energy: -25.438 flat angles C4'-P-C4' energy: -28.231 flat angles P-C4'-P energy: -19.441 tors. eta vs tors. theta energy: -37.767 Dist. restrs. and SS energy: 1.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -483.179159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.179159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.854786 (E_RNA) where: Base-Base interactions energy: -363.092 where: short stacking energy: -137.862 Base-Backbone interact. energy: 0.629 local terms energy: -125.392344 where: bonds (distance) C4'-P energy: -19.738 bonds (distance) P-C4' energy: -25.111 flat angles C4'-P-C4' energy: -24.996 flat angles P-C4'-P energy: -18.153 tors. eta vs tors. theta energy: -37.395 Dist. restrs. and SS energy: 4.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -485.087874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.087874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.366444 (E_RNA) where: Base-Base interactions energy: -359.123 where: short stacking energy: -137.971 Base-Backbone interact. energy: 0.028 local terms energy: -128.271532 where: bonds (distance) C4'-P energy: -18.681 bonds (distance) P-C4' energy: -22.792 flat angles C4'-P-C4' energy: -27.352 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -36.626 Dist. restrs. and SS energy: 2.279 (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: 8 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -504.881362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.881362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.064202 (E_RNA) where: Base-Base interactions energy: -366.574 where: short stacking energy: -131.123 Base-Backbone interact. energy: 1.435 local terms energy: -141.925194 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -27.699 flat angles C4'-P-C4' energy: -25.085 flat angles P-C4'-P energy: -25.571 tors. eta vs tors. theta energy: -39.278 Dist. restrs. and SS energy: 2.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -595.584658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.584658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.168072 (E_RNA) where: Base-Base interactions energy: -434.365 where: short stacking energy: -167.559 Base-Backbone interact. energy: -0.180 local terms energy: -163.380819 where: bonds (distance) C4'-P energy: -26.327 bonds (distance) P-C4' energy: -29.736 flat angles C4'-P-C4' energy: -34.950 flat angles P-C4'-P energy: -22.612 tors. eta vs tors. theta energy: -49.757 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.758 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -587.912002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.912002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.950382 (E_RNA) where: Base-Base interactions energy: -435.432 where: short stacking energy: -168.080 Base-Backbone interact. energy: -0.000 local terms energy: -152.517911 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -22.470 flat angles C4'-P-C4' energy: -34.720 flat angles P-C4'-P energy: -19.119 tors. eta vs tors. theta energy: -51.163 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: 3, replica: 3 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -583.392805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.392805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.843158 (E_RNA) where: Base-Base interactions energy: -422.921 where: short stacking energy: -167.117 Base-Backbone interact. energy: -0.005 local terms energy: -160.917134 where: bonds (distance) C4'-P energy: -26.001 bonds (distance) P-C4' energy: -24.204 flat angles C4'-P-C4' energy: -33.666 flat angles P-C4'-P energy: -25.985 tors. eta vs tors. theta energy: -51.061 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -566.292333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.292333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.521244 (E_RNA) where: Base-Base interactions energy: -415.187 where: short stacking energy: -156.369 Base-Backbone interact. energy: -0.001 local terms energy: -151.332964 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -26.312 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -47.981 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -556.030668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.030668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.247596 (E_RNA) where: Base-Base interactions energy: -414.201 where: short stacking energy: -157.846 Base-Backbone interact. energy: -0.002 local terms energy: -142.044846 where: bonds (distance) C4'-P energy: -16.031 bonds (distance) P-C4' energy: -25.978 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -20.204 tors. eta vs tors. theta energy: -48.808 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -552.922351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.922351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.546250 (E_RNA) where: Base-Base interactions energy: -409.416 where: short stacking energy: -154.761 Base-Backbone interact. energy: -0.124 local terms energy: -144.005640 where: bonds (distance) C4'-P energy: -20.612 bonds (distance) P-C4' energy: -26.883 flat angles C4'-P-C4' energy: -28.429 flat angles P-C4'-P energy: -19.153 tors. eta vs tors. theta energy: -48.928 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: 7, replica: 6 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -501.611468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.611468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.558172 (E_RNA) where: Base-Base interactions energy: -370.977 where: short stacking energy: -145.359 Base-Backbone interact. energy: 1.364 local terms energy: -135.945633 where: bonds (distance) C4'-P energy: -27.430 bonds (distance) P-C4' energy: -24.166 flat angles C4'-P-C4' energy: -26.527 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -36.017 Dist. restrs. and SS energy: 3.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -509.674496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.674496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.945390 (E_RNA) where: Base-Base interactions energy: -360.813 where: short stacking energy: -127.393 Base-Backbone interact. energy: -1.483 local terms energy: -150.648983 where: bonds (distance) C4'-P energy: -27.663 bonds (distance) P-C4' energy: -30.250 flat angles C4'-P-C4' energy: -29.727 flat angles P-C4'-P energy: -19.825 tors. eta vs tors. theta energy: -43.184 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: 9, replica: 8 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -476.022700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.022700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.520363 (E_RNA) where: Base-Base interactions energy: -361.805 where: short stacking energy: -129.773 Base-Backbone interact. energy: 1.830 local terms energy: -120.545361 where: bonds (distance) C4'-P energy: -21.105 bonds (distance) P-C4' energy: -22.529 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -14.832 tors. eta vs tors. theta energy: -32.289 Dist. restrs. and SS energy: 4.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -470.434571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.434571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.302946 (E_RNA) where: Base-Base interactions energy: -333.620 where: short stacking energy: -124.967 Base-Backbone interact. energy: -2.958 local terms energy: -139.725202 where: bonds (distance) C4'-P energy: -32.064 bonds (distance) P-C4' energy: -21.547 flat angles C4'-P-C4' energy: -26.325 flat angles P-C4'-P energy: -24.031 tors. eta vs tors. theta energy: -35.758 Dist. restrs. and SS energy: 5.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -590.888322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.888322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.024823 (E_RNA) where: Base-Base interactions energy: -423.303 where: short stacking energy: -162.451 Base-Backbone interact. energy: -0.007 local terms energy: -167.714582 where: bonds (distance) C4'-P energy: -28.220 bonds (distance) P-C4' energy: -27.618 flat angles C4'-P-C4' energy: -31.838 flat angles P-C4'-P energy: -27.762 tors. eta vs tors. theta energy: -52.277 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: 227 Temperature: 0.950000 Total energy: -586.833782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.833782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.271285 (E_RNA) where: Base-Base interactions energy: -425.461 where: short stacking energy: -163.701 Base-Backbone interact. energy: -0.001 local terms energy: -161.809273 where: bonds (distance) C4'-P energy: -23.878 bonds (distance) P-C4' energy: -34.053 flat angles C4'-P-C4' energy: -26.616 flat angles P-C4'-P energy: -27.046 tors. eta vs tors. theta energy: -50.217 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -581.271278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.271278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.646086 (E_RNA) where: Base-Base interactions energy: -422.200 where: short stacking energy: -163.315 Base-Backbone interact. energy: -0.001 local terms energy: -159.461476 where: bonds (distance) C4'-P energy: -25.765 bonds (distance) P-C4' energy: -25.883 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -24.255 tors. eta vs tors. theta energy: -51.804 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -573.990023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.990023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.403277 (E_RNA) where: Base-Base interactions energy: -408.455 where: short stacking energy: -157.532 Base-Backbone interact. energy: -0.001 local terms energy: -165.947092 where: bonds (distance) C4'-P energy: -25.305 bonds (distance) P-C4' energy: -30.987 flat angles C4'-P-C4' energy: -34.642 flat angles P-C4'-P energy: -22.818 tors. eta vs tors. theta energy: -52.196 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -565.663852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.663852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.966796 (E_RNA) where: Base-Base interactions energy: -424.988 where: short stacking energy: -171.853 Base-Backbone interact. energy: -0.003 local terms energy: -140.975670 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -20.364 flat angles C4'-P-C4' energy: -28.087 flat angles P-C4'-P energy: -17.528 tors. eta vs tors. theta energy: -47.429 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -562.717842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.717842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.091059 (E_RNA) where: Base-Base interactions energy: -419.407 where: short stacking energy: -159.852 Base-Backbone interact. energy: -0.968 local terms energy: -142.715758 where: bonds (distance) C4'-P energy: -21.513 bonds (distance) P-C4' energy: -27.105 flat angles C4'-P-C4' energy: -27.211 flat angles P-C4'-P energy: -18.909 tors. eta vs tors. theta energy: -47.978 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: 6 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -492.606155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.606155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.182533 (E_RNA) where: Base-Base interactions energy: -347.368 where: short stacking energy: -125.825 Base-Backbone interact. energy: -0.195 local terms energy: -147.619019 where: bonds (distance) C4'-P energy: -26.838 bonds (distance) P-C4' energy: -31.191 flat angles C4'-P-C4' energy: -31.559 flat angles P-C4'-P energy: -17.806 tors. eta vs tors. theta energy: -40.225 Dist. restrs. and SS energy: 2.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -494.207371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.207371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.744656 (E_RNA) where: Base-Base interactions energy: -375.201 where: short stacking energy: -139.241 Base-Backbone interact. energy: -0.681 local terms energy: -119.863034 where: bonds (distance) C4'-P energy: -23.170 bonds (distance) P-C4' energy: -14.917 flat angles C4'-P-C4' energy: -26.214 flat angles P-C4'-P energy: -17.725 tors. eta vs tors. theta energy: -37.837 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: 9, replica: 8 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -478.558227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.558227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.807577 (E_RNA) where: Base-Base interactions energy: -357.334 where: short stacking energy: -132.588 Base-Backbone interact. energy: -0.928 local terms energy: -122.544817 where: bonds (distance) C4'-P energy: -21.159 bonds (distance) P-C4' energy: -24.687 flat angles C4'-P-C4' energy: -26.852 flat angles P-C4'-P energy: -13.878 tors. eta vs tors. theta energy: -35.968 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: 7 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -469.665289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.665289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.963361 (E_RNA) where: Base-Base interactions energy: -339.161 where: short stacking energy: -124.819 Base-Backbone interact. energy: -0.259 local terms energy: -131.543576 where: bonds (distance) C4'-P energy: -19.598 bonds (distance) P-C4' energy: -22.444 flat angles C4'-P-C4' energy: -32.374 flat angles P-C4'-P energy: -16.955 tors. eta vs tors. theta energy: -40.173 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: 1, replica: 4 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -588.078792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.078792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.478676 (E_RNA) where: Base-Base interactions energy: -425.195 where: short stacking energy: -165.012 Base-Backbone interact. energy: -0.161 local terms energy: -163.123520 where: bonds (distance) C4'-P energy: -28.517 bonds (distance) P-C4' energy: -29.818 flat angles C4'-P-C4' energy: -28.849 flat angles P-C4'-P energy: -24.383 tors. eta vs tors. theta energy: -51.556 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -589.335053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.335053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.609578 (E_RNA) where: Base-Base interactions energy: -429.213 where: short stacking energy: -168.472 Base-Backbone interact. energy: -0.009 local terms energy: -160.387265 where: bonds (distance) C4'-P energy: -25.881 bonds (distance) P-C4' energy: -27.767 flat angles C4'-P-C4' energy: -31.045 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: -52.496 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -573.964410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.964410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.050512 (E_RNA) where: Base-Base interactions energy: -419.895 where: short stacking energy: -162.437 Base-Backbone interact. energy: -0.001 local terms energy: -154.738057 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -33.994 flat angles C4'-P-C4' energy: -24.149 flat angles P-C4'-P energy: -24.506 tors. eta vs tors. theta energy: -48.354 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.584 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -569.151549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.151549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.610866 (E_RNA) where: Base-Base interactions energy: -413.662 where: short stacking energy: -157.838 Base-Backbone interact. energy: -0.293 local terms energy: -155.655733 where: bonds (distance) C4'-P energy: -26.212 bonds (distance) P-C4' energy: -29.751 flat angles C4'-P-C4' energy: -28.937 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -49.647 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -565.553815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.553815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.786368 (E_RNA) where: Base-Base interactions energy: -412.047 where: short stacking energy: -156.150 Base-Backbone interact. energy: -0.254 local terms energy: -153.485170 where: bonds (distance) C4'-P energy: -21.218 bonds (distance) P-C4' energy: -28.742 flat angles C4'-P-C4' energy: -29.266 flat angles P-C4'-P energy: -23.509 tors. eta vs tors. theta energy: -50.751 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -555.000408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.000408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.301888 (E_RNA) where: Base-Base interactions energy: -408.260 where: short stacking energy: -150.575 Base-Backbone interact. energy: -0.011 local terms energy: -147.031394 where: bonds (distance) C4'-P energy: -27.294 bonds (distance) P-C4' energy: -22.646 flat angles C4'-P-C4' energy: -29.436 flat angles P-C4'-P energy: -20.887 tors. eta vs tors. theta energy: -46.769 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -502.589968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.589968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.247615 (E_RNA) where: Base-Base interactions energy: -373.053 where: short stacking energy: -136.334 Base-Backbone interact. energy: 0.253 local terms energy: -130.447771 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -20.096 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -17.000 tors. eta vs tors. theta energy: -39.311 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -481.058861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.058861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.569785 (E_RNA) where: Base-Base interactions energy: -345.846 where: short stacking energy: -128.120 Base-Backbone interact. energy: -1.187 local terms energy: -136.537044 where: bonds (distance) C4'-P energy: -26.643 bonds (distance) P-C4' energy: -26.592 flat angles C4'-P-C4' energy: -24.685 flat angles P-C4'-P energy: -15.896 tors. eta vs tors. theta energy: -42.722 Dist. restrs. and SS energy: 2.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -476.036707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.036707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.386247 (E_RNA) where: Base-Base interactions energy: -351.794 where: short stacking energy: -129.955 Base-Backbone interact. energy: 1.473 local terms energy: -131.065703 where: bonds (distance) C4'-P energy: -25.396 bonds (distance) P-C4' energy: -27.018 flat angles C4'-P-C4' energy: -24.438 flat angles P-C4'-P energy: -14.590 tors. eta vs tors. theta energy: -39.624 Dist. restrs. and SS energy: 5.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -488.286312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.286312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.342200 (E_RNA) where: Base-Base interactions energy: -365.593 where: short stacking energy: -140.219 Base-Backbone interact. energy: 0.460 local terms energy: -128.208923 where: bonds (distance) C4'-P energy: -22.535 bonds (distance) P-C4' energy: -24.572 flat angles C4'-P-C4' energy: -21.992 flat angles P-C4'-P energy: -19.945 tors. eta vs tors. theta energy: -39.165 Dist. restrs. and SS energy: 5.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -593.366918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.366918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.621663 (E_RNA) where: Base-Base interactions energy: -429.316 where: short stacking energy: -164.991 Base-Backbone interact. energy: -0.001 local terms energy: -164.304038 where: bonds (distance) C4'-P energy: -28.120 bonds (distance) P-C4' energy: -30.218 flat angles C4'-P-C4' energy: -29.372 flat angles P-C4'-P energy: -25.790 tors. eta vs tors. theta energy: -50.804 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -583.306722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.306722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.530713 (E_RNA) where: Base-Base interactions energy: -422.630 where: short stacking energy: -161.485 Base-Backbone interact. energy: -0.289 local terms energy: -160.733375 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -30.470 flat angles C4'-P-C4' energy: -30.168 flat angles P-C4'-P energy: -24.216 tors. eta vs tors. theta energy: -49.764 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -577.915462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.915462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.193884 (E_RNA) where: Base-Base interactions energy: -423.739 where: short stacking energy: -162.271 Base-Backbone interact. energy: -0.002 local terms energy: -154.453116 where: bonds (distance) C4'-P energy: -23.289 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -30.534 flat angles P-C4'-P energy: -23.094 tors. eta vs tors. theta energy: -50.467 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -576.988436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.988436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.235069 (E_RNA) where: Base-Base interactions energy: -421.289 where: short stacking energy: -164.172 Base-Backbone interact. energy: -0.005 local terms energy: -155.940784 where: bonds (distance) C4'-P energy: -25.041 bonds (distance) P-C4' energy: -26.890 flat angles C4'-P-C4' energy: -32.228 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: -49.515 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -565.831151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.831151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.273710 (E_RNA) where: Base-Base interactions energy: -416.053 where: short stacking energy: -158.979 Base-Backbone interact. energy: -0.001 local terms energy: -151.072244 where: bonds (distance) C4'-P energy: -25.206 bonds (distance) P-C4' energy: -26.801 flat angles C4'-P-C4' energy: -31.604 flat angles P-C4'-P energy: -17.065 tors. eta vs tors. theta energy: -50.397 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.852 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -562.562438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.562438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.951225 (E_RNA) where: Base-Base interactions energy: -406.854 where: short stacking energy: -158.885 Base-Backbone interact. energy: -0.001 local terms energy: -156.096147 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -24.255 flat angles C4'-P-C4' energy: -29.543 flat angles P-C4'-P energy: -26.675 tors. eta vs tors. theta energy: -51.541 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -499.556294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.556294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.974055 (E_RNA) where: Base-Base interactions energy: -365.969 where: short stacking energy: -137.567 Base-Backbone interact. energy: -0.032 local terms energy: -136.972370 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -24.905 flat angles C4'-P-C4' energy: -26.757 flat angles P-C4'-P energy: -24.248 tors. eta vs tors. theta energy: -37.838 Dist. restrs. and SS energy: 3.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -508.835681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.835681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.032777 (E_RNA) where: Base-Base interactions energy: -374.036 where: short stacking energy: -139.846 Base-Backbone interact. energy: -0.626 local terms energy: -137.370916 where: bonds (distance) C4'-P energy: -22.213 bonds (distance) P-C4' energy: -29.998 flat angles C4'-P-C4' energy: -27.982 flat angles P-C4'-P energy: -17.109 tors. eta vs tors. theta energy: -40.068 Dist. restrs. and SS energy: 3.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -467.762573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.762573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.324428 (E_RNA) where: Base-Base interactions energy: -349.832 where: short stacking energy: -126.642 Base-Backbone interact. energy: -0.304 local terms energy: -120.188978 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -18.128 flat angles C4'-P-C4' energy: -25.903 flat angles P-C4'-P energy: -16.481 tors. eta vs tors. theta energy: -36.224 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: 10, replica: 8 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -488.296675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.296675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.825117 (E_RNA) where: Base-Base interactions energy: -355.606 where: short stacking energy: -131.870 Base-Backbone interact. energy: 2.163 local terms energy: -136.382331 where: bonds (distance) C4'-P energy: -25.799 bonds (distance) P-C4' energy: -23.591 flat angles C4'-P-C4' energy: -31.771 flat angles P-C4'-P energy: -16.804 tors. eta vs tors. theta energy: -38.417 Dist. restrs. and SS energy: 1.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -596.377018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.377018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.652458 (E_RNA) where: Base-Base interactions energy: -437.625 where: short stacking energy: -167.178 Base-Backbone interact. energy: -0.240 local terms energy: -158.787604 where: bonds (distance) C4'-P energy: -27.351 bonds (distance) P-C4' energy: -29.015 flat angles C4'-P-C4' energy: -31.938 flat angles P-C4'-P energy: -18.655 tors. eta vs tors. theta energy: -51.828 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: 5 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -588.581490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.581490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.869688 (E_RNA) where: Base-Base interactions energy: -421.219 where: short stacking energy: -164.375 Base-Backbone interact. energy: -0.001 local terms energy: -167.650538 where: bonds (distance) C4'-P energy: -31.926 bonds (distance) P-C4' energy: -27.349 flat angles C4'-P-C4' energy: -31.555 flat angles P-C4'-P energy: -26.873 tors. eta vs tors. theta energy: -49.947 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -584.570933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.570933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.725221 (E_RNA) where: Base-Base interactions energy: -418.524 where: short stacking energy: -160.750 Base-Backbone interact. energy: -0.003 local terms energy: -166.198770 where: bonds (distance) C4'-P energy: -25.640 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -36.080 flat angles P-C4'-P energy: -26.960 tors. eta vs tors. theta energy: -51.489 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -573.684620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.684620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.904676 (E_RNA) where: Base-Base interactions energy: -417.652 where: short stacking energy: -162.218 Base-Backbone interact. energy: -0.015 local terms energy: -156.237848 where: bonds (distance) C4'-P energy: -28.467 bonds (distance) P-C4' energy: -20.569 flat angles C4'-P-C4' energy: -30.300 flat angles P-C4'-P energy: -27.161 tors. eta vs tors. theta energy: -49.741 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -563.817094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.817094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.805415 (E_RNA) where: Base-Base interactions energy: -408.697 where: short stacking energy: -160.379 Base-Backbone interact. energy: -0.003 local terms energy: -156.105383 where: bonds (distance) C4'-P energy: -26.921 bonds (distance) P-C4' energy: -23.987 flat angles C4'-P-C4' energy: -32.237 flat angles P-C4'-P energy: -23.185 tors. eta vs tors. theta energy: -49.776 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -559.887043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.887043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.341054 (E_RNA) where: Base-Base interactions energy: -408.541 where: short stacking energy: -159.160 Base-Backbone interact. energy: -0.030 local terms energy: -151.824964 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -28.460 flat angles C4'-P-C4' energy: -28.995 flat angles P-C4'-P energy: -18.405 tors. eta vs tors. theta energy: -50.132 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -504.798964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.798964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.555474 (E_RNA) where: Base-Base interactions energy: -366.898 where: short stacking energy: -142.426 Base-Backbone interact. energy: -0.532 local terms energy: -138.125176 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -24.058 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -36.639 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: 7 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -512.160480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.160480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.930004 (E_RNA) where: Base-Base interactions energy: -382.544 where: short stacking energy: -133.917 Base-Backbone interact. energy: -0.570 local terms energy: -129.815508 where: bonds (distance) C4'-P energy: -21.723 bonds (distance) P-C4' energy: -28.421 flat angles C4'-P-C4' energy: -23.674 flat angles P-C4'-P energy: -17.325 tors. eta vs tors. theta energy: -38.674 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -482.996555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.996555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.601768 (E_RNA) where: Base-Base interactions energy: -363.575 where: short stacking energy: -131.980 Base-Backbone interact. energy: -0.285 local terms energy: -119.741779 where: bonds (distance) C4'-P energy: -18.785 bonds (distance) P-C4' energy: -28.823 flat angles C4'-P-C4' energy: -25.040 flat angles P-C4'-P energy: -12.080 tors. eta vs tors. theta energy: -35.014 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -502.430226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.430226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.912512 (E_RNA) where: Base-Base interactions energy: -372.215 where: short stacking energy: -134.878 Base-Backbone interact. energy: 0.669 local terms energy: -133.366154 where: bonds (distance) C4'-P energy: -24.360 bonds (distance) P-C4' energy: -20.966 flat angles C4'-P-C4' energy: -29.563 flat angles P-C4'-P energy: -20.510 tors. eta vs tors. theta energy: -37.967 Dist. restrs. and SS energy: 2.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -597.691717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.691717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.893714 (E_RNA) where: Base-Base interactions energy: -426.196 where: short stacking energy: -165.862 Base-Backbone interact. energy: -0.001 local terms energy: -171.696203 where: bonds (distance) C4'-P energy: -32.159 bonds (distance) P-C4' energy: -31.625 flat angles C4'-P-C4' energy: -33.511 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -51.173 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -583.700620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.700620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.094161 (E_RNA) where: Base-Base interactions energy: -424.634 where: short stacking energy: -165.444 Base-Backbone interact. energy: -0.123 local terms energy: -159.337227 where: bonds (distance) C4'-P energy: -29.256 bonds (distance) P-C4' energy: -29.530 flat angles C4'-P-C4' energy: -28.085 flat angles P-C4'-P energy: -24.453 tors. eta vs tors. theta energy: -48.013 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: 231 Temperature: 1.000000 Total energy: -580.609390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.609390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.892185 (E_RNA) where: Base-Base interactions energy: -420.086 where: short stacking energy: -156.498 Base-Backbone interact. energy: -0.001 local terms energy: -160.804995 where: bonds (distance) C4'-P energy: -22.597 bonds (distance) P-C4' energy: -28.913 flat angles C4'-P-C4' energy: -30.207 flat angles P-C4'-P energy: -27.504 tors. eta vs tors. theta energy: -51.584 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -567.773953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.773953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.953549 (E_RNA) where: Base-Base interactions energy: -409.953 where: short stacking energy: -156.536 Base-Backbone interact. energy: -0.005 local terms energy: -157.995329 where: bonds (distance) C4'-P energy: -25.700 bonds (distance) P-C4' energy: -31.887 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -20.719 tors. eta vs tors. theta energy: -47.649 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: 3 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -573.488828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.488828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.687180 (E_RNA) where: Base-Base interactions energy: -417.079 where: short stacking energy: -155.943 Base-Backbone interact. energy: -0.007 local terms energy: -156.600671 where: bonds (distance) C4'-P energy: -27.227 bonds (distance) P-C4' energy: -28.170 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -18.311 tors. eta vs tors. theta energy: -51.280 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: 231 Temperature: 1.150000 Total energy: -568.607581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.607581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.718922 (E_RNA) where: Base-Base interactions energy: -413.956 where: short stacking energy: -156.862 Base-Backbone interact. energy: -0.157 local terms energy: -155.015409 where: bonds (distance) C4'-P energy: -24.237 bonds (distance) P-C4' energy: -23.360 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -25.905 tors. eta vs tors. theta energy: -51.056 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -487.636644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.636644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.578441 (E_RNA) where: Base-Base interactions energy: -348.835 where: short stacking energy: -140.408 Base-Backbone interact. energy: 0.414 local terms energy: -144.157149 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -29.238 flat angles C4'-P-C4' energy: -26.293 flat angles P-C4'-P energy: -23.107 tors. eta vs tors. theta energy: -40.068 Dist. restrs. and SS energy: 4.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -509.256331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.256331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.421748 (E_RNA) where: Base-Base interactions energy: -380.190 where: short stacking energy: -133.826 Base-Backbone interact. energy: -0.691 local terms energy: -130.541066 where: bonds (distance) C4'-P energy: -20.356 bonds (distance) P-C4' energy: -26.145 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -16.012 tors. eta vs tors. theta energy: -38.751 Dist. restrs. and SS energy: 2.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -470.003907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.003907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.869838 (E_RNA) where: Base-Base interactions energy: -352.741 where: short stacking energy: -125.275 Base-Backbone interact. energy: -0.989 local terms energy: -120.139583 where: bonds (distance) C4'-P energy: -23.905 bonds (distance) P-C4' energy: -20.813 flat angles C4'-P-C4' energy: -17.551 flat angles P-C4'-P energy: -19.852 tors. eta vs tors. theta energy: -38.019 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: 10, replica: 8 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -491.638160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.638160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.277265 (E_RNA) where: Base-Base interactions energy: -354.846 where: short stacking energy: -128.915 Base-Backbone interact. energy: 5.177 local terms energy: -146.607849 where: bonds (distance) C4'-P energy: -30.387 bonds (distance) P-C4' energy: -25.005 flat angles C4'-P-C4' energy: -30.851 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: -38.099 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: 10 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -596.575008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.575008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.951945 (E_RNA) where: Base-Base interactions energy: -426.518 where: short stacking energy: -165.342 Base-Backbone interact. energy: -0.000 local terms energy: -170.432981 where: bonds (distance) C4'-P energy: -27.076 bonds (distance) P-C4' energy: -32.798 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -27.754 tors. eta vs tors. theta energy: -51.134 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -591.972661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.972661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.308716 (E_RNA) where: Base-Base interactions energy: -428.014 where: short stacking energy: -166.000 Base-Backbone interact. energy: -0.000 local terms energy: -164.294423 where: bonds (distance) C4'-P energy: -26.883 bonds (distance) P-C4' energy: -26.623 flat angles C4'-P-C4' energy: -31.641 flat angles P-C4'-P energy: -27.537 tors. eta vs tors. theta energy: -51.609 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -584.128427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.128427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.451819 (E_RNA) where: Base-Base interactions energy: -420.206 where: short stacking energy: -167.786 Base-Backbone interact. energy: -0.000 local terms energy: -164.245768 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -29.906 flat angles C4'-P-C4' energy: -33.724 flat angles P-C4'-P energy: -25.390 tors. eta vs tors. theta energy: -49.501 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -572.340905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.340905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.951316 (E_RNA) where: Base-Base interactions energy: -419.844 where: short stacking energy: -163.254 Base-Backbone interact. energy: -0.001 local terms energy: -153.107064 where: bonds (distance) C4'-P energy: -26.438 bonds (distance) P-C4' energy: -24.470 flat angles C4'-P-C4' energy: -30.104 flat angles P-C4'-P energy: -20.606 tors. eta vs tors. theta energy: -51.489 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: 5, replica: 9 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -570.771791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.771791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.079170 (E_RNA) where: Base-Base interactions energy: -418.435 where: short stacking energy: -164.506 Base-Backbone interact. energy: 0.460 local terms energy: -153.103983 where: bonds (distance) C4'-P energy: -29.510 bonds (distance) P-C4' energy: -31.345 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -15.851 tors. eta vs tors. theta energy: -46.744 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: 3 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -559.202697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.202697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.466326 (E_RNA) where: Base-Base interactions energy: -415.957 where: short stacking energy: -147.428 Base-Backbone interact. energy: -0.011 local terms energy: -143.497910 where: bonds (distance) C4'-P energy: -22.121 bonds (distance) P-C4' energy: -22.890 flat angles C4'-P-C4' energy: -32.402 flat angles P-C4'-P energy: -15.668 tors. eta vs tors. theta energy: -50.417 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: 6 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -491.215365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.215365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.901624 (E_RNA) where: Base-Base interactions energy: -355.448 where: short stacking energy: -134.619 Base-Backbone interact. energy: -0.277 local terms energy: -138.175825 where: bonds (distance) C4'-P energy: -31.158 bonds (distance) P-C4' energy: -21.003 flat angles C4'-P-C4' energy: -28.872 flat angles P-C4'-P energy: -18.961 tors. eta vs tors. theta energy: -38.181 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: 8, replica: 7 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -506.990723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.990723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.799144 (E_RNA) where: Base-Base interactions energy: -368.100 where: short stacking energy: -132.887 Base-Backbone interact. energy: -0.478 local terms energy: -139.221677 where: bonds (distance) C4'-P energy: -23.209 bonds (distance) P-C4' energy: -27.587 flat angles C4'-P-C4' energy: -29.844 flat angles P-C4'-P energy: -20.741 tors. eta vs tors. theta energy: -37.841 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -505.725215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.725215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.761917 (E_RNA) where: Base-Base interactions energy: -376.852 where: short stacking energy: -139.856 Base-Backbone interact. energy: 0.196 local terms energy: -130.106467 where: bonds (distance) C4'-P energy: -19.172 bonds (distance) P-C4' energy: -22.710 flat angles C4'-P-C4' energy: -26.929 flat angles P-C4'-P energy: -21.993 tors. eta vs tors. theta energy: -39.302 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -482.288532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.288532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.909672 (E_RNA) where: Base-Base interactions energy: -342.901 where: short stacking energy: -124.579 Base-Backbone interact. energy: -0.613 local terms energy: -140.395317 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -23.029 flat angles C4'-P-C4' energy: -31.169 flat angles P-C4'-P energy: -21.950 tors. eta vs tors. theta energy: -38.488 Dist. restrs. and SS energy: 1.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -596.460665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.460665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.922299 (E_RNA) where: Base-Base interactions energy: -424.897 where: short stacking energy: -170.032 Base-Backbone interact. energy: -0.001 local terms energy: -172.023758 where: bonds (distance) C4'-P energy: -32.694 bonds (distance) P-C4' energy: -25.604 flat angles C4'-P-C4' energy: -36.397 flat angles P-C4'-P energy: -26.344 tors. eta vs tors. theta energy: -50.985 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -587.322783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.322783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.615963 (E_RNA) where: Base-Base interactions energy: -419.759 where: short stacking energy: -161.648 Base-Backbone interact. energy: -0.000 local terms energy: -167.856565 where: bonds (distance) C4'-P energy: -26.197 bonds (distance) P-C4' energy: -31.215 flat angles C4'-P-C4' energy: -33.878 flat angles P-C4'-P energy: -25.843 tors. eta vs tors. theta energy: -50.724 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: 233 Temperature: 1.000000 Total energy: -583.483708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.483708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.533822 (E_RNA) where: Base-Base interactions energy: -423.993 where: short stacking energy: -162.795 Base-Backbone interact. energy: -0.128 local terms energy: -159.412696 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -31.001 flat angles C4'-P-C4' energy: -32.667 flat angles P-C4'-P energy: -24.683 tors. eta vs tors. theta energy: -47.154 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: 9 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -570.888572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.888572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.443188 (E_RNA) where: Base-Base interactions energy: -414.302 where: short stacking energy: -159.089 Base-Backbone interact. energy: -0.001 local terms energy: -159.630064 where: bonds (distance) C4'-P energy: -29.680 bonds (distance) P-C4' energy: -24.784 flat angles C4'-P-C4' energy: -34.578 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: -48.048 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.490 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -567.129325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.129325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.521520 (E_RNA) where: Base-Base interactions energy: -420.099 where: short stacking energy: -161.860 Base-Backbone interact. energy: -0.001 local terms energy: -147.421673 where: bonds (distance) C4'-P energy: -18.301 bonds (distance) P-C4' energy: -28.062 flat angles C4'-P-C4' energy: -29.104 flat angles P-C4'-P energy: -22.644 tors. eta vs tors. theta energy: -49.311 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -498.677595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.677595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.292772 (E_RNA) where: Base-Base interactions energy: -370.607 where: short stacking energy: -138.281 Base-Backbone interact. energy: 0.782 local terms energy: -130.467758 where: bonds (distance) C4'-P energy: -20.383 bonds (distance) P-C4' energy: -27.686 flat angles C4'-P-C4' energy: -26.398 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: -34.963 Dist. restrs. and SS energy: 1.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -561.743275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.743275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.986973 (E_RNA) where: Base-Base interactions energy: -415.705 where: short stacking energy: -155.623 Base-Backbone interact. energy: -0.002 local terms energy: -146.280034 where: bonds (distance) C4'-P energy: -21.531 bonds (distance) P-C4' energy: -16.765 flat angles C4'-P-C4' energy: -32.346 flat angles P-C4'-P energy: -24.434 tors. eta vs tors. theta energy: -51.204 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: 7 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -497.922220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.922220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.881281 (E_RNA) where: Base-Base interactions energy: -368.225 where: short stacking energy: -137.203 Base-Backbone interact. energy: 1.317 local terms energy: -134.973722 where: bonds (distance) C4'-P energy: -28.235 bonds (distance) P-C4' energy: -27.952 flat angles C4'-P-C4' energy: -28.654 flat angles P-C4'-P energy: -9.498 tors. eta vs tors. theta energy: -40.635 Dist. restrs. and SS energy: 3.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -503.499999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.499999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.417201 (E_RNA) where: Base-Base interactions energy: -372.114 where: short stacking energy: -134.358 Base-Backbone interact. energy: -2.046 local terms energy: -131.256864 where: bonds (distance) C4'-P energy: -18.906 bonds (distance) P-C4' energy: -24.391 flat angles C4'-P-C4' energy: -27.989 flat angles P-C4'-P energy: -22.711 tors. eta vs tors. theta energy: -37.260 Dist. restrs. and SS energy: 1.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -481.507942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.507942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.378820 (E_RNA) where: Base-Base interactions energy: -356.722 where: short stacking energy: -136.861 Base-Backbone interact. energy: -0.414 local terms energy: -130.243399 where: bonds (distance) C4'-P energy: -17.484 bonds (distance) P-C4' energy: -20.365 flat angles C4'-P-C4' energy: -30.880 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -40.074 Dist. restrs. and SS energy: 5.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -592.812778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.812778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.086513 (E_RNA) where: Base-Base interactions energy: -430.462 where: short stacking energy: -168.722 Base-Backbone interact. energy: 0.159 local terms energy: -162.783656 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -29.967 flat angles C4'-P-C4' energy: -33.467 flat angles P-C4'-P energy: -24.185 tors. eta vs tors. theta energy: -48.934 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: 2 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -588.405271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.405271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.660500 (E_RNA) where: Base-Base interactions energy: -431.017 where: short stacking energy: -168.470 Base-Backbone interact. energy: -0.021 local terms energy: -157.622501 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -21.718 flat angles C4'-P-C4' energy: -36.152 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -49.245 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: 4 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -586.448550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.448550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.598787 (E_RNA) where: Base-Base interactions energy: -429.252 where: short stacking energy: -159.364 Base-Backbone interact. energy: -0.041 local terms energy: -157.305142 where: bonds (distance) C4'-P energy: -20.107 bonds (distance) P-C4' energy: -29.019 flat angles C4'-P-C4' energy: -32.661 flat angles P-C4'-P energy: -25.473 tors. eta vs tors. theta energy: -50.045 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -574.890133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.890133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.468362 (E_RNA) where: Base-Base interactions energy: -419.118 where: short stacking energy: -165.852 Base-Backbone interact. energy: -0.001 local terms energy: -156.348928 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -29.028 flat angles C4'-P-C4' energy: -31.152 flat angles P-C4'-P energy: -24.275 tors. eta vs tors. theta energy: -47.502 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -557.718192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.718192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.746652 (E_RNA) where: Base-Base interactions energy: -415.037 where: short stacking energy: -159.822 Base-Backbone interact. energy: -0.212 local terms energy: -143.497560 where: bonds (distance) C4'-P energy: -28.884 bonds (distance) P-C4' energy: -22.167 flat angles C4'-P-C4' energy: -25.991 flat angles P-C4'-P energy: -18.629 tors. eta vs tors. theta energy: -47.826 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: 6, replica: 6 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -490.408301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.408301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.969581 (E_RNA) where: Base-Base interactions energy: -364.484 where: short stacking energy: -133.296 Base-Backbone interact. energy: -0.032 local terms energy: -128.453319 where: bonds (distance) C4'-P energy: -22.462 bonds (distance) P-C4' energy: -25.204 flat angles C4'-P-C4' energy: -22.662 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -35.170 Dist. restrs. and SS energy: 2.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -553.503918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.503918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.779676 (E_RNA) where: Base-Base interactions energy: -413.066 where: short stacking energy: -154.135 Base-Backbone interact. energy: -0.024 local terms energy: -140.689467 where: bonds (distance) C4'-P energy: -24.213 bonds (distance) P-C4' energy: -18.006 flat angles C4'-P-C4' energy: -27.480 flat angles P-C4'-P energy: -19.221 tors. eta vs tors. theta energy: -51.768 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: 7 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -500.806709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.806709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.600072 (E_RNA) where: Base-Base interactions energy: -375.110 where: short stacking energy: -135.448 Base-Backbone interact. energy: -0.760 local terms energy: -129.730444 where: bonds (distance) C4'-P energy: -18.095 bonds (distance) P-C4' energy: -32.378 flat angles C4'-P-C4' energy: -25.916 flat angles P-C4'-P energy: -14.273 tors. eta vs tors. theta energy: -39.068 Dist. restrs. and SS energy: 4.793 (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: 8 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -490.761043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.761043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.067807 (E_RNA) where: Base-Base interactions energy: -367.937 where: short stacking energy: -134.512 Base-Backbone interact. energy: -1.103 local terms energy: -126.027891 where: bonds (distance) C4'-P energy: -24.785 bonds (distance) P-C4' energy: -24.480 flat angles C4'-P-C4' energy: -21.580 flat angles P-C4'-P energy: -21.160 tors. eta vs tors. theta energy: -34.023 Dist. restrs. and SS energy: 4.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -466.904773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.904773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.684448 (E_RNA) where: Base-Base interactions energy: -344.127 where: short stacking energy: -128.462 Base-Backbone interact. energy: 3.047 local terms energy: -128.604329 where: bonds (distance) C4'-P energy: -27.572 bonds (distance) P-C4' energy: -24.647 flat angles C4'-P-C4' energy: -24.287 flat angles P-C4'-P energy: -15.458 tors. eta vs tors. theta energy: -36.640 Dist. restrs. and SS energy: 2.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -586.821836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.821836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.444139 (E_RNA) where: Base-Base interactions energy: -427.747 where: short stacking energy: -164.126 Base-Backbone interact. energy: 1.162 local terms energy: -160.859059 where: bonds (distance) C4'-P energy: -26.660 bonds (distance) P-C4' energy: -33.362 flat angles C4'-P-C4' energy: -33.141 flat angles P-C4'-P energy: -18.545 tors. eta vs tors. theta energy: -49.151 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -586.082184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.082184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.363134 (E_RNA) where: Base-Base interactions energy: -429.340 where: short stacking energy: -162.885 Base-Backbone interact. energy: -0.001 local terms energy: -157.022465 where: bonds (distance) C4'-P energy: -22.642 bonds (distance) P-C4' energy: -28.397 flat angles C4'-P-C4' energy: -30.752 flat angles P-C4'-P energy: -25.189 tors. eta vs tors. theta energy: -50.043 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -575.377331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.377331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.662254 (E_RNA) where: Base-Base interactions energy: -419.454 where: short stacking energy: -161.766 Base-Backbone interact. energy: -0.400 local terms energy: -155.808318 where: bonds (distance) C4'-P energy: -26.889 bonds (distance) P-C4' energy: -26.765 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -47.518 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -575.429503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.429503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.477367 (E_RNA) where: Base-Base interactions energy: -412.813 where: short stacking energy: -163.734 Base-Backbone interact. energy: -0.001 local terms energy: -162.663597 where: bonds (distance) C4'-P energy: -28.169 bonds (distance) P-C4' energy: -28.319 flat angles C4'-P-C4' energy: -33.791 flat angles P-C4'-P energy: -21.183 tors. eta vs tors. theta energy: -51.202 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: 9 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -575.267848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.267848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.939907 (E_RNA) where: Base-Base interactions energy: -419.471 where: short stacking energy: -165.128 Base-Backbone interact. energy: -0.008 local terms energy: -156.980699 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -22.651 flat angles C4'-P-C4' energy: -32.659 flat angles P-C4'-P energy: -25.475 tors. eta vs tors. theta energy: -49.204 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.520 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -561.096501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.096501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.448108 (E_RNA) where: Base-Base interactions energy: -419.503 where: short stacking energy: -164.515 Base-Backbone interact. energy: -0.001 local terms energy: -141.944690 where: bonds (distance) C4'-P energy: -17.807 bonds (distance) P-C4' energy: -24.840 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -19.590 tors. eta vs tors. theta energy: -48.898 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: 7, replica: 6 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -487.027670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.027670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.287856 (E_RNA) where: Base-Base interactions energy: -349.183 where: short stacking energy: -133.368 Base-Backbone interact. energy: 2.521 local terms energy: -143.625381 where: bonds (distance) C4'-P energy: -23.699 bonds (distance) P-C4' energy: -29.515 flat angles C4'-P-C4' energy: -31.180 flat angles P-C4'-P energy: -24.844 tors. eta vs tors. theta energy: -34.388 Dist. restrs. and SS energy: 3.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -500.250661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.250661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.991921 (E_RNA) where: Base-Base interactions energy: -374.734 where: short stacking energy: -140.728 Base-Backbone interact. energy: -1.511 local terms energy: -129.746612 where: bonds (distance) C4'-P energy: -22.267 bonds (distance) P-C4' energy: -25.707 flat angles C4'-P-C4' energy: -23.728 flat angles P-C4'-P energy: -24.325 tors. eta vs tors. theta energy: -33.720 Dist. restrs. and SS energy: 5.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -493.750054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.750054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.572621 (E_RNA) where: Base-Base interactions energy: -359.117 where: short stacking energy: -128.967 Base-Backbone interact. energy: -0.960 local terms energy: -136.495713 where: bonds (distance) C4'-P energy: -20.562 bonds (distance) P-C4' energy: -26.979 flat angles C4'-P-C4' energy: -27.869 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -39.302 Dist. restrs. and SS energy: 2.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -474.472306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.472306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.126333 (E_RNA) where: Base-Base interactions energy: -362.975 where: short stacking energy: -134.888 Base-Backbone interact. energy: -1.374 local terms energy: -113.776529 where: bonds (distance) C4'-P energy: -18.583 bonds (distance) P-C4' energy: -11.811 flat angles C4'-P-C4' energy: -25.029 flat angles P-C4'-P energy: -16.662 tors. eta vs tors. theta energy: -41.691 Dist. restrs. and SS energy: 3.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -592.479648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.479648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.630446 (E_RNA) where: Base-Base interactions energy: -425.766 where: short stacking energy: -163.472 Base-Backbone interact. energy: -0.082 local terms energy: -166.782012 where: bonds (distance) C4'-P energy: -32.224 bonds (distance) P-C4' energy: -28.900 flat angles C4'-P-C4' energy: -29.704 flat angles P-C4'-P energy: -25.700 tors. eta vs tors. theta energy: -50.254 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -589.241160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.241160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.425994 (E_RNA) where: Base-Base interactions energy: -429.149 where: short stacking energy: -164.371 Base-Backbone interact. energy: -0.001 local terms energy: -160.275915 where: bonds (distance) C4'-P energy: -24.602 bonds (distance) P-C4' energy: -30.233 flat angles C4'-P-C4' energy: -33.619 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -49.692 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -570.644578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.644578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.977250 (E_RNA) where: Base-Base interactions energy: -416.483 where: short stacking energy: -161.836 Base-Backbone interact. energy: -0.005 local terms energy: -154.488995 where: bonds (distance) C4'-P energy: -21.930 bonds (distance) P-C4' energy: -27.921 flat angles C4'-P-C4' energy: -32.148 flat angles P-C4'-P energy: -24.141 tors. eta vs tors. theta energy: -48.349 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: 4, replica: 2 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -582.480301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.480301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.062846 (E_RNA) where: Base-Base interactions energy: -429.715 where: short stacking energy: -171.368 Base-Backbone interact. energy: -0.001 local terms energy: -153.347120 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -23.973 tors. eta vs tors. theta energy: -50.366 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -564.943214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.943214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.806158 (E_RNA) where: Base-Base interactions energy: -415.501 where: short stacking energy: -154.856 Base-Backbone interact. energy: -0.001 local terms energy: -150.543576 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -20.348 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -23.119 tors. eta vs tors. theta energy: -48.986 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -550.886490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.886490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.026498 (E_RNA) where: Base-Base interactions energy: -418.854 where: short stacking energy: -164.052 Base-Backbone interact. energy: -0.280 local terms energy: -131.892917 where: bonds (distance) C4'-P energy: -19.950 bonds (distance) P-C4' energy: -20.681 flat angles C4'-P-C4' energy: -28.322 flat angles P-C4'-P energy: -15.822 tors. eta vs tors. theta energy: -47.117 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -512.489052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.489052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.627768 (E_RNA) where: Base-Base interactions energy: -374.885 where: short stacking energy: -135.829 Base-Backbone interact. energy: -0.734 local terms energy: -139.008865 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -26.161 flat angles C4'-P-C4' energy: -31.510 flat angles P-C4'-P energy: -17.557 tors. eta vs tors. theta energy: -39.344 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: 8, replica: 6 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -494.187507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.187507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.599277 (E_RNA) where: Base-Base interactions energy: -364.535 where: short stacking energy: -134.190 Base-Backbone interact. energy: 2.307 local terms energy: -133.370625 where: bonds (distance) C4'-P energy: -24.940 bonds (distance) P-C4' energy: -20.151 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -19.146 tors. eta vs tors. theta energy: -37.972 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: 9, replica: 7 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -488.875728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.875728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.446225 (E_RNA) where: Base-Base interactions energy: -363.397 where: short stacking energy: -133.735 Base-Backbone interact. energy: -1.902 local terms energy: -126.147097 where: bonds (distance) C4'-P energy: -16.414 bonds (distance) P-C4' energy: -25.854 flat angles C4'-P-C4' energy: -28.050 flat angles P-C4'-P energy: -17.331 tors. eta vs tors. theta energy: -38.498 Dist. restrs. and SS energy: 2.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -456.430736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.430736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.550486 (E_RNA) where: Base-Base interactions energy: -330.236 where: short stacking energy: -123.946 Base-Backbone interact. energy: -0.499 local terms energy: -127.815405 where: bonds (distance) C4'-P energy: -14.420 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -32.610 flat angles P-C4'-P energy: -20.240 tors. eta vs tors. theta energy: -35.915 Dist. restrs. and SS energy: 2.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -600.864656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.864656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.004125 (E_RNA) where: Base-Base interactions energy: -434.411 where: short stacking energy: -169.146 Base-Backbone interact. energy: -0.001 local terms energy: -166.592855 where: bonds (distance) C4'-P energy: -28.450 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -29.369 tors. eta vs tors. theta energy: -52.174 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -579.506340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.506340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.623491 (E_RNA) where: Base-Base interactions energy: -420.853 where: short stacking energy: -163.944 Base-Backbone interact. energy: -0.005 local terms energy: -158.765042 where: bonds (distance) C4'-P energy: -22.898 bonds (distance) P-C4' energy: -30.947 flat angles C4'-P-C4' energy: -32.769 flat angles P-C4'-P energy: -23.073 tors. eta vs tors. theta energy: -49.078 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: 10 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -584.155207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.155207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.254034 (E_RNA) where: Base-Base interactions energy: -430.884 where: short stacking energy: -168.595 Base-Backbone interact. energy: -0.004 local terms energy: -153.366286 where: bonds (distance) C4'-P energy: -25.647 bonds (distance) P-C4' energy: -27.282 flat angles C4'-P-C4' energy: -27.080 flat angles P-C4'-P energy: -23.351 tors. eta vs tors. theta energy: -50.007 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: 4, replica: 9 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -575.600020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.600020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.743110 (E_RNA) where: Base-Base interactions energy: -423.701 where: short stacking energy: -160.046 Base-Backbone interact. energy: -0.005 local terms energy: -152.743078 where: bonds (distance) C4'-P energy: -22.569 bonds (distance) P-C4' energy: -23.767 flat angles C4'-P-C4' energy: -29.631 flat angles P-C4'-P energy: -24.568 tors. eta vs tors. theta energy: -52.209 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.706 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -582.282155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.282155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.469064 (E_RNA) where: Base-Base interactions energy: -426.173 where: short stacking energy: -164.474 Base-Backbone interact. energy: -0.889 local terms energy: -155.408036 where: bonds (distance) C4'-P energy: -24.762 bonds (distance) P-C4' energy: -26.532 flat angles C4'-P-C4' energy: -31.727 flat angles P-C4'-P energy: -24.586 tors. eta vs tors. theta energy: -47.802 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -555.616465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.616465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.137002 (E_RNA) where: Base-Base interactions energy: -408.575 where: short stacking energy: -156.552 Base-Backbone interact. energy: -0.002 local terms energy: -147.560422 where: bonds (distance) C4'-P energy: -20.283 bonds (distance) P-C4' energy: -27.611 flat angles C4'-P-C4' energy: -26.771 flat angles P-C4'-P energy: -23.326 tors. eta vs tors. theta energy: -49.570 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: 8 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -513.602030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.602030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.406474 (E_RNA) where: Base-Base interactions energy: -390.155 where: short stacking energy: -142.447 Base-Backbone interact. energy: -0.513 local terms energy: -126.738352 where: bonds (distance) C4'-P energy: -14.543 bonds (distance) P-C4' energy: -18.872 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -20.296 tors. eta vs tors. theta energy: -41.799 Dist. restrs. and SS energy: 3.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -492.393428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.393428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.722647 (E_RNA) where: Base-Base interactions energy: -364.553 where: short stacking energy: -134.393 Base-Backbone interact. energy: -0.078 local terms energy: -130.090915 where: bonds (distance) C4'-P energy: -19.145 bonds (distance) P-C4' energy: -24.744 flat angles C4'-P-C4' energy: -32.331 flat angles P-C4'-P energy: -18.252 tors. eta vs tors. theta energy: -35.619 Dist. restrs. and SS energy: 2.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -483.726904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.726904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.764685 (E_RNA) where: Base-Base interactions energy: -361.468 where: short stacking energy: -133.800 Base-Backbone interact. energy: -0.696 local terms energy: -123.600511 where: bonds (distance) C4'-P energy: -20.972 bonds (distance) P-C4' energy: -25.381 flat angles C4'-P-C4' energy: -27.041 flat angles P-C4'-P energy: -11.335 tors. eta vs tors. theta energy: -38.871 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: 10, replica: 1 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -491.445967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.445967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.787712 (E_RNA) where: Base-Base interactions energy: -361.212 where: short stacking energy: -132.064 Base-Backbone interact. energy: -0.103 local terms energy: -131.473006 where: bonds (distance) C4'-P energy: -22.307 bonds (distance) P-C4' energy: -22.494 flat angles C4'-P-C4' energy: -29.117 flat angles P-C4'-P energy: -17.766 tors. eta vs tors. theta energy: -39.790 Dist. restrs. and SS energy: 1.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -597.502857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.502857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.766123 (E_RNA) where: Base-Base interactions energy: -425.257 where: short stacking energy: -166.046 Base-Backbone interact. energy: -0.003 local terms energy: -172.506920 where: bonds (distance) C4'-P energy: -29.332 bonds (distance) P-C4' energy: -30.981 flat angles C4'-P-C4' energy: -32.433 flat angles P-C4'-P energy: -27.231 tors. eta vs tors. theta energy: -52.530 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: 5 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -583.098169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.098169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.359747 (E_RNA) where: Base-Base interactions energy: -435.660 where: short stacking energy: -167.760 Base-Backbone interact. energy: -0.003 local terms energy: -147.697171 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -21.707 flat angles C4'-P-C4' energy: -27.698 flat angles P-C4'-P energy: -20.099 tors. eta vs tors. theta energy: -52.170 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -582.671532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.671532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.238023 (E_RNA) where: Base-Base interactions energy: -418.818 where: short stacking energy: -160.493 Base-Backbone interact. energy: -0.416 local terms energy: -164.004043 where: bonds (distance) C4'-P energy: -21.792 bonds (distance) P-C4' energy: -31.918 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -26.933 tors. eta vs tors. theta energy: -51.713 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -582.408995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.408995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.691272 (E_RNA) where: Base-Base interactions energy: -423.183 where: short stacking energy: -159.437 Base-Backbone interact. energy: -0.043 local terms energy: -159.464820 where: bonds (distance) C4'-P energy: -23.522 bonds (distance) P-C4' energy: -30.274 flat angles C4'-P-C4' energy: -31.665 flat angles P-C4'-P energy: -24.329 tors. eta vs tors. theta energy: -49.675 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: 3 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -557.371878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.371878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.862505 (E_RNA) where: Base-Base interactions energy: -420.135 where: short stacking energy: -161.731 Base-Backbone interact. energy: -0.045 local terms energy: -137.682401 where: bonds (distance) C4'-P energy: -21.394 bonds (distance) P-C4' energy: -19.567 flat angles C4'-P-C4' energy: -27.248 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -49.316 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -565.100877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.100877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.203416 (E_RNA) where: Base-Base interactions energy: -408.264 where: short stacking energy: -157.364 Base-Backbone interact. energy: -0.042 local terms energy: -156.897433 where: bonds (distance) C4'-P energy: -28.215 bonds (distance) P-C4' energy: -25.591 flat angles C4'-P-C4' energy: -33.539 flat angles P-C4'-P energy: -20.626 tors. eta vs tors. theta energy: -48.927 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: 7, replica: 8 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -494.957283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.957283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.656802 (E_RNA) where: Base-Base interactions energy: -359.391 where: short stacking energy: -138.421 Base-Backbone interact. energy: 0.373 local terms energy: -139.638440 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -23.844 flat angles C4'-P-C4' energy: -30.279 flat angles P-C4'-P energy: -22.208 tors. eta vs tors. theta energy: -38.121 Dist. restrs. and SS energy: 3.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -496.803941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.803941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.368968 (E_RNA) where: Base-Base interactions energy: -360.062 where: short stacking energy: -135.646 Base-Backbone interact. energy: -1.084 local terms energy: -136.223490 where: bonds (distance) C4'-P energy: -25.242 bonds (distance) P-C4' energy: -19.995 flat angles C4'-P-C4' energy: -31.433 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -39.060 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: 1 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -489.922023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.922023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.376599 (E_RNA) where: Base-Base interactions energy: -364.763 where: short stacking energy: -136.970 Base-Backbone interact. energy: -1.053 local terms energy: -128.561061 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -17.772 flat angles C4'-P-C4' energy: -28.476 flat angles P-C4'-P energy: -14.748 tors. eta vs tors. theta energy: -42.208 Dist. restrs. and SS energy: 4.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -490.176065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.176065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.918334 (E_RNA) where: Base-Base interactions energy: -365.529 where: short stacking energy: -137.158 Base-Backbone interact. energy: -0.931 local terms energy: -125.458409 where: bonds (distance) C4'-P energy: -21.522 bonds (distance) P-C4' energy: -28.360 flat angles C4'-P-C4' energy: -28.325 flat angles P-C4'-P energy: -10.046 tors. eta vs tors. theta energy: -37.206 Dist. restrs. and SS energy: 1.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -597.236298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.236298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.335630 (E_RNA) where: Base-Base interactions energy: -429.380 where: short stacking energy: -165.579 Base-Backbone interact. energy: -0.003 local terms energy: -167.952564 where: bonds (distance) C4'-P energy: -30.429 bonds (distance) P-C4' energy: -31.237 flat angles C4'-P-C4' energy: -32.234 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -51.582 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: 9 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -590.435217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.435217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.612583 (E_RNA) where: Base-Base interactions energy: -431.596 where: short stacking energy: -170.246 Base-Backbone interact. energy: -0.002 local terms energy: -159.337613 where: bonds (distance) C4'-P energy: -22.019 bonds (distance) P-C4' energy: -29.862 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -24.223 tors. eta vs tors. theta energy: -50.658 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -583.010323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.010323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.526232 (E_RNA) where: Base-Base interactions energy: -422.377 where: short stacking energy: -164.056 Base-Backbone interact. energy: -0.002 local terms energy: -161.397219 where: bonds (distance) C4'-P energy: -28.656 bonds (distance) P-C4' energy: -29.024 flat angles C4'-P-C4' energy: -30.876 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -48.776 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -568.425417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.425417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.794634 (E_RNA) where: Base-Base interactions energy: -419.623 where: short stacking energy: -162.400 Base-Backbone interact. energy: -0.004 local terms energy: -149.167583 where: bonds (distance) C4'-P energy: -22.232 bonds (distance) P-C4' energy: -24.373 flat angles C4'-P-C4' energy: -32.109 flat angles P-C4'-P energy: -22.291 tors. eta vs tors. theta energy: -48.163 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: 5, replica: 10 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -566.138846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.138846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.445267 (E_RNA) where: Base-Base interactions energy: -412.178 where: short stacking energy: -162.213 Base-Backbone interact. energy: -0.178 local terms energy: -154.088644 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -23.305 flat angles C4'-P-C4' energy: -32.763 flat angles P-C4'-P energy: -24.791 tors. eta vs tors. theta energy: -51.176 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: 2 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -560.963180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.963180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.175341 (E_RNA) where: Base-Base interactions energy: -417.099 where: short stacking energy: -156.297 Base-Backbone interact. energy: 0.072 local terms energy: -144.148248 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -18.736 flat angles C4'-P-C4' energy: -29.012 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: -48.352 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: 8 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -513.028004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.028004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.039291 (E_RNA) where: Base-Base interactions energy: -379.401 where: short stacking energy: -137.604 Base-Backbone interact. energy: -0.865 local terms energy: -134.773939 where: bonds (distance) C4'-P energy: -18.503 bonds (distance) P-C4' energy: -29.322 flat angles C4'-P-C4' energy: -29.085 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -36.046 Dist. restrs. and SS energy: 2.011 (S_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: 239 Temperature: 1.250000 Total energy: -481.834459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.834459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.057509 (E_RNA) where: Base-Base interactions energy: -355.467 where: short stacking energy: -130.660 Base-Backbone interact. energy: -1.284 local terms energy: -130.306607 where: bonds (distance) C4'-P energy: -24.435 bonds (distance) P-C4' energy: -23.157 flat angles C4'-P-C4' energy: -29.933 flat angles P-C4'-P energy: -19.881 tors. eta vs tors. theta energy: -32.901 Dist. restrs. and SS energy: 5.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -493.764390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.764390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.560645 (E_RNA) where: Base-Base interactions energy: -365.587 where: short stacking energy: -129.879 Base-Backbone interact. energy: -1.548 local terms energy: -127.425314 where: bonds (distance) C4'-P energy: -18.406 bonds (distance) P-C4' energy: -23.054 flat angles C4'-P-C4' energy: -27.772 flat angles P-C4'-P energy: -21.495 tors. eta vs tors. theta energy: -36.698 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -484.578978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.578978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.157443 (E_RNA) where: Base-Base interactions energy: -366.830 where: short stacking energy: -133.668 Base-Backbone interact. energy: -1.285 local terms energy: -117.042039 where: bonds (distance) C4'-P energy: -21.648 bonds (distance) P-C4' energy: -17.295 flat angles C4'-P-C4' energy: -20.563 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: -35.615 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -596.335376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.335376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.425124 (E_RNA) where: Base-Base interactions energy: -431.109 where: short stacking energy: -165.729 Base-Backbone interact. energy: -0.001 local terms energy: -165.315616 where: bonds (distance) C4'-P energy: -28.324 bonds (distance) P-C4' energy: -24.298 flat angles C4'-P-C4' energy: -33.696 flat angles P-C4'-P energy: -27.318 tors. eta vs tors. theta energy: -51.679 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: 9 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -582.095610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.095610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.534395 (E_RNA) where: Base-Base interactions energy: -419.886 where: short stacking energy: -164.449 Base-Backbone interact. energy: -0.005 local terms energy: -164.415783 where: bonds (distance) C4'-P energy: -28.089 bonds (distance) P-C4' energy: -29.768 flat angles C4'-P-C4' energy: -33.072 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -49.247 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.772 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -575.499402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.499402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.563337 (E_RNA) where: Base-Base interactions energy: -423.602 where: short stacking energy: -158.601 Base-Backbone interact. energy: -0.041 local terms energy: -151.919858 where: bonds (distance) C4'-P energy: -25.036 bonds (distance) P-C4' energy: -24.035 flat angles C4'-P-C4' energy: -32.722 flat angles P-C4'-P energy: -21.925 tors. eta vs tors. theta energy: -48.201 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -573.558814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.558814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.988169 (E_RNA) where: Base-Base interactions energy: -417.043 where: short stacking energy: -160.957 Base-Backbone interact. energy: -0.165 local terms energy: -156.779740 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -26.355 flat angles C4'-P-C4' energy: -32.095 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -50.521 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -566.987219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.987219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.394711 (E_RNA) where: Base-Base interactions energy: -414.410 where: short stacking energy: -157.234 Base-Backbone interact. energy: -0.001 local terms energy: -152.984019 where: bonds (distance) C4'-P energy: -21.753 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -34.159 flat angles P-C4'-P energy: -21.536 tors. eta vs tors. theta energy: -49.508 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -562.181152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.181152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.831362 (E_RNA) where: Base-Base interactions energy: -418.803 where: short stacking energy: -160.344 Base-Backbone interact. energy: -0.282 local terms energy: -143.746495 where: bonds (distance) C4'-P energy: -25.921 bonds (distance) P-C4' energy: -19.836 flat angles C4'-P-C4' energy: -27.118 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -49.245 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: 6 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -474.428147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.428147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.688629 (E_RNA) where: Base-Base interactions energy: -361.562 where: short stacking energy: -130.565 Base-Backbone interact. energy: 1.740 local terms energy: -115.866481 where: bonds (distance) C4'-P energy: -18.160 bonds (distance) P-C4' energy: -18.217 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -17.206 tors. eta vs tors. theta energy: -32.847 Dist. restrs. and SS energy: 1.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -496.389235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.389235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.145060 (E_RNA) where: Base-Base interactions energy: -373.180 where: short stacking energy: -135.346 Base-Backbone interact. energy: 0.663 local terms energy: -124.628130 where: bonds (distance) C4'-P energy: -26.412 bonds (distance) P-C4' energy: -21.371 flat angles C4'-P-C4' energy: -28.076 flat angles P-C4'-P energy: -11.995 tors. eta vs tors. theta energy: -36.773 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -498.800077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.800077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.341354 (E_RNA) where: Base-Base interactions energy: -380.072 where: short stacking energy: -134.377 Base-Backbone interact. energy: -0.324 local terms energy: -118.945892 where: bonds (distance) C4'-P energy: -19.520 bonds (distance) P-C4' energy: -20.482 flat angles C4'-P-C4' energy: -23.951 flat angles P-C4'-P energy: -21.311 tors. eta vs tors. theta energy: -33.682 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: 10, replica: 1 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -489.824714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.824714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.604564 (E_RNA) where: Base-Base interactions energy: -371.813 where: short stacking energy: -131.020 Base-Backbone interact. energy: 0.805 local terms energy: -119.596787 where: bonds (distance) C4'-P energy: -24.462 bonds (distance) P-C4' energy: -19.639 flat angles C4'-P-C4' energy: -19.588 flat angles P-C4'-P energy: -19.300 tors. eta vs tors. theta energy: -36.607 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -601.033779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.033779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.033779 (E_RNA) where: Base-Base interactions energy: -436.852 where: short stacking energy: -167.314 Base-Backbone interact. energy: -0.041 local terms energy: -164.140740 where: bonds (distance) C4'-P energy: -30.247 bonds (distance) P-C4' energy: -28.563 flat angles C4'-P-C4' energy: -32.284 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -51.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -576.951713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.951713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.482984 (E_RNA) where: Base-Base interactions energy: -422.180 where: short stacking energy: -160.109 Base-Backbone interact. energy: -0.011 local terms energy: -155.291798 where: bonds (distance) C4'-P energy: -21.196 bonds (distance) P-C4' energy: -28.414 flat angles C4'-P-C4' energy: -33.826 flat angles P-C4'-P energy: -20.652 tors. eta vs tors. theta energy: -51.204 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -571.665505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.665505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.926751 (E_RNA) where: Base-Base interactions energy: -425.569 where: short stacking energy: -162.798 Base-Backbone interact. energy: -0.001 local terms energy: -146.357091 where: bonds (distance) C4'-P energy: -23.124 bonds (distance) P-C4' energy: -26.775 flat angles C4'-P-C4' energy: -28.845 flat angles P-C4'-P energy: -20.926 tors. eta vs tors. theta energy: -46.686 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -579.933931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.933931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.278461 (E_RNA) where: Base-Base interactions energy: -420.313 where: short stacking energy: -158.592 Base-Backbone interact. energy: -0.001 local terms energy: -160.443742 where: bonds (distance) C4'-P energy: -32.286 bonds (distance) P-C4' energy: -22.677 flat angles C4'-P-C4' energy: -31.909 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -49.370 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.479 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -563.779915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.779915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.304729 (E_RNA) where: Base-Base interactions energy: -410.084 where: short stacking energy: -157.455 Base-Backbone interact. energy: -0.002 local terms energy: -154.219048 where: bonds (distance) C4'-P energy: -32.115 bonds (distance) P-C4' energy: -29.200 flat angles C4'-P-C4' energy: -27.537 flat angles P-C4'-P energy: -20.052 tors. eta vs tors. theta energy: -45.315 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -559.910450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.910450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.454523 (E_RNA) where: Base-Base interactions energy: -406.941 where: short stacking energy: -159.517 Base-Backbone interact. energy: -0.002 local terms energy: -153.511902 where: bonds (distance) C4'-P energy: -26.379 bonds (distance) P-C4' energy: -26.581 flat angles C4'-P-C4' energy: -30.830 flat angles P-C4'-P energy: -21.482 tors. eta vs tors. theta energy: -48.239 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -504.577247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.577247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.541960 (E_RNA) where: Base-Base interactions energy: -367.626 where: short stacking energy: -143.054 Base-Backbone interact. energy: -0.619 local terms energy: -139.297047 where: bonds (distance) C4'-P energy: -22.636 bonds (distance) P-C4' energy: -25.551 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -35.646 Dist. restrs. and SS energy: 2.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -493.144999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.144999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.192076 (E_RNA) where: Base-Base interactions energy: -374.013 where: short stacking energy: -131.997 Base-Backbone interact. energy: -0.136 local terms energy: -125.042522 where: bonds (distance) C4'-P energy: -19.318 bonds (distance) P-C4' energy: -23.374 flat angles C4'-P-C4' energy: -23.562 flat angles P-C4'-P energy: -19.310 tors. eta vs tors. theta energy: -39.479 Dist. restrs. and SS energy: 6.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -484.861759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.861759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.243588 (E_RNA) where: Base-Base interactions energy: -357.407 where: short stacking energy: -134.176 Base-Backbone interact. energy: -1.501 local terms energy: -134.335441 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -28.562 flat angles C4'-P-C4' energy: -25.212 flat angles P-C4'-P energy: -20.825 tors. eta vs tors. theta energy: -35.402 Dist. restrs. and SS energy: 8.382 (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: 241 Temperature: 1.350000 Total energy: -485.689696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.689696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.307078 (E_RNA) where: Base-Base interactions energy: -359.868 where: short stacking energy: -133.190 Base-Backbone interact. energy: -0.155 local terms energy: -128.284363 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -22.120 flat angles C4'-P-C4' energy: -28.802 flat angles P-C4'-P energy: -15.688 tors. eta vs tors. theta energy: -38.300 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: 1, replica: 9 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -588.419867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.419867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.663969 (E_RNA) where: Base-Base interactions energy: -433.817 where: short stacking energy: -171.604 Base-Backbone interact. energy: 0.556 local terms energy: -155.402559 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -24.958 flat angles C4'-P-C4' energy: -28.987 flat angles P-C4'-P energy: -24.941 tors. eta vs tors. theta energy: -51.810 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -588.247703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.247703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.567312 (E_RNA) where: Base-Base interactions energy: -423.938 where: short stacking energy: -164.068 Base-Backbone interact. energy: -0.122 local terms energy: -164.507331 where: bonds (distance) C4'-P energy: -25.371 bonds (distance) P-C4' energy: -27.834 flat angles C4'-P-C4' energy: -34.930 flat angles P-C4'-P energy: -25.431 tors. eta vs tors. theta energy: -50.941 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -578.651015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.651015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.800664 (E_RNA) where: Base-Base interactions energy: -425.764 where: short stacking energy: -160.034 Base-Backbone interact. energy: -0.160 local terms energy: -152.877100 where: bonds (distance) C4'-P energy: -25.379 bonds (distance) P-C4' energy: -29.803 flat angles C4'-P-C4' energy: -31.642 flat angles P-C4'-P energy: -19.956 tors. eta vs tors. theta energy: -46.097 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -573.721662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.721662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.894062 (E_RNA) where: Base-Base interactions energy: -406.587 where: short stacking energy: -157.079 Base-Backbone interact. energy: -0.247 local terms energy: -167.060509 where: bonds (distance) C4'-P energy: -25.967 bonds (distance) P-C4' energy: -31.064 flat angles C4'-P-C4' energy: -33.342 flat angles P-C4'-P energy: -24.401 tors. eta vs tors. theta energy: -52.286 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -564.340886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.340886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.846283 (E_RNA) where: Base-Base interactions energy: -415.500 where: short stacking energy: -160.387 Base-Backbone interact. energy: -0.000 local terms energy: -149.346144 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -24.404 flat angles C4'-P-C4' energy: -29.315 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -48.534 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: 2 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -560.509307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.509307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.343290 (E_RNA) where: Base-Base interactions energy: -409.239 where: short stacking energy: -152.848 Base-Backbone interact. energy: -0.290 local terms energy: -151.814056 where: bonds (distance) C4'-P energy: -29.141 bonds (distance) P-C4' energy: -28.017 flat angles C4'-P-C4' energy: -28.442 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -44.511 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: 7, replica: 8 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -492.891941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.891941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.853163 (E_RNA) where: Base-Base interactions energy: -368.127 where: short stacking energy: -136.514 Base-Backbone interact. energy: -1.018 local terms energy: -129.203411 where: bonds (distance) C4'-P energy: -20.716 bonds (distance) P-C4' energy: -22.957 flat angles C4'-P-C4' energy: -25.935 flat angles P-C4'-P energy: -25.164 tors. eta vs tors. theta energy: -34.432 Dist. restrs. and SS energy: 4.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.495 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -497.425685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.425685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.963908 (E_RNA) where: Base-Base interactions energy: -373.689 where: short stacking energy: -140.040 Base-Backbone interact. energy: -0.033 local terms energy: -125.242061 where: bonds (distance) C4'-P energy: -9.790 bonds (distance) P-C4' energy: -26.164 flat angles C4'-P-C4' energy: -30.923 flat angles P-C4'-P energy: -19.258 tors. eta vs tors. theta energy: -39.108 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: 9, replica: 7 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -492.533734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.533734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.026999 (E_RNA) where: Base-Base interactions energy: -370.105 where: short stacking energy: -136.138 Base-Backbone interact. energy: 1.218 local terms energy: -127.140337 where: bonds (distance) C4'-P energy: -20.508 bonds (distance) P-C4' energy: -24.677 flat angles C4'-P-C4' energy: -24.543 flat angles P-C4'-P energy: -16.942 tors. eta vs tors. theta energy: -40.471 Dist. restrs. and SS energy: 3.493 (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: 1 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -468.729932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.729932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.394120 (E_RNA) where: Base-Base interactions energy: -351.882 where: short stacking energy: -117.535 Base-Backbone interact. energy: 2.043 local terms energy: -122.554503 where: bonds (distance) C4'-P energy: -20.162 bonds (distance) P-C4' energy: -20.416 flat angles C4'-P-C4' energy: -29.648 flat angles P-C4'-P energy: -16.672 tors. eta vs tors. theta energy: -35.657 Dist. restrs. and SS energy: 3.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -595.648380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.648380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.755492 (E_RNA) where: Base-Base interactions energy: -436.978 where: short stacking energy: -168.773 Base-Backbone interact. energy: -0.001 local terms energy: -158.777006 where: bonds (distance) C4'-P energy: -28.673 bonds (distance) P-C4' energy: -26.817 flat angles C4'-P-C4' energy: -25.830 flat angles P-C4'-P energy: -28.242 tors. eta vs tors. theta energy: -49.214 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -582.553773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.553773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.046342 (E_RNA) where: Base-Base interactions energy: -426.503 where: short stacking energy: -161.879 Base-Backbone interact. energy: -0.001 local terms energy: -156.542328 where: bonds (distance) C4'-P energy: -19.641 bonds (distance) P-C4' energy: -32.328 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -23.313 tors. eta vs tors. theta energy: -50.283 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: 3, replica: 5 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -586.101332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.101332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.605155 (E_RNA) where: Base-Base interactions energy: -422.835 where: short stacking energy: -164.008 Base-Backbone interact. energy: -0.001 local terms energy: -163.769429 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -29.055 flat angles C4'-P-C4' energy: -35.770 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -50.950 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -578.380763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.380763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.670255 (E_RNA) where: Base-Base interactions energy: -419.663 where: short stacking energy: -156.821 Base-Backbone interact. energy: -0.002 local terms energy: -159.006049 where: bonds (distance) C4'-P energy: -28.824 bonds (distance) P-C4' energy: -27.886 flat angles C4'-P-C4' energy: -34.168 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: -48.536 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: 3 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -566.833204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.833204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.339234 (E_RNA) where: Base-Base interactions energy: -407.521 where: short stacking energy: -155.564 Base-Backbone interact. energy: -0.593 local terms energy: -159.225512 where: bonds (distance) C4'-P energy: -25.832 bonds (distance) P-C4' energy: -28.250 flat angles C4'-P-C4' energy: -29.477 flat angles P-C4'-P energy: -26.409 tors. eta vs tors. theta energy: -49.258 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -560.056312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.056312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.237693 (E_RNA) where: Base-Base interactions energy: -416.550 where: short stacking energy: -158.644 Base-Backbone interact. energy: -0.000 local terms energy: -143.687534 where: bonds (distance) C4'-P energy: -20.882 bonds (distance) P-C4' energy: -19.734 flat angles C4'-P-C4' energy: -30.838 flat angles P-C4'-P energy: -20.907 tors. eta vs tors. theta energy: -51.327 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -503.200158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.200158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.552956 (E_RNA) where: Base-Base interactions energy: -370.984 where: short stacking energy: -127.664 Base-Backbone interact. energy: 0.599 local terms energy: -133.167984 where: bonds (distance) C4'-P energy: -27.194 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -26.200 flat angles P-C4'-P energy: -17.013 tors. eta vs tors. theta energy: -37.535 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -509.013996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.013996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.326506 (E_RNA) where: Base-Base interactions energy: -369.572 where: short stacking energy: -133.617 Base-Backbone interact. energy: -1.276 local terms energy: -140.478317 where: bonds (distance) C4'-P energy: -24.266 bonds (distance) P-C4' energy: -22.065 flat angles C4'-P-C4' energy: -33.246 flat angles P-C4'-P energy: -25.688 tors. eta vs tors. theta energy: -35.214 Dist. restrs. and SS energy: 2.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -491.193073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.193073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.170806 (E_RNA) where: Base-Base interactions energy: -375.067 where: short stacking energy: -131.340 Base-Backbone interact. energy: 1.409 local terms energy: -118.512268 where: bonds (distance) C4'-P energy: -22.592 bonds (distance) P-C4' energy: -28.007 flat angles C4'-P-C4' energy: -18.798 flat angles P-C4'-P energy: -14.178 tors. eta vs tors. theta energy: -34.938 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -476.672415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.672415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.469899 (E_RNA) where: Base-Base interactions energy: -349.664 where: short stacking energy: -127.782 Base-Backbone interact. energy: -0.760 local terms energy: -127.045453 where: bonds (distance) C4'-P energy: -18.671 bonds (distance) P-C4' energy: -20.079 flat angles C4'-P-C4' energy: -28.810 flat angles P-C4'-P energy: -19.547 tors. eta vs tors. theta energy: -39.939 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: 1, replica: 9 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -595.760472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.760472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.919814 (E_RNA) where: Base-Base interactions energy: -428.512 where: short stacking energy: -166.216 Base-Backbone interact. energy: -0.001 local terms energy: -167.406396 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -30.669 flat angles C4'-P-C4' energy: -33.621 flat angles P-C4'-P energy: -24.870 tors. eta vs tors. theta energy: -50.607 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: 4 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -591.929880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.929880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.218651 (E_RNA) where: Base-Base interactions energy: -428.605 where: short stacking energy: -167.337 Base-Backbone interact. energy: -0.122 local terms energy: -163.491463 where: bonds (distance) C4'-P energy: -22.292 bonds (distance) P-C4' energy: -29.858 flat angles C4'-P-C4' energy: -34.247 flat angles P-C4'-P energy: -27.397 tors. eta vs tors. theta energy: -49.697 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: 3, replica: 5 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -581.061602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.061602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.690736 (E_RNA) where: Base-Base interactions energy: -423.333 where: short stacking energy: -167.522 Base-Backbone interact. energy: -0.001 local terms energy: -158.356136 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -27.366 flat angles C4'-P-C4' energy: -33.014 flat angles P-C4'-P energy: -23.681 tors. eta vs tors. theta energy: -51.459 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -580.060709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.060709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.061872 (E_RNA) where: Base-Base interactions energy: -422.380 where: short stacking energy: -167.919 Base-Backbone interact. energy: -0.085 local terms energy: -157.596980 where: bonds (distance) C4'-P energy: -29.256 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -31.172 flat angles P-C4'-P energy: -24.249 tors. eta vs tors. theta energy: -48.008 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -569.243046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.243046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.452240 (E_RNA) where: Base-Base interactions energy: -426.716 where: short stacking energy: -165.641 Base-Backbone interact. energy: -0.122 local terms energy: -142.614004 where: bonds (distance) C4'-P energy: -21.467 bonds (distance) P-C4' energy: -21.544 flat angles C4'-P-C4' energy: -30.366 flat angles P-C4'-P energy: -20.035 tors. eta vs tors. theta energy: -49.202 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -568.122631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.122631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.821233 (E_RNA) where: Base-Base interactions energy: -403.627 where: short stacking energy: -155.732 Base-Backbone interact. energy: -0.000 local terms energy: -165.194026 where: bonds (distance) C4'-P energy: -29.270 bonds (distance) P-C4' energy: -26.442 flat angles C4'-P-C4' energy: -33.670 flat angles P-C4'-P energy: -26.323 tors. eta vs tors. theta energy: -49.490 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -510.249547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.249547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.639525 (E_RNA) where: Base-Base interactions energy: -377.129 where: short stacking energy: -140.484 Base-Backbone interact. energy: 6.053 local terms energy: -143.563890 where: bonds (distance) C4'-P energy: -28.011 bonds (distance) P-C4' energy: -27.543 flat angles C4'-P-C4' energy: -32.753 flat angles P-C4'-P energy: -16.653 tors. eta vs tors. theta energy: -38.604 Dist. restrs. and SS energy: 4.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -501.070408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.070408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.268700 (E_RNA) where: Base-Base interactions energy: -374.092 where: short stacking energy: -141.630 Base-Backbone interact. energy: 1.632 local terms energy: -129.808724 where: bonds (distance) C4'-P energy: -16.531 bonds (distance) P-C4' energy: -25.010 flat angles C4'-P-C4' energy: -26.015 flat angles P-C4'-P energy: -22.630 tors. eta vs tors. theta energy: -39.623 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -473.562997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.562997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.642515 (E_RNA) where: Base-Base interactions energy: -347.223 where: short stacking energy: -135.324 Base-Backbone interact. energy: -0.562 local terms energy: -126.857278 where: bonds (distance) C4'-P energy: -28.477 bonds (distance) P-C4' energy: -21.196 flat angles C4'-P-C4' energy: -23.706 flat angles P-C4'-P energy: -18.467 tors. eta vs tors. theta energy: -35.011 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: 6 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -475.127717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.127717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.029504 (E_RNA) where: Base-Base interactions energy: -360.743 where: short stacking energy: -134.351 Base-Backbone interact. energy: 12.804 local terms energy: -129.090965 where: bonds (distance) C4'-P energy: -28.855 bonds (distance) P-C4' energy: -25.388 flat angles C4'-P-C4' energy: -27.675 flat angles P-C4'-P energy: -9.057 tors. eta vs tors. theta energy: -38.116 Dist. restrs. and SS energy: 1.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -596.180422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.180422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.292622 (E_RNA) where: Base-Base interactions energy: -434.217 where: short stacking energy: -165.097 Base-Backbone interact. energy: -0.001 local terms energy: -162.074655 where: bonds (distance) C4'-P energy: -30.639 bonds (distance) P-C4' energy: -25.559 flat angles C4'-P-C4' energy: -29.753 flat angles P-C4'-P energy: -23.013 tors. eta vs tors. theta energy: -53.112 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: 5 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -579.697867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.697867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.922046 (E_RNA) where: Base-Base interactions energy: -423.058 where: short stacking energy: -165.084 Base-Backbone interact. energy: -0.002 local terms energy: -156.861125 where: bonds (distance) C4'-P energy: -27.432 bonds (distance) P-C4' energy: -27.332 flat angles C4'-P-C4' energy: -29.404 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -49.065 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: 4 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -582.323456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.323456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.373215 (E_RNA) where: Base-Base interactions energy: -423.469 where: short stacking energy: -163.317 Base-Backbone interact. energy: -0.000 local terms energy: -158.903826 where: bonds (distance) C4'-P energy: -25.352 bonds (distance) P-C4' energy: -25.038 flat angles C4'-P-C4' energy: -33.103 flat angles P-C4'-P energy: -27.745 tors. eta vs tors. theta energy: -47.666 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: 10 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -575.187839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.187839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.856523 (E_RNA) where: Base-Base interactions energy: -421.544 where: short stacking energy: -163.866 Base-Backbone interact. energy: -0.004 local terms energy: -154.308344 where: bonds (distance) C4'-P energy: -26.042 bonds (distance) P-C4' energy: -22.895 flat angles C4'-P-C4' energy: -31.996 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -49.395 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -568.709364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.709364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.930217 (E_RNA) where: Base-Base interactions energy: -415.633 where: short stacking energy: -160.376 Base-Backbone interact. energy: -0.002 local terms energy: -153.295068 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -33.497 flat angles P-C4'-P energy: -19.673 tors. eta vs tors. theta energy: -51.215 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -573.364394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.364394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.542464 (E_RNA) where: Base-Base interactions energy: -427.875 where: short stacking energy: -163.918 Base-Backbone interact. energy: -0.041 local terms energy: -145.625762 where: bonds (distance) C4'-P energy: -22.203 bonds (distance) P-C4' energy: -20.589 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: -50.170 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: 8 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -499.865082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.865082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.380641 (E_RNA) where: Base-Base interactions energy: -373.754 where: short stacking energy: -135.111 Base-Backbone interact. energy: 0.605 local terms energy: -128.232141 where: bonds (distance) C4'-P energy: -21.320 bonds (distance) P-C4' energy: -22.877 flat angles C4'-P-C4' energy: -30.374 flat angles P-C4'-P energy: -15.962 tors. eta vs tors. theta energy: -37.699 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: 8, replica: 1 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -487.420625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.420625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.388273 (E_RNA) where: Base-Base interactions energy: -359.894 where: short stacking energy: -125.851 Base-Backbone interact. energy: -1.562 local terms energy: -128.931592 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -20.991 flat angles C4'-P-C4' energy: -29.474 flat angles P-C4'-P energy: -20.686 tors. eta vs tors. theta energy: -35.430 Dist. restrs. and SS energy: 2.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -478.403418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.403418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.912905 (E_RNA) where: Base-Base interactions energy: -351.141 where: short stacking energy: -126.515 Base-Backbone interact. energy: -0.874 local terms energy: -127.898267 where: bonds (distance) C4'-P energy: -20.567 bonds (distance) P-C4' energy: -26.620 flat angles C4'-P-C4' energy: -26.358 flat angles P-C4'-P energy: -15.398 tors. eta vs tors. theta energy: -38.955 Dist. restrs. and SS energy: 1.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -473.107115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.107115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.101023 (E_RNA) where: Base-Base interactions energy: -359.539 where: short stacking energy: -135.517 Base-Backbone interact. energy: 0.779 local terms energy: -118.540683 where: bonds (distance) C4'-P energy: -22.680 bonds (distance) P-C4' energy: -21.458 flat angles C4'-P-C4' energy: -22.816 flat angles P-C4'-P energy: -15.259 tors. eta vs tors. theta energy: -36.328 Dist. restrs. and SS energy: 3.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -594.761354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.761354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.952864 (E_RNA) where: Base-Base interactions energy: -427.097 where: short stacking energy: -162.730 Base-Backbone interact. energy: -0.003 local terms energy: -167.853269 where: bonds (distance) C4'-P energy: -31.070 bonds (distance) P-C4' energy: -32.605 flat angles C4'-P-C4' energy: -28.354 flat angles P-C4'-P energy: -25.233 tors. eta vs tors. theta energy: -50.591 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -588.425910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.425910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.730145 (E_RNA) where: Base-Base interactions energy: -420.196 where: short stacking energy: -161.238 Base-Backbone interact. energy: -0.012 local terms energy: -168.522553 where: bonds (distance) C4'-P energy: -30.894 bonds (distance) P-C4' energy: -28.492 flat angles C4'-P-C4' energy: -32.102 flat angles P-C4'-P energy: -25.975 tors. eta vs tors. theta energy: -51.060 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -584.499088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.499088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.114754 (E_RNA) where: Base-Base interactions energy: -422.755 where: short stacking energy: -156.702 Base-Backbone interact. energy: -0.000 local terms energy: -162.359468 where: bonds (distance) C4'-P energy: -30.801 bonds (distance) P-C4' energy: -24.697 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -25.903 tors. eta vs tors. theta energy: -50.030 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -574.070857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.070857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.122131 (E_RNA) where: Base-Base interactions energy: -418.240 where: short stacking energy: -157.527 Base-Backbone interact. energy: -0.002 local terms energy: -155.879588 where: bonds (distance) C4'-P energy: -21.150 bonds (distance) P-C4' energy: -27.799 flat angles C4'-P-C4' energy: -30.995 flat angles P-C4'-P energy: -26.088 tors. eta vs tors. theta energy: -49.847 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -568.157953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.157953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.472768 (E_RNA) where: Base-Base interactions energy: -404.302 where: short stacking energy: -148.015 Base-Backbone interact. energy: -0.362 local terms energy: -163.807996 where: bonds (distance) C4'-P energy: -26.530 bonds (distance) P-C4' energy: -29.693 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -26.226 tors. eta vs tors. theta energy: -49.013 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: 2 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -555.977316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.977316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.380387 (E_RNA) where: Base-Base interactions energy: -406.997 where: short stacking energy: -157.798 Base-Backbone interact. energy: -0.011 local terms energy: -149.372707 where: bonds (distance) C4'-P energy: -24.043 bonds (distance) P-C4' energy: -26.239 flat angles C4'-P-C4' energy: -33.080 flat angles P-C4'-P energy: -18.152 tors. eta vs tors. theta energy: -47.859 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: 1 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -503.601208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.601208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.761160 (E_RNA) where: Base-Base interactions energy: -368.669 where: short stacking energy: -132.263 Base-Backbone interact. energy: -0.534 local terms energy: -136.557840 where: bonds (distance) C4'-P energy: -20.611 bonds (distance) P-C4' energy: -23.686 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -24.956 tors. eta vs tors. theta energy: -37.826 Dist. restrs. and SS energy: 2.160 (S_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: 246 Temperature: 1.250000 Total energy: -484.397584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.397584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.986925 (E_RNA) where: Base-Base interactions energy: -365.341 where: short stacking energy: -132.919 Base-Backbone interact. energy: 0.724 local terms energy: -124.369292 where: bonds (distance) C4'-P energy: -18.567 bonds (distance) P-C4' energy: -23.920 flat angles C4'-P-C4' energy: -23.924 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -34.952 Dist. restrs. and SS energy: 4.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -482.450404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.450404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.593078 (E_RNA) where: Base-Base interactions energy: -369.586 where: short stacking energy: -131.834 Base-Backbone interact. energy: -0.235 local terms energy: -113.771680 where: bonds (distance) C4'-P energy: -16.122 bonds (distance) P-C4' energy: -16.720 flat angles C4'-P-C4' energy: -22.454 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -37.473 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: 10, replica: 7 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -478.571671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.571671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.088937 (E_RNA) where: Base-Base interactions energy: -370.490 where: short stacking energy: -140.783 Base-Backbone interact. energy: 2.151 local terms energy: -111.749967 where: bonds (distance) C4'-P energy: -18.950 bonds (distance) P-C4' energy: -16.743 flat angles C4'-P-C4' energy: -25.500 flat angles P-C4'-P energy: -13.624 tors. eta vs tors. theta energy: -36.933 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: 1, replica: 9 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -593.355285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.355285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.424182 (E_RNA) where: Base-Base interactions energy: -431.241 where: short stacking energy: -164.209 Base-Backbone interact. energy: -0.001 local terms energy: -162.181665 where: bonds (distance) C4'-P energy: -25.511 bonds (distance) P-C4' energy: -24.653 flat angles C4'-P-C4' energy: -34.678 flat angles P-C4'-P energy: -26.644 tors. eta vs tors. theta energy: -50.696 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: 5 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -586.951477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.951477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.167015 (E_RNA) where: Base-Base interactions energy: -424.238 where: short stacking energy: -163.157 Base-Backbone interact. energy: -0.002 local terms energy: -162.926445 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -29.799 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -27.177 tors. eta vs tors. theta energy: -48.356 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -580.900823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.900823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.978700 (E_RNA) where: Base-Base interactions energy: -426.128 where: short stacking energy: -158.342 Base-Backbone interact. energy: -0.001 local terms energy: -154.849212 where: bonds (distance) C4'-P energy: -28.970 bonds (distance) P-C4' energy: -23.166 flat angles C4'-P-C4' energy: -29.104 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -50.505 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -572.718801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.718801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.954008 (E_RNA) where: Base-Base interactions energy: -416.746 where: short stacking energy: -158.693 Base-Backbone interact. energy: -0.052 local terms energy: -156.155768 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -23.568 flat angles C4'-P-C4' energy: -32.255 flat angles P-C4'-P energy: -23.655 tors. eta vs tors. theta energy: -51.423 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: 4 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -570.462368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.462368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.410521 (E_RNA) where: Base-Base interactions energy: -418.767 where: short stacking energy: -160.693 Base-Backbone interact. energy: -0.240 local terms energy: -152.403471 where: bonds (distance) C4'-P energy: -24.464 bonds (distance) P-C4' energy: -22.711 flat angles C4'-P-C4' energy: -32.819 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -49.288 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: 6, replica: 2 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -557.288015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.288015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.923436 (E_RNA) where: Base-Base interactions energy: -412.059 where: short stacking energy: -158.862 Base-Backbone interact. energy: -0.613 local terms energy: -145.251075 where: bonds (distance) C4'-P energy: -28.288 bonds (distance) P-C4' energy: -20.069 flat angles C4'-P-C4' energy: -30.540 flat angles P-C4'-P energy: -17.340 tors. eta vs tors. theta energy: -49.013 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -487.807836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.807836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.056381 (E_RNA) where: Base-Base interactions energy: -350.267 where: short stacking energy: -127.116 Base-Backbone interact. energy: 0.651 local terms energy: -141.440219 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -29.092 flat angles C4'-P-C4' energy: -30.068 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -37.066 Dist. restrs. and SS energy: 3.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -498.954094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.954094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.556345 (E_RNA) where: Base-Base interactions energy: -381.042 where: short stacking energy: -133.720 Base-Backbone interact. energy: -0.399 local terms energy: -120.245432 where: bonds (distance) C4'-P energy: -14.327 bonds (distance) P-C4' energy: -22.270 flat angles C4'-P-C4' energy: -32.607 flat angles P-C4'-P energy: -12.194 tors. eta vs tors. theta energy: -38.848 Dist. restrs. and SS energy: 2.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -466.433435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.433435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.322183 (E_RNA) where: Base-Base interactions energy: -342.688 where: short stacking energy: -127.979 Base-Backbone interact. energy: 2.588 local terms energy: -130.343070 where: bonds (distance) C4'-P energy: -23.816 bonds (distance) P-C4' energy: -27.228 flat angles C4'-P-C4' energy: -29.808 flat angles P-C4'-P energy: -11.535 tors. eta vs tors. theta energy: -37.955 Dist. restrs. and SS energy: 3.889 (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: 7 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -485.692205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.692205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.773350 (E_RNA) where: Base-Base interactions energy: -362.268 where: short stacking energy: -135.438 Base-Backbone interact. energy: -1.498 local terms energy: -123.007339 where: bonds (distance) C4'-P energy: -25.153 bonds (distance) P-C4' energy: -15.613 flat angles C4'-P-C4' energy: -26.577 flat angles P-C4'-P energy: -19.165 tors. eta vs tors. theta energy: -36.501 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -599.737136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.737136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.111392 (E_RNA) where: Base-Base interactions energy: -429.877 where: short stacking energy: -170.505 Base-Backbone interact. energy: -0.000 local terms energy: -170.233813 where: bonds (distance) C4'-P energy: -24.731 bonds (distance) P-C4' energy: -31.865 flat angles C4'-P-C4' energy: -35.126 flat angles P-C4'-P energy: -27.018 tors. eta vs tors. theta energy: -51.494 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -588.895021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.895021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.035009 (E_RNA) where: Base-Base interactions energy: -420.176 where: short stacking energy: -162.294 Base-Backbone interact. energy: -0.003 local terms energy: -168.856542 where: bonds (distance) C4'-P energy: -27.775 bonds (distance) P-C4' energy: -31.941 flat angles C4'-P-C4' energy: -33.986 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -51.824 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -578.307379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.307379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.585545 (E_RNA) where: Base-Base interactions energy: -426.439 where: short stacking energy: -159.807 Base-Backbone interact. energy: -0.284 local terms energy: -151.862759 where: bonds (distance) C4'-P energy: -21.439 bonds (distance) P-C4' energy: -24.429 flat angles C4'-P-C4' energy: -32.583 flat angles P-C4'-P energy: -24.461 tors. eta vs tors. theta energy: -48.951 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -573.966793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.966793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.580719 (E_RNA) where: Base-Base interactions energy: -415.340 where: short stacking energy: -154.815 Base-Backbone interact. energy: -0.003 local terms energy: -159.238187 where: bonds (distance) C4'-P energy: -29.686 bonds (distance) P-C4' energy: -24.816 flat angles C4'-P-C4' energy: -31.259 flat angles P-C4'-P energy: -23.411 tors. eta vs tors. theta energy: -50.066 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: 5, replica: 4 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -570.159614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.159614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.433272 (E_RNA) where: Base-Base interactions energy: -411.670 where: short stacking energy: -160.984 Base-Backbone interact. energy: -0.000 local terms energy: -158.763278 where: bonds (distance) C4'-P energy: -26.563 bonds (distance) P-C4' energy: -25.450 flat angles C4'-P-C4' energy: -34.435 flat angles P-C4'-P energy: -21.677 tors. eta vs tors. theta energy: -50.638 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -556.965156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.965156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.823740 (E_RNA) where: Base-Base interactions energy: -412.037 where: short stacking energy: -157.693 Base-Backbone interact. energy: -0.361 local terms energy: -145.425108 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -20.325 flat angles C4'-P-C4' energy: -30.123 flat angles P-C4'-P energy: -20.129 tors. eta vs tors. theta energy: -49.338 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: 7, replica: 1 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -506.613257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.613257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.987909 (E_RNA) where: Base-Base interactions energy: -372.747 where: short stacking energy: -138.701 Base-Backbone interact. energy: 1.462 local terms energy: -137.702929 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -29.294 flat angles C4'-P-C4' energy: -28.066 flat angles P-C4'-P energy: -18.997 tors. eta vs tors. theta energy: -37.856 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: 8, replica: 6 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -475.129284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.129284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.305597 (E_RNA) where: Base-Base interactions energy: -353.762 where: short stacking energy: -127.040 Base-Backbone interact. energy: -0.030 local terms energy: -124.111454 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -24.893 flat angles C4'-P-C4' energy: -29.017 flat angles P-C4'-P energy: -11.392 tors. eta vs tors. theta energy: -36.041 Dist. restrs. and SS energy: 2.176 (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: 7 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -478.128058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.128058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.001075 (E_RNA) where: Base-Base interactions energy: -364.605 where: short stacking energy: -133.687 Base-Backbone interact. energy: -2.343 local terms energy: -116.052696 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -22.919 flat angles C4'-P-C4' energy: -17.649 flat angles P-C4'-P energy: -16.782 tors. eta vs tors. theta energy: -35.868 Dist. restrs. and SS energy: 4.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -471.245861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.245861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.322788 (E_RNA) where: Base-Base interactions energy: -344.126 where: short stacking energy: -122.035 Base-Backbone interact. energy: 1.357 local terms energy: -129.918860 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -27.678 flat angles P-C4'-P energy: -15.869 tors. eta vs tors. theta energy: -37.365 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -592.433777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.433777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.893236 (E_RNA) where: Base-Base interactions energy: -429.499 where: short stacking energy: -165.744 Base-Backbone interact. energy: -0.123 local terms energy: -163.271700 where: bonds (distance) C4'-P energy: -27.935 bonds (distance) P-C4' energy: -31.272 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -50.608 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: 2, replica: 10 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -585.934248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.934248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.400205 (E_RNA) where: Base-Base interactions energy: -421.640 where: short stacking energy: -154.227 Base-Backbone interact. energy: -0.041 local terms energy: -164.718523 where: bonds (distance) C4'-P energy: -24.890 bonds (distance) P-C4' energy: -30.252 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -28.051 tors. eta vs tors. theta energy: -50.597 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -579.988188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.988188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.146354 (E_RNA) where: Base-Base interactions energy: -430.935 where: short stacking energy: -170.629 Base-Backbone interact. energy: -0.001 local terms energy: -151.053602 where: bonds (distance) C4'-P energy: -23.400 bonds (distance) P-C4' energy: -22.991 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -24.512 tors. eta vs tors. theta energy: -50.980 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.843 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -579.942781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.942781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.300757 (E_RNA) where: Base-Base interactions energy: -420.896 where: short stacking energy: -161.897 Base-Backbone interact. energy: -0.004 local terms energy: -159.401331 where: bonds (distance) C4'-P energy: -33.380 bonds (distance) P-C4' energy: -24.450 flat angles C4'-P-C4' energy: -27.114 flat angles P-C4'-P energy: -24.462 tors. eta vs tors. theta energy: -49.996 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -572.536563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.536563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.926284 (E_RNA) where: Base-Base interactions energy: -416.823 where: short stacking energy: -160.983 Base-Backbone interact. energy: -0.123 local terms energy: -155.980450 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -27.578 flat angles C4'-P-C4' energy: -28.935 flat angles P-C4'-P energy: -21.178 tors. eta vs tors. theta energy: -51.943 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -562.006969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.006969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.458972 (E_RNA) where: Base-Base interactions energy: -411.677 where: short stacking energy: -157.914 Base-Backbone interact. energy: -0.012 local terms energy: -150.770436 where: bonds (distance) C4'-P energy: -19.572 bonds (distance) P-C4' energy: -31.866 flat angles C4'-P-C4' energy: -26.971 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: -49.164 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -496.888963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.888963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.061328 (E_RNA) where: Base-Base interactions energy: -372.864 where: short stacking energy: -136.594 Base-Backbone interact. energy: 0.430 local terms energy: -125.626972 where: bonds (distance) C4'-P energy: -21.491 bonds (distance) P-C4' energy: -19.954 flat angles C4'-P-C4' energy: -24.613 flat angles P-C4'-P energy: -19.064 tors. eta vs tors. theta energy: -40.506 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: 8, replica: 6 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -488.147425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.147425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.432340 (E_RNA) where: Base-Base interactions energy: -369.166 where: short stacking energy: -135.938 Base-Backbone interact. energy: -0.060 local terms energy: -122.206175 where: bonds (distance) C4'-P energy: -19.115 bonds (distance) P-C4' energy: -19.242 flat angles C4'-P-C4' energy: -28.947 flat angles P-C4'-P energy: -18.723 tors. eta vs tors. theta energy: -36.180 Dist. restrs. and SS energy: 3.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -490.300586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.300586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.243234 (E_RNA) where: Base-Base interactions energy: -353.495 where: short stacking energy: -129.362 Base-Backbone interact. energy: 1.272 local terms energy: -139.020275 where: bonds (distance) C4'-P energy: -28.644 bonds (distance) P-C4' energy: -21.346 flat angles C4'-P-C4' energy: -29.543 flat angles P-C4'-P energy: -20.707 tors. eta vs tors. theta energy: -38.780 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -474.302033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.302033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.426632 (E_RNA) where: Base-Base interactions energy: -360.887 where: short stacking energy: -129.033 Base-Backbone interact. energy: -0.841 local terms energy: -115.699107 where: bonds (distance) C4'-P energy: -21.581 bonds (distance) P-C4' energy: -20.390 flat angles C4'-P-C4' energy: -27.303 flat angles P-C4'-P energy: -11.500 tors. eta vs tors. theta energy: -34.925 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: 10 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -597.927962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.927962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.989872 (E_RNA) where: Base-Base interactions energy: -432.416 where: short stacking energy: -169.463 Base-Backbone interact. energy: -0.003 local terms energy: -165.571194 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -29.245 flat angles C4'-P-C4' energy: -33.735 flat angles P-C4'-P energy: -28.028 tors. eta vs tors. theta energy: -51.591 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -589.383515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.383515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.915011 (E_RNA) where: Base-Base interactions energy: -432.779 where: short stacking energy: -166.186 Base-Backbone interact. energy: -0.125 local terms energy: -157.010966 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -26.496 flat angles C4'-P-C4' energy: -32.502 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -46.762 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -587.247083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.247083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.396558 (E_RNA) where: Base-Base interactions energy: -435.998 where: short stacking energy: -162.720 Base-Backbone interact. energy: -0.125 local terms energy: -151.273061 where: bonds (distance) C4'-P energy: -29.546 bonds (distance) P-C4' energy: -19.246 flat angles C4'-P-C4' energy: -32.091 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -49.141 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -578.236327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.236327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.641047 (E_RNA) where: Base-Base interactions energy: -422.552 where: short stacking energy: -164.289 Base-Backbone interact. energy: -0.001 local terms energy: -156.794961 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -23.981 flat angles C4'-P-C4' energy: -33.047 flat angles P-C4'-P energy: -22.897 tors. eta vs tors. theta energy: -51.264 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.707 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -571.409167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.409167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.112291 (E_RNA) where: Base-Base interactions energy: -410.457 where: short stacking energy: -159.541 Base-Backbone interact. energy: -0.010 local terms energy: -161.645872 where: bonds (distance) C4'-P energy: -26.039 bonds (distance) P-C4' energy: -31.833 flat angles C4'-P-C4' energy: -31.846 flat angles P-C4'-P energy: -23.475 tors. eta vs tors. theta energy: -48.453 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: 6, replica: 2 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -545.975255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.975255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.380303 (E_RNA) where: Base-Base interactions energy: -404.774 where: short stacking energy: -160.001 Base-Backbone interact. energy: -0.003 local terms energy: -141.602763 where: bonds (distance) C4'-P energy: -28.557 bonds (distance) P-C4' energy: -19.358 flat angles C4'-P-C4' energy: -22.990 flat angles P-C4'-P energy: -21.813 tors. eta vs tors. theta energy: -48.885 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: 7, replica: 6 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -498.363200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.363200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.793731 (E_RNA) where: Base-Base interactions energy: -374.371 where: short stacking energy: -143.747 Base-Backbone interact. energy: -0.109 local terms energy: -127.604892 where: bonds (distance) C4'-P energy: -22.073 bonds (distance) P-C4' energy: -15.681 flat angles C4'-P-C4' energy: -27.530 flat angles P-C4'-P energy: -22.878 tors. eta vs tors. theta energy: -39.442 Dist. restrs. and SS energy: 3.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -501.418939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.418939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.915365 (E_RNA) where: Base-Base interactions energy: -370.374 where: short stacking energy: -136.241 Base-Backbone interact. energy: -0.424 local terms energy: -134.116736 where: bonds (distance) C4'-P energy: -21.272 bonds (distance) P-C4' energy: -21.710 flat angles C4'-P-C4' energy: -31.287 flat angles P-C4'-P energy: -20.316 tors. eta vs tors. theta energy: -39.532 Dist. restrs. and SS energy: 3.496 (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: 7 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -485.543364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.543364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.669941 (E_RNA) where: Base-Base interactions energy: -358.957 where: short stacking energy: -131.977 Base-Backbone interact. energy: 1.257 local terms energy: -130.969172 where: bonds (distance) C4'-P energy: -21.272 bonds (distance) P-C4' energy: -21.650 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -22.808 tors. eta vs tors. theta energy: -36.197 Dist. restrs. and SS energy: 3.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -484.031284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.031284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.337895 (E_RNA) where: Base-Base interactions energy: -352.852 where: short stacking energy: -128.566 Base-Backbone interact. energy: -1.159 local terms energy: -134.326586 where: bonds (distance) C4'-P energy: -24.583 bonds (distance) P-C4' energy: -18.855 flat angles C4'-P-C4' energy: -28.727 flat angles P-C4'-P energy: -21.425 tors. eta vs tors. theta energy: -40.737 Dist. restrs. and SS energy: 4.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -585.412427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.412427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.735104 (E_RNA) where: Base-Base interactions energy: -424.867 where: short stacking energy: -168.762 Base-Backbone interact. energy: -0.043 local terms energy: -160.825419 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -29.606 flat angles C4'-P-C4' energy: -33.942 flat angles P-C4'-P energy: -24.821 tors. eta vs tors. theta energy: -49.704 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -588.697721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.697721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.777929 (E_RNA) where: Base-Base interactions energy: -433.960 where: short stacking energy: -167.030 Base-Backbone interact. energy: -0.288 local terms energy: -154.529826 where: bonds (distance) C4'-P energy: -30.677 bonds (distance) P-C4' energy: -19.836 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -21.709 tors. eta vs tors. theta energy: -51.903 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: 5 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -585.206098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.206098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.599576 (E_RNA) where: Base-Base interactions energy: -432.106 where: short stacking energy: -165.165 Base-Backbone interact. energy: -0.241 local terms energy: -153.252492 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -29.588 flat angles C4'-P-C4' energy: -26.052 flat angles P-C4'-P energy: -22.770 tors. eta vs tors. theta energy: -47.808 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -572.273726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.273726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.715822 (E_RNA) where: Base-Base interactions energy: -413.754 where: short stacking energy: -162.556 Base-Backbone interact. energy: -0.001 local terms energy: -158.961064 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -31.342 flat angles P-C4'-P energy: -26.844 tors. eta vs tors. theta energy: -49.897 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -578.167074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.167074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.715899 (E_RNA) where: Base-Base interactions energy: -417.672 where: short stacking energy: -161.918 Base-Backbone interact. energy: -0.240 local terms energy: -160.804319 where: bonds (distance) C4'-P energy: -33.170 bonds (distance) P-C4' energy: -21.492 flat angles C4'-P-C4' energy: -33.382 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -50.789 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -544.311546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.311546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.927750 (E_RNA) where: Base-Base interactions energy: -404.346 where: short stacking energy: -154.485 Base-Backbone interact. energy: -0.006 local terms energy: -140.575948 where: bonds (distance) C4'-P energy: -27.163 bonds (distance) P-C4' energy: -22.481 flat angles C4'-P-C4' energy: -28.128 flat angles P-C4'-P energy: -15.624 tors. eta vs tors. theta energy: -47.181 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: 7, replica: 6 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -522.811447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.811447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.871952 (E_RNA) where: Base-Base interactions energy: -389.114 where: short stacking energy: -146.891 Base-Backbone interact. energy: 0.144 local terms energy: -134.902255 where: bonds (distance) C4'-P energy: -15.521 bonds (distance) P-C4' energy: -28.975 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -21.205 tors. eta vs tors. theta energy: -39.018 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: 8, replica: 7 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -496.232419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.232419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.580356 (E_RNA) where: Base-Base interactions energy: -374.432 where: short stacking energy: -134.591 Base-Backbone interact. energy: -0.324 local terms energy: -122.824586 where: bonds (distance) C4'-P energy: -18.101 bonds (distance) P-C4' energy: -23.301 flat angles C4'-P-C4' energy: -30.570 flat angles P-C4'-P energy: -13.303 tors. eta vs tors. theta energy: -37.551 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: 1 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -481.783670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.783670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.633230 (E_RNA) where: Base-Base interactions energy: -352.565 where: short stacking energy: -125.835 Base-Backbone interact. energy: 0.464 local terms energy: -136.532616 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -26.358 flat angles C4'-P-C4' energy: -25.774 flat angles P-C4'-P energy: -21.746 tors. eta vs tors. theta energy: -38.276 Dist. restrs. and SS energy: 6.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -482.862560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.862560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.896899 (E_RNA) where: Base-Base interactions energy: -359.858 where: short stacking energy: -132.177 Base-Backbone interact. energy: 2.549 local terms energy: -130.588246 where: bonds (distance) C4'-P energy: -21.918 bonds (distance) P-C4' energy: -23.293 flat angles C4'-P-C4' energy: -27.974 flat angles P-C4'-P energy: -16.849 tors. eta vs tors. theta energy: -40.554 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: 1, replica: 4 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -594.158583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.158583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.385114 (E_RNA) where: Base-Base interactions energy: -434.459 where: short stacking energy: -169.226 Base-Backbone interact. energy: -0.005 local terms energy: -159.921447 where: bonds (distance) C4'-P energy: -23.238 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -31.282 flat angles P-C4'-P energy: -26.095 tors. eta vs tors. theta energy: -51.579 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -589.552822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.552822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.031649 (E_RNA) where: Base-Base interactions energy: -429.576 where: short stacking energy: -169.970 Base-Backbone interact. energy: -0.007 local terms energy: -160.448770 where: bonds (distance) C4'-P energy: -26.066 bonds (distance) P-C4' energy: -27.338 flat angles C4'-P-C4' energy: -31.178 flat angles P-C4'-P energy: -24.607 tors. eta vs tors. theta energy: -51.260 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -580.574138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.574138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.877462 (E_RNA) where: Base-Base interactions energy: -415.349 where: short stacking energy: -156.957 Base-Backbone interact. energy: -0.001 local terms energy: -165.527184 where: bonds (distance) C4'-P energy: -22.280 bonds (distance) P-C4' energy: -32.146 flat angles C4'-P-C4' energy: -33.098 flat angles P-C4'-P energy: -27.345 tors. eta vs tors. theta energy: -50.658 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -584.963089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.963089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.334458 (E_RNA) where: Base-Base interactions energy: -429.158 where: short stacking energy: -168.780 Base-Backbone interact. energy: -0.001 local terms energy: -156.175958 where: bonds (distance) C4'-P energy: -31.233 bonds (distance) P-C4' energy: -18.417 flat angles C4'-P-C4' energy: -32.537 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -51.278 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -557.690030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.690030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.870959 (E_RNA) where: Base-Base interactions energy: -419.567 where: short stacking energy: -163.531 Base-Backbone interact. energy: -0.001 local terms energy: -138.302945 where: bonds (distance) C4'-P energy: -17.056 bonds (distance) P-C4' energy: -18.283 flat angles C4'-P-C4' energy: -32.178 flat angles P-C4'-P energy: -23.878 tors. eta vs tors. theta energy: -46.907 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: 9 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -561.439034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.439034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.726750 (E_RNA) where: Base-Base interactions energy: -405.573 where: short stacking energy: -160.719 Base-Backbone interact. energy: -0.166 local terms energy: -155.987925 where: bonds (distance) C4'-P energy: -26.166 bonds (distance) P-C4' energy: -25.105 flat angles C4'-P-C4' energy: -29.395 flat angles P-C4'-P energy: -27.218 tors. eta vs tors. theta energy: -48.104 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: 7 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -503.354342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.354342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.795432 (E_RNA) where: Base-Base interactions energy: -370.560 where: short stacking energy: -139.171 Base-Backbone interact. energy: -1.054 local terms energy: -137.181897 where: bonds (distance) C4'-P energy: -23.729 bonds (distance) P-C4' energy: -20.470 flat angles C4'-P-C4' energy: -29.554 flat angles P-C4'-P energy: -23.930 tors. eta vs tors. theta energy: -39.499 Dist. restrs. and SS energy: 5.441 (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: 6 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -480.237744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.237744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.996787 (E_RNA) where: Base-Base interactions energy: -363.504 where: short stacking energy: -134.224 Base-Backbone interact. energy: -0.122 local terms energy: -123.621479 where: bonds (distance) C4'-P energy: -16.108 bonds (distance) P-C4' energy: -22.953 flat angles C4'-P-C4' energy: -25.533 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -38.076 Dist. restrs. and SS energy: 6.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -472.002977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.002977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.826508 (E_RNA) where: Base-Base interactions energy: -345.957 where: short stacking energy: -127.810 Base-Backbone interact. energy: -0.234 local terms energy: -126.635516 where: bonds (distance) C4'-P energy: -18.636 bonds (distance) P-C4' energy: -25.470 flat angles C4'-P-C4' energy: -29.754 flat angles P-C4'-P energy: -14.758 tors. eta vs tors. theta energy: -38.017 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -492.576609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.576609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.630223 (E_RNA) where: Base-Base interactions energy: -370.040 where: short stacking energy: -135.553 Base-Backbone interact. energy: 2.020 local terms energy: -128.610079 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -17.241 flat angles C4'-P-C4' energy: -28.150 flat angles P-C4'-P energy: -19.879 tors. eta vs tors. theta energy: -40.030 Dist. restrs. and SS energy: 4.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -593.165838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.165838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.650662 (E_RNA) where: Base-Base interactions energy: -433.583 where: short stacking energy: -165.249 Base-Backbone interact. energy: -0.123 local terms energy: -159.944273 where: bonds (distance) C4'-P energy: -28.505 bonds (distance) P-C4' energy: -22.458 flat angles C4'-P-C4' energy: -31.645 flat angles P-C4'-P energy: -27.186 tors. eta vs tors. theta energy: -50.151 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: 2, replica: 3 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -585.068760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.068760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.647788 (E_RNA) where: Base-Base interactions energy: -425.803 where: short stacking energy: -161.016 Base-Backbone interact. energy: -0.002 local terms energy: -159.842328 where: bonds (distance) C4'-P energy: -28.257 bonds (distance) P-C4' energy: -24.290 flat angles C4'-P-C4' energy: -31.013 flat angles P-C4'-P energy: -24.757 tors. eta vs tors. theta energy: -51.524 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: 3, replica: 10 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -584.914941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.914941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.236891 (E_RNA) where: Base-Base interactions energy: -424.230 where: short stacking energy: -168.805 Base-Backbone interact. energy: -0.001 local terms energy: -161.006142 where: bonds (distance) C4'-P energy: -29.244 bonds (distance) P-C4' energy: -24.375 flat angles C4'-P-C4' energy: -35.089 flat angles P-C4'-P energy: -24.384 tors. eta vs tors. theta energy: -47.914 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: 2 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -560.546069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.546069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.952556 (E_RNA) where: Base-Base interactions energy: -410.341 where: short stacking energy: -156.718 Base-Backbone interact. energy: -0.010 local terms energy: -150.601216 where: bonds (distance) C4'-P energy: -24.816 bonds (distance) P-C4' energy: -23.297 flat angles C4'-P-C4' energy: -31.399 flat angles P-C4'-P energy: -19.681 tors. eta vs tors. theta energy: -51.408 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -566.312382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.312382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.790308 (E_RNA) where: Base-Base interactions energy: -418.159 where: short stacking energy: -160.577 Base-Backbone interact. energy: -0.002 local terms energy: -148.629641 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -28.049 flat angles C4'-P-C4' energy: -28.678 flat angles P-C4'-P energy: -20.966 tors. eta vs tors. theta energy: -47.827 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: 6, replica: 9 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -557.040065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.040065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.303077 (E_RNA) where: Base-Base interactions energy: -407.430 where: short stacking energy: -158.780 Base-Backbone interact. energy: -0.007 local terms energy: -151.463307 where: bonds (distance) C4'-P energy: -19.673 bonds (distance) P-C4' energy: -28.122 flat angles C4'-P-C4' energy: -30.051 flat angles P-C4'-P energy: -23.195 tors. eta vs tors. theta energy: -50.422 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.597 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -504.123697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.123697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.313852 (E_RNA) where: Base-Base interactions energy: -370.518 where: short stacking energy: -131.682 Base-Backbone interact. energy: 1.544 local terms energy: -140.339683 where: bonds (distance) C4'-P energy: -22.410 bonds (distance) P-C4' energy: -28.359 flat angles C4'-P-C4' energy: -29.073 flat angles P-C4'-P energy: -19.522 tors. eta vs tors. theta energy: -40.976 Dist. restrs. and SS energy: 5.190 (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: 1 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -489.260091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.260091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.611107 (E_RNA) where: Base-Base interactions energy: -374.540 where: short stacking energy: -139.923 Base-Backbone interact. energy: 1.235 local terms energy: -120.306121 where: bonds (distance) C4'-P energy: -18.569 bonds (distance) P-C4' energy: -16.091 flat angles C4'-P-C4' energy: -26.260 flat angles P-C4'-P energy: -21.708 tors. eta vs tors. theta energy: -37.677 Dist. restrs. and SS energy: 4.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -482.804879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.804879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.330790 (E_RNA) where: Base-Base interactions energy: -357.966 where: short stacking energy: -128.986 Base-Backbone interact. energy: 2.790 local terms energy: -135.154509 where: bonds (distance) C4'-P energy: -22.163 bonds (distance) P-C4' energy: -26.156 flat angles C4'-P-C4' energy: -28.689 flat angles P-C4'-P energy: -18.140 tors. eta vs tors. theta energy: -40.006 Dist. restrs. and SS energy: 7.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -483.081630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.081630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.035422 (E_RNA) where: Base-Base interactions energy: -362.989 where: short stacking energy: -134.688 Base-Backbone interact. energy: -0.580 local terms energy: -120.466329 where: bonds (distance) C4'-P energy: -19.861 bonds (distance) P-C4' energy: -17.600 flat angles C4'-P-C4' energy: -23.836 flat angles P-C4'-P energy: -19.620 tors. eta vs tors. theta energy: -39.549 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -590.909446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.909446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.142241 (E_RNA) where: Base-Base interactions energy: -429.735 where: short stacking energy: -169.147 Base-Backbone interact. energy: -0.042 local terms energy: -161.365305 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -29.015 flat angles C4'-P-C4' energy: -31.062 flat angles P-C4'-P energy: -25.805 tors. eta vs tors. theta energy: -50.780 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: 3 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -584.742067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.742067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.947703 (E_RNA) where: Base-Base interactions energy: -427.998 where: short stacking energy: -164.220 Base-Backbone interact. energy: -0.125 local terms energy: -156.824531 where: bonds (distance) C4'-P energy: -26.861 bonds (distance) P-C4' energy: -28.680 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -21.440 tors. eta vs tors. theta energy: -49.681 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -576.676204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.676204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.752752 (E_RNA) where: Base-Base interactions energy: -415.499 where: short stacking energy: -156.863 Base-Backbone interact. energy: -0.002 local terms energy: -161.251747 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -32.723 flat angles C4'-P-C4' energy: -32.837 flat angles P-C4'-P energy: -21.708 tors. eta vs tors. theta energy: -51.476 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: 254 Temperature: 1.050000 Total energy: -564.605099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.605099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.365625 (E_RNA) where: Base-Base interactions energy: -409.409 where: short stacking energy: -161.892 Base-Backbone interact. energy: -0.007 local terms energy: -155.948787 where: bonds (distance) C4'-P energy: -26.585 bonds (distance) P-C4' energy: -31.451 flat angles C4'-P-C4' energy: -32.966 flat angles P-C4'-P energy: -13.383 tors. eta vs tors. theta energy: -51.564 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: 5, replica: 9 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -567.004047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.004047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.217491 (E_RNA) where: Base-Base interactions energy: -416.225 where: short stacking energy: -152.682 Base-Backbone interact. energy: -0.123 local terms energy: -150.869292 where: bonds (distance) C4'-P energy: -21.083 bonds (distance) P-C4' energy: -25.154 flat angles C4'-P-C4' energy: -32.932 flat angles P-C4'-P energy: -24.808 tors. eta vs tors. theta energy: -46.892 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: 5 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -562.148117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.148117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.366095 (E_RNA) where: Base-Base interactions energy: -418.722 where: short stacking energy: -160.853 Base-Backbone interact. energy: -0.000 local terms energy: -143.643498 where: bonds (distance) C4'-P energy: -23.392 bonds (distance) P-C4' energy: -18.225 flat angles C4'-P-C4' energy: -31.795 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -48.516 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: 1 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -506.413866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.413866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.955590 (E_RNA) where: Base-Base interactions energy: -374.036 where: short stacking energy: -135.635 Base-Backbone interact. energy: -0.960 local terms energy: -131.959336 where: bonds (distance) C4'-P energy: -24.557 bonds (distance) P-C4' energy: -23.917 flat angles C4'-P-C4' energy: -28.802 flat angles P-C4'-P energy: -17.840 tors. eta vs tors. theta energy: -36.843 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: 8, replica: 7 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -508.694114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.694114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.434539 (E_RNA) where: Base-Base interactions energy: -375.831 where: short stacking energy: -143.978 Base-Backbone interact. energy: -0.471 local terms energy: -135.133398 where: bonds (distance) C4'-P energy: -21.456 bonds (distance) P-C4' energy: -29.602 flat angles C4'-P-C4' energy: -26.856 flat angles P-C4'-P energy: -19.190 tors. eta vs tors. theta energy: -38.030 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: 9, replica: 8 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -500.744643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.744643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.307824 (E_RNA) where: Base-Base interactions energy: -370.527 where: short stacking energy: -140.691 Base-Backbone interact. energy: 0.000 local terms energy: -134.781115 where: bonds (distance) C4'-P energy: -20.497 bonds (distance) P-C4' energy: -31.146 flat angles C4'-P-C4' energy: -27.717 flat angles P-C4'-P energy: -16.973 tors. eta vs tors. theta energy: -38.448 Dist. restrs. and SS energy: 4.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -524.088041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.088041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.559492 (E_RNA) where: Base-Base interactions energy: -394.774 where: short stacking energy: -152.779 Base-Backbone interact. energy: -0.002 local terms energy: -129.783254 where: bonds (distance) C4'-P energy: -20.546 bonds (distance) P-C4' energy: -15.295 flat angles C4'-P-C4' energy: -30.870 flat angles P-C4'-P energy: -18.262 tors. eta vs tors. theta energy: -44.810 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: 1, replica: 4 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -589.422822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.422822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.585324 (E_RNA) where: Base-Base interactions energy: -430.846 where: short stacking energy: -166.056 Base-Backbone interact. energy: -0.001 local terms energy: -158.738622 where: bonds (distance) C4'-P energy: -24.643 bonds (distance) P-C4' energy: -30.297 flat angles C4'-P-C4' energy: -32.726 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -49.938 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: 3 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -590.569822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.569822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.966060 (E_RNA) where: Base-Base interactions energy: -424.975 where: short stacking energy: -162.961 Base-Backbone interact. energy: 0.539 local terms energy: -166.530420 where: bonds (distance) C4'-P energy: -28.048 bonds (distance) P-C4' energy: -32.304 flat angles C4'-P-C4' energy: -31.891 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: -52.145 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -582.543993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.543993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.666982 (E_RNA) where: Base-Base interactions energy: -424.845 where: short stacking energy: -169.994 Base-Backbone interact. energy: -0.215 local terms energy: -157.606527 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -32.397 flat angles C4'-P-C4' energy: -28.897 flat angles P-C4'-P energy: -25.192 tors. eta vs tors. theta energy: -50.417 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: 9 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -569.679430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.679430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.721635 (E_RNA) where: Base-Base interactions energy: -412.837 where: short stacking energy: -161.497 Base-Backbone interact. energy: -0.001 local terms energy: -157.668070 where: bonds (distance) C4'-P energy: -28.639 bonds (distance) P-C4' energy: -24.888 flat angles C4'-P-C4' energy: -33.375 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -49.674 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.785 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -557.286252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.286252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.916710 (E_RNA) where: Base-Base interactions energy: -409.042 where: short stacking energy: -155.111 Base-Backbone interact. energy: -0.811 local terms energy: -148.063491 where: bonds (distance) C4'-P energy: -28.163 bonds (distance) P-C4' energy: -26.526 flat angles C4'-P-C4' energy: -26.586 flat angles P-C4'-P energy: -19.373 tors. eta vs tors. theta energy: -47.415 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -556.173539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.173539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.801702 (E_RNA) where: Base-Base interactions energy: -403.893 where: short stacking energy: -153.368 Base-Backbone interact. energy: -0.001 local terms energy: -152.987247 where: bonds (distance) C4'-P energy: -23.743 bonds (distance) P-C4' energy: -21.209 flat angles C4'-P-C4' energy: -33.755 flat angles P-C4'-P energy: -26.240 tors. eta vs tors. theta energy: -48.040 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -515.027161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.027161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.871054 (E_RNA) where: Base-Base interactions energy: -378.387 where: short stacking energy: -144.628 Base-Backbone interact. energy: -0.439 local terms energy: -137.044950 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -26.909 flat angles C4'-P-C4' energy: -27.895 flat angles P-C4'-P energy: -18.558 tors. eta vs tors. theta energy: -40.546 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -497.786439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.786439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.918003 (E_RNA) where: Base-Base interactions energy: -363.087 where: short stacking energy: -137.965 Base-Backbone interact. energy: 0.071 local terms energy: -135.902266 where: bonds (distance) C4'-P energy: -27.366 bonds (distance) P-C4' energy: -21.502 flat angles C4'-P-C4' energy: -27.137 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -38.205 Dist. restrs. and SS energy: 1.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -495.013264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.013264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.202264 (E_RNA) where: Base-Base interactions energy: -381.238 where: short stacking energy: -146.315 Base-Backbone interact. energy: 0.656 local terms energy: -116.620647 where: bonds (distance) C4'-P energy: -19.690 bonds (distance) P-C4' energy: -24.568 flat angles C4'-P-C4' energy: -23.769 flat angles P-C4'-P energy: -15.207 tors. eta vs tors. theta energy: -33.387 Dist. restrs. and SS energy: 2.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -543.004474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.004474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.355357 (E_RNA) where: Base-Base interactions energy: -408.420 where: short stacking energy: -154.536 Base-Backbone interact. energy: -0.010 local terms energy: -134.925462 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -16.925 flat angles C4'-P-C4' energy: -26.713 flat angles P-C4'-P energy: -19.985 tors. eta vs tors. theta energy: -48.503 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -596.273275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.273275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.633005 (E_RNA) where: Base-Base interactions energy: -432.730 where: short stacking energy: -166.110 Base-Backbone interact. energy: -0.587 local terms energy: -163.315961 where: bonds (distance) C4'-P energy: -26.277 bonds (distance) P-C4' energy: -28.987 flat angles C4'-P-C4' energy: -32.849 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -50.592 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -585.680651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.680651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.890453 (E_RNA) where: Base-Base interactions energy: -420.491 where: short stacking energy: -160.749 Base-Backbone interact. energy: -0.001 local terms energy: -165.398680 where: bonds (distance) C4'-P energy: -28.416 bonds (distance) P-C4' energy: -28.687 flat angles C4'-P-C4' energy: -32.990 flat angles P-C4'-P energy: -26.063 tors. eta vs tors. theta energy: -49.243 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -578.354665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.354665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.690671 (E_RNA) where: Base-Base interactions energy: -427.068 where: short stacking energy: -166.245 Base-Backbone interact. energy: -0.002 local terms energy: -151.620767 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -24.283 flat angles C4'-P-C4' energy: -26.179 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -50.298 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -577.836799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.836799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.084019 (E_RNA) where: Base-Base interactions energy: -421.018 where: short stacking energy: -161.615 Base-Backbone interact. energy: -0.002 local terms energy: -157.339251 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -24.629 flat angles C4'-P-C4' energy: -36.009 flat angles P-C4'-P energy: -24.330 tors. eta vs tors. theta energy: -48.968 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -562.107103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.107103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.546215 (E_RNA) where: Base-Base interactions energy: -423.205 where: short stacking energy: -161.801 Base-Backbone interact. energy: -0.469 local terms energy: -138.871965 where: bonds (distance) C4'-P energy: -21.531 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -28.081 flat angles P-C4'-P energy: -17.130 tors. eta vs tors. theta energy: -48.162 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: 256 Temperature: 1.150000 Total energy: -543.169016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.169016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.513205 (E_RNA) where: Base-Base interactions energy: -401.966 where: short stacking energy: -151.783 Base-Backbone interact. energy: -0.297 local terms energy: -141.250172 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -20.075 flat angles C4'-P-C4' energy: -27.520 flat angles P-C4'-P energy: -19.367 tors. eta vs tors. theta energy: -50.769 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -500.642653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.642653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.479435 (E_RNA) where: Base-Base interactions energy: -378.291 where: short stacking energy: -144.690 Base-Backbone interact. energy: 0.274 local terms energy: -124.462140 where: bonds (distance) C4'-P energy: -26.966 bonds (distance) P-C4' energy: -19.864 flat angles C4'-P-C4' energy: -27.042 flat angles P-C4'-P energy: -13.960 tors. eta vs tors. theta energy: -36.630 Dist. restrs. and SS energy: 1.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -492.843599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.843599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.690026 (E_RNA) where: Base-Base interactions energy: -369.172 where: short stacking energy: -137.820 Base-Backbone interact. energy: 2.094 local terms energy: -126.611432 where: bonds (distance) C4'-P energy: -19.678 bonds (distance) P-C4' energy: -24.394 flat angles C4'-P-C4' energy: -28.284 flat angles P-C4'-P energy: -17.576 tors. eta vs tors. theta energy: -36.679 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: 9, replica: 6 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -549.045853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.045853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.242607 (E_RNA) where: Base-Base interactions energy: -402.115 where: short stacking energy: -150.244 Base-Backbone interact. energy: -0.001 local terms energy: -147.126533 where: bonds (distance) C4'-P energy: -23.554 bonds (distance) P-C4' energy: -22.487 flat angles C4'-P-C4' energy: -30.581 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -48.249 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -485.457275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.457275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.962724 (E_RNA) where: Base-Base interactions energy: -359.974 where: short stacking energy: -132.129 Base-Backbone interact. energy: 0.167 local terms energy: -130.155109 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -26.297 flat angles C4'-P-C4' energy: -27.934 flat angles P-C4'-P energy: -12.547 tors. eta vs tors. theta energy: -39.622 Dist. restrs. and SS energy: 4.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -601.400489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.400489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.559432 (E_RNA) where: Base-Base interactions energy: -433.907 where: short stacking energy: -168.959 Base-Backbone interact. energy: -0.001 local terms energy: -167.651625 where: bonds (distance) C4'-P energy: -27.680 bonds (distance) P-C4' energy: -30.497 flat angles C4'-P-C4' energy: -35.312 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: -50.963 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: 10 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -579.467055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.467055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.684778 (E_RNA) where: Base-Base interactions energy: -421.481 where: short stacking energy: -161.324 Base-Backbone interact. energy: -0.000 local terms energy: -158.203841 where: bonds (distance) C4'-P energy: -28.856 bonds (distance) P-C4' energy: -21.664 flat angles C4'-P-C4' energy: -31.991 flat angles P-C4'-P energy: -25.721 tors. eta vs tors. theta energy: -49.972 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: 4 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -580.826893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.826893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.083166 (E_RNA) where: Base-Base interactions energy: -423.691 where: short stacking energy: -166.031 Base-Backbone interact. energy: -0.007 local terms energy: -157.385097 where: bonds (distance) C4'-P energy: -25.124 bonds (distance) P-C4' energy: -26.578 flat angles C4'-P-C4' energy: -32.652 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -50.133 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: 5 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -563.291501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.291501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.898103 (E_RNA) where: Base-Base interactions energy: -408.761 where: short stacking energy: -153.958 Base-Backbone interact. energy: -0.220 local terms energy: -154.917405 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -25.337 flat angles C4'-P-C4' energy: -33.275 flat angles P-C4'-P energy: -22.612 tors. eta vs tors. theta energy: -47.281 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -570.247726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.247726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.532254 (E_RNA) where: Base-Base interactions energy: -413.011 where: short stacking energy: -160.714 Base-Backbone interact. energy: -0.014 local terms energy: -158.488883 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -29.814 flat angles C4'-P-C4' energy: -29.476 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: -47.939 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.981 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -550.454693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.454693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.223526 (E_RNA) where: Base-Base interactions energy: -404.416 where: short stacking energy: -153.394 Base-Backbone interact. energy: -0.480 local terms energy: -146.327157 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -19.829 flat angles C4'-P-C4' energy: -31.707 flat angles P-C4'-P energy: -17.331 tors. eta vs tors. theta energy: -52.782 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -513.127425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.127425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.456856 (E_RNA) where: Base-Base interactions energy: -378.807 where: short stacking energy: -133.771 Base-Backbone interact. energy: -1.099 local terms energy: -136.550834 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -20.615 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -19.985 tors. eta vs tors. theta energy: -39.948 Dist. restrs. and SS energy: 3.329 (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: 6 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -553.504166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.504166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.977099 (E_RNA) where: Base-Base interactions energy: -411.852 where: short stacking energy: -154.765 Base-Backbone interact. energy: -0.469 local terms energy: -141.656114 where: bonds (distance) C4'-P energy: -21.081 bonds (distance) P-C4' energy: -24.914 flat angles C4'-P-C4' energy: -29.450 flat angles P-C4'-P energy: -18.218 tors. eta vs tors. theta energy: -47.993 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: 9, replica: 1 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -502.981987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.981987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.643756 (E_RNA) where: Base-Base interactions energy: -370.231 where: short stacking energy: -128.543 Base-Backbone interact. energy: 2.169 local terms energy: -135.581303 where: bonds (distance) C4'-P energy: -22.563 bonds (distance) P-C4' energy: -26.302 flat angles C4'-P-C4' energy: -27.525 flat angles P-C4'-P energy: -19.355 tors. eta vs tors. theta energy: -39.838 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -481.682025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.682025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.845599 (E_RNA) where: Base-Base interactions energy: -344.206 where: short stacking energy: -123.414 Base-Backbone interact. energy: -0.631 local terms energy: -145.007908 where: bonds (distance) C4'-P energy: -26.891 bonds (distance) P-C4' energy: -25.800 flat angles C4'-P-C4' energy: -30.365 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -38.479 Dist. restrs. and SS energy: 8.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -599.048269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.048269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.444025 (E_RNA) where: Base-Base interactions energy: -438.068 where: short stacking energy: -166.576 Base-Backbone interact. energy: -0.002 local terms energy: -161.374348 where: bonds (distance) C4'-P energy: -27.964 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -29.722 flat angles P-C4'-P energy: -24.439 tors. eta vs tors. theta energy: -51.026 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -597.265953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.265953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.462016 (E_RNA) where: Base-Base interactions energy: -433.226 where: short stacking energy: -167.247 Base-Backbone interact. energy: -0.000 local terms energy: -164.236100 where: bonds (distance) C4'-P energy: -23.426 bonds (distance) P-C4' energy: -31.721 flat angles C4'-P-C4' energy: -33.071 flat angles P-C4'-P energy: -25.494 tors. eta vs tors. theta energy: -50.525 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: 5 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -574.626462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.626462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.750732 (E_RNA) where: Base-Base interactions energy: -415.706 where: short stacking energy: -159.166 Base-Backbone interact. energy: -0.001 local terms energy: -159.043842 where: bonds (distance) C4'-P energy: -26.423 bonds (distance) P-C4' energy: -30.548 flat angles C4'-P-C4' energy: -30.287 flat angles P-C4'-P energy: -24.037 tors. eta vs tors. theta energy: -47.749 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -581.739061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.739061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.121782 (E_RNA) where: Base-Base interactions energy: -420.772 where: short stacking energy: -164.284 Base-Backbone interact. energy: -0.399 local terms energy: -160.950984 where: bonds (distance) C4'-P energy: -27.260 bonds (distance) P-C4' energy: -25.789 flat angles C4'-P-C4' energy: -33.399 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -50.666 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: 2 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -562.343014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.343014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.854204 (E_RNA) where: Base-Base interactions energy: -407.545 where: short stacking energy: -153.412 Base-Backbone interact. energy: -0.115 local terms energy: -155.193611 where: bonds (distance) C4'-P energy: -25.798 bonds (distance) P-C4' energy: -31.346 flat angles C4'-P-C4' energy: -27.503 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -46.327 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: 9 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -570.930250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.930250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.334366 (E_RNA) where: Base-Base interactions energy: -416.794 where: short stacking energy: -164.841 Base-Backbone interact. energy: -0.002 local terms energy: -154.538386 where: bonds (distance) C4'-P energy: -23.944 bonds (distance) P-C4' energy: -28.148 flat angles C4'-P-C4' energy: -27.685 flat angles P-C4'-P energy: -25.413 tors. eta vs tors. theta energy: -49.348 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -559.011017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.011017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.456119 (E_RNA) where: Base-Base interactions energy: -409.552 where: short stacking energy: -158.965 Base-Backbone interact. energy: -0.002 local terms energy: -150.003671 where: bonds (distance) C4'-P energy: -21.107 bonds (distance) P-C4' energy: -28.506 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -21.636 tors. eta vs tors. theta energy: -49.031 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -499.469429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.469429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.227631 (E_RNA) where: Base-Base interactions energy: -372.467 where: short stacking energy: -129.665 Base-Backbone interact. energy: -0.938 local terms energy: -126.823350 where: bonds (distance) C4'-P energy: -20.682 bonds (distance) P-C4' energy: -18.302 flat angles C4'-P-C4' energy: -25.616 flat angles P-C4'-P energy: -23.655 tors. eta vs tors. theta energy: -38.568 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -494.793964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.793964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.008401 (E_RNA) where: Base-Base interactions energy: -371.191 where: short stacking energy: -138.916 Base-Backbone interact. energy: 0.176 local terms energy: -130.993805 where: bonds (distance) C4'-P energy: -11.812 bonds (distance) P-C4' energy: -27.340 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -38.610 Dist. restrs. and SS energy: 7.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -484.695469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.695469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.563096 (E_RNA) where: Base-Base interactions energy: -361.815 where: short stacking energy: -129.076 Base-Backbone interact. energy: 0.932 local terms energy: -124.679999 where: bonds (distance) C4'-P energy: -19.114 bonds (distance) P-C4' energy: -24.268 flat angles C4'-P-C4' energy: -28.776 flat angles P-C4'-P energy: -13.177 tors. eta vs tors. theta energy: -39.345 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: 1, replica: 3 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -597.236023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.236023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.676819 (E_RNA) where: Base-Base interactions energy: -429.241 where: short stacking energy: -169.489 Base-Backbone interact. energy: -0.172 local terms energy: -168.263609 where: bonds (distance) C4'-P energy: -23.292 bonds (distance) P-C4' energy: -31.724 flat angles C4'-P-C4' energy: -34.716 flat angles P-C4'-P energy: -26.987 tors. eta vs tors. theta energy: -51.545 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: 10 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -593.857501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.857501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.225274 (E_RNA) where: Base-Base interactions energy: -423.726 where: short stacking energy: -158.630 Base-Backbone interact. energy: 0.053 local terms energy: -170.552569 where: bonds (distance) C4'-P energy: -32.544 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -31.368 flat angles P-C4'-P energy: -26.187 tors. eta vs tors. theta energy: -52.374 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -570.578034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.578034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.781102 (E_RNA) where: Base-Base interactions energy: -417.909 where: short stacking energy: -155.038 Base-Backbone interact. energy: -0.282 local terms energy: -152.589720 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -22.969 flat angles C4'-P-C4' energy: -32.507 flat angles P-C4'-P energy: -23.226 tors. eta vs tors. theta energy: -48.514 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: 2 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -565.118636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.118636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.270416 (E_RNA) where: Base-Base interactions energy: -417.462 where: short stacking energy: -150.500 Base-Backbone interact. energy: -0.009 local terms energy: -147.799578 where: bonds (distance) C4'-P energy: -23.293 bonds (distance) P-C4' energy: -21.982 flat angles C4'-P-C4' energy: -29.002 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -49.304 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -580.671222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.671222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.382368 (E_RNA) where: Base-Base interactions energy: -426.708 where: short stacking energy: -162.570 Base-Backbone interact. energy: -0.459 local terms energy: -154.215205 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -24.144 flat angles C4'-P-C4' energy: -28.947 flat angles P-C4'-P energy: -23.344 tors. eta vs tors. theta energy: -51.936 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -564.318900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.318900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.387957 (E_RNA) where: Base-Base interactions energy: -417.497 where: short stacking energy: -159.563 Base-Backbone interact. energy: -0.001 local terms energy: -146.889861 where: bonds (distance) C4'-P energy: -22.628 bonds (distance) P-C4' energy: -21.954 flat angles C4'-P-C4' energy: -31.574 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -49.276 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -554.485153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.485153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.039058 (E_RNA) where: Base-Base interactions energy: -404.613 where: short stacking energy: -162.793 Base-Backbone interact. energy: -0.000 local terms energy: -151.220513 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -24.127 flat angles C4'-P-C4' energy: -29.217 flat angles P-C4'-P energy: -22.343 tors. eta vs tors. theta energy: -51.580 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.795 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -497.872181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.872181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.480570 (E_RNA) where: Base-Base interactions energy: -362.651 where: short stacking energy: -135.949 Base-Backbone interact. energy: -0.283 local terms energy: -135.546254 where: bonds (distance) C4'-P energy: -26.147 bonds (distance) P-C4' energy: -27.378 flat angles C4'-P-C4' energy: -29.455 flat angles P-C4'-P energy: -14.918 tors. eta vs tors. theta energy: -37.648 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -495.684353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.684353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.181213 (E_RNA) where: Base-Base interactions energy: -364.356 where: short stacking energy: -137.361 Base-Backbone interact. energy: -0.303 local terms energy: -135.521872 where: bonds (distance) C4'-P energy: -24.267 bonds (distance) P-C4' energy: -18.846 flat angles C4'-P-C4' energy: -30.707 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -40.091 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: 1 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -481.736471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.736471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.917785 (E_RNA) where: Base-Base interactions energy: -351.680 where: short stacking energy: -127.884 Base-Backbone interact. energy: -0.235 local terms energy: -137.003328 where: bonds (distance) C4'-P energy: -22.091 bonds (distance) P-C4' energy: -26.378 flat angles C4'-P-C4' energy: -29.863 flat angles P-C4'-P energy: -19.279 tors. eta vs tors. theta energy: -39.392 Dist. restrs. and SS energy: 7.181 (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: 3 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -592.982226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.982226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.499377 (E_RNA) where: Base-Base interactions energy: -429.749 where: short stacking energy: -164.166 Base-Backbone interact. energy: -0.752 local terms energy: -162.999037 where: bonds (distance) C4'-P energy: -27.031 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -32.505 flat angles P-C4'-P energy: -25.176 tors. eta vs tors. theta energy: -51.320 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: 2, replica: 10 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -588.262879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.262879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.658915 (E_RNA) where: Base-Base interactions energy: -422.859 where: short stacking energy: -164.908 Base-Backbone interact. energy: -0.002 local terms energy: -165.797712 where: bonds (distance) C4'-P energy: -26.975 bonds (distance) P-C4' energy: -30.788 flat angles C4'-P-C4' energy: -34.249 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -50.826 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -572.069223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.069223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.361526 (E_RNA) where: Base-Base interactions energy: -410.303 where: short stacking energy: -156.142 Base-Backbone interact. energy: -0.003 local terms energy: -162.055364 where: bonds (distance) C4'-P energy: -28.523 bonds (distance) P-C4' energy: -30.769 flat angles C4'-P-C4' energy: -29.030 flat angles P-C4'-P energy: -24.295 tors. eta vs tors. theta energy: -49.439 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: 5 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -570.350485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.350485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.729741 (E_RNA) where: Base-Base interactions energy: -413.456 where: short stacking energy: -161.061 Base-Backbone interact. energy: -0.001 local terms energy: -157.272303 where: bonds (distance) C4'-P energy: -29.515 bonds (distance) P-C4' energy: -25.666 flat angles C4'-P-C4' energy: -29.543 flat angles P-C4'-P energy: -24.072 tors. eta vs tors. theta energy: -48.477 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: 5, replica: 4 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -574.307414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.307414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.595080 (E_RNA) where: Base-Base interactions energy: -430.637 where: short stacking energy: -170.600 Base-Backbone interact. energy: -0.122 local terms energy: -143.835798 where: bonds (distance) C4'-P energy: -23.677 bonds (distance) P-C4' energy: -18.366 flat angles C4'-P-C4' energy: -31.309 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -49.290 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: 9 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -552.816788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.816788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.397006 (E_RNA) where: Base-Base interactions energy: -410.051 where: short stacking energy: -160.735 Base-Backbone interact. energy: -0.002 local terms energy: -143.344303 where: bonds (distance) C4'-P energy: -18.096 bonds (distance) P-C4' energy: -23.339 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -22.467 tors. eta vs tors. theta energy: -48.901 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: 7 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -507.694736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.694736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.554201 (E_RNA) where: Base-Base interactions energy: -384.444 where: short stacking energy: -139.253 Base-Backbone interact. energy: -1.829 local terms energy: -126.280525 where: bonds (distance) C4'-P energy: -20.314 bonds (distance) P-C4' energy: -22.811 flat angles C4'-P-C4' energy: -28.979 flat angles P-C4'-P energy: -16.254 tors. eta vs tors. theta energy: -37.922 Dist. restrs. and SS energy: 4.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -557.200211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.200211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.612335 (E_RNA) where: Base-Base interactions energy: -411.438 where: short stacking energy: -160.411 Base-Backbone interact. energy: -0.218 local terms energy: -147.466940 where: bonds (distance) C4'-P energy: -22.373 bonds (distance) P-C4' energy: -21.150 flat angles C4'-P-C4' energy: -32.553 flat angles P-C4'-P energy: -18.623 tors. eta vs tors. theta energy: -52.768 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.511 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -489.249892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.249892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.088932 (E_RNA) where: Base-Base interactions energy: -371.090 where: short stacking energy: -132.780 Base-Backbone interact. energy: 1.530 local terms energy: -125.528760 where: bonds (distance) C4'-P energy: -22.875 bonds (distance) P-C4' energy: -19.666 flat angles C4'-P-C4' energy: -28.730 flat angles P-C4'-P energy: -17.620 tors. eta vs tors. theta energy: -36.637 Dist. restrs. and SS energy: 5.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -453.649498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.649498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.041712 (E_RNA) where: Base-Base interactions energy: -344.742 where: short stacking energy: -125.653 Base-Backbone interact. energy: 0.364 local terms energy: -113.664150 where: bonds (distance) C4'-P energy: -16.641 bonds (distance) P-C4' energy: -18.868 flat angles C4'-P-C4' energy: -22.200 flat angles P-C4'-P energy: -18.973 tors. eta vs tors. theta energy: -36.982 Dist. restrs. and SS energy: 4.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -597.583147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.583147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.778837 (E_RNA) where: Base-Base interactions energy: -427.850 where: short stacking energy: -161.091 Base-Backbone interact. energy: -0.579 local terms energy: -169.349582 where: bonds (distance) C4'-P energy: -28.789 bonds (distance) P-C4' energy: -27.454 flat angles C4'-P-C4' energy: -33.798 flat angles P-C4'-P energy: -28.273 tors. eta vs tors. theta energy: -51.035 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -583.340350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.340350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.490267 (E_RNA) where: Base-Base interactions energy: -426.114 where: short stacking energy: -160.712 Base-Backbone interact. energy: -0.003 local terms energy: -157.372950 where: bonds (distance) C4'-P energy: -24.137 bonds (distance) P-C4' energy: -26.021 flat angles C4'-P-C4' energy: -34.924 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -49.054 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: 10 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -577.296817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.296817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.266857 (E_RNA) where: Base-Base interactions energy: -412.665 where: short stacking energy: -165.032 Base-Backbone interact. energy: -0.001 local terms energy: -165.601194 where: bonds (distance) C4'-P energy: -27.765 bonds (distance) P-C4' energy: -28.112 flat angles C4'-P-C4' energy: -34.432 flat angles P-C4'-P energy: -24.883 tors. eta vs tors. theta energy: -50.409 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -567.710122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.710122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.953902 (E_RNA) where: Base-Base interactions energy: -419.865 where: short stacking energy: -162.466 Base-Backbone interact. energy: -0.001 local terms energy: -148.087734 where: bonds (distance) C4'-P energy: -28.177 bonds (distance) P-C4' energy: -26.037 flat angles C4'-P-C4' energy: -25.780 flat angles P-C4'-P energy: -20.141 tors. eta vs tors. theta energy: -47.952 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -569.345696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.345696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.584938 (E_RNA) where: Base-Base interactions energy: -415.502 where: short stacking energy: -162.570 Base-Backbone interact. energy: -0.000 local terms energy: -154.082439 where: bonds (distance) C4'-P energy: -23.528 bonds (distance) P-C4' energy: -26.791 flat angles C4'-P-C4' energy: -30.994 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: -48.781 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -567.497310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.497310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.828101 (E_RNA) where: Base-Base interactions energy: -413.203 where: short stacking energy: -161.880 Base-Backbone interact. energy: -0.042 local terms energy: -154.583415 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -29.826 flat angles C4'-P-C4' energy: -31.794 flat angles P-C4'-P energy: -23.570 tors. eta vs tors. theta energy: -47.121 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: 7 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -502.877497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.877497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.304019 (E_RNA) where: Base-Base interactions energy: -364.324 where: short stacking energy: -132.072 Base-Backbone interact. energy: -0.361 local terms energy: -141.619050 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -30.142 flat angles C4'-P-C4' energy: -27.591 flat angles P-C4'-P energy: -21.163 tors. eta vs tors. theta energy: -39.965 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: 8, replica: 6 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -558.690213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.690213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.065907 (E_RNA) where: Base-Base interactions energy: -410.737 where: short stacking energy: -159.255 Base-Backbone interact. energy: -0.001 local terms energy: -148.327740 where: bonds (distance) C4'-P energy: -22.538 bonds (distance) P-C4' energy: -19.764 flat angles C4'-P-C4' energy: -34.146 flat angles P-C4'-P energy: -19.641 tors. eta vs tors. theta energy: -52.238 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: 1 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -484.825614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.825614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.932244 (E_RNA) where: Base-Base interactions energy: -351.944 where: short stacking energy: -124.641 Base-Backbone interact. energy: -0.079 local terms energy: -133.909501 where: bonds (distance) C4'-P energy: -20.824 bonds (distance) P-C4' energy: -23.432 flat angles C4'-P-C4' energy: -24.253 flat angles P-C4'-P energy: -24.986 tors. eta vs tors. theta energy: -40.415 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -449.904784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.904784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.853280 (E_RNA) where: Base-Base interactions energy: -330.064 where: short stacking energy: -122.527 Base-Backbone interact. energy: 3.730 local terms energy: -125.519514 where: bonds (distance) C4'-P energy: -20.372 bonds (distance) P-C4' energy: -23.926 flat angles C4'-P-C4' energy: -27.378 flat angles P-C4'-P energy: -18.991 tors. eta vs tors. theta energy: -34.852 Dist. restrs. and SS energy: 1.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -595.439010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.439010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.755026 (E_RNA) where: Base-Base interactions energy: -432.192 where: short stacking energy: -168.192 Base-Backbone interact. energy: -0.043 local terms energy: -163.520008 where: bonds (distance) C4'-P energy: -29.249 bonds (distance) P-C4' energy: -28.250 flat angles C4'-P-C4' energy: -33.802 flat angles P-C4'-P energy: -19.650 tors. eta vs tors. theta energy: -52.570 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -586.004366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.004366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.086286 (E_RNA) where: Base-Base interactions energy: -423.501 where: short stacking energy: -163.599 Base-Backbone interact. energy: -0.003 local terms energy: -162.582360 where: bonds (distance) C4'-P energy: -28.212 bonds (distance) P-C4' energy: -34.103 flat angles C4'-P-C4' energy: -28.560 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -47.505 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -581.576407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.576407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.517148 (E_RNA) where: Base-Base interactions energy: -421.095 where: short stacking energy: -168.695 Base-Backbone interact. energy: -0.001 local terms energy: -161.421302 where: bonds (distance) C4'-P energy: -23.778 bonds (distance) P-C4' energy: -29.884 flat angles C4'-P-C4' energy: -30.748 flat angles P-C4'-P energy: -26.499 tors. eta vs tors. theta energy: -50.512 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: 4, replica: 5 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -566.505598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.505598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.935145 (E_RNA) where: Base-Base interactions energy: -417.874 where: short stacking energy: -162.000 Base-Backbone interact. energy: -0.616 local terms energy: -148.445330 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -24.712 flat angles C4'-P-C4' energy: -24.763 flat angles P-C4'-P energy: -23.980 tors. eta vs tors. theta energy: -49.599 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -570.462533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.462533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.587686 (E_RNA) where: Base-Base interactions energy: -415.161 where: short stacking energy: -151.998 Base-Backbone interact. energy: -0.002 local terms energy: -155.424824 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -26.826 flat angles C4'-P-C4' energy: -29.732 flat angles P-C4'-P energy: -21.281 tors. eta vs tors. theta energy: -49.360 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -556.875478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.875478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.182314 (E_RNA) where: Base-Base interactions energy: -411.036 where: short stacking energy: -159.138 Base-Backbone interact. energy: -0.576 local terms energy: -145.586898 where: bonds (distance) C4'-P energy: -18.750 bonds (distance) P-C4' energy: -28.398 flat angles C4'-P-C4' energy: -27.065 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: -48.140 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -553.430323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.430323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.879324 (E_RNA) where: Base-Base interactions energy: -399.269 where: short stacking energy: -145.281 Base-Backbone interact. energy: -0.008 local terms energy: -156.094677 where: bonds (distance) C4'-P energy: -28.821 bonds (distance) P-C4' energy: -28.093 flat angles C4'-P-C4' energy: -28.319 flat angles P-C4'-P energy: -20.073 tors. eta vs tors. theta energy: -50.788 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.493 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -509.452251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.452251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.958912 (E_RNA) where: Base-Base interactions energy: -371.201 where: short stacking energy: -140.812 Base-Backbone interact. energy: -0.989 local terms energy: -142.768884 where: bonds (distance) C4'-P energy: -25.868 bonds (distance) P-C4' energy: -21.751 flat angles C4'-P-C4' energy: -29.968 flat angles P-C4'-P energy: -26.278 tors. eta vs tors. theta energy: -38.905 Dist. restrs. and SS energy: 5.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -487.277430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.277430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.551930 (E_RNA) where: Base-Base interactions energy: -365.632 where: short stacking energy: -127.535 Base-Backbone interact. energy: -1.311 local terms energy: -123.608428 where: bonds (distance) C4'-P energy: -14.219 bonds (distance) P-C4' energy: -28.464 flat angles C4'-P-C4' energy: -26.957 flat angles P-C4'-P energy: -18.167 tors. eta vs tors. theta energy: -35.801 Dist. restrs. and SS energy: 3.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -470.166878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.166878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.624500 (E_RNA) where: Base-Base interactions energy: -344.675 where: short stacking energy: -128.308 Base-Backbone interact. energy: 0.001 local terms energy: -129.484175 where: bonds (distance) C4'-P energy: -24.556 bonds (distance) P-C4' energy: -16.877 flat angles C4'-P-C4' energy: -25.400 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -39.394 Dist. restrs. and SS energy: 3.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.533 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -594.059089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.059089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.508282 (E_RNA) where: Base-Base interactions energy: -434.694 where: short stacking energy: -172.319 Base-Backbone interact. energy: -0.001 local terms energy: -159.813611 where: bonds (distance) C4'-P energy: -28.805 bonds (distance) P-C4' energy: -27.398 flat angles C4'-P-C4' energy: -32.213 flat angles P-C4'-P energy: -19.975 tors. eta vs tors. theta energy: -51.422 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -579.784321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.784321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.068924 (E_RNA) where: Base-Base interactions energy: -425.534 where: short stacking energy: -165.487 Base-Backbone interact. energy: -1.201 local terms energy: -153.334324 where: bonds (distance) C4'-P energy: -27.867 bonds (distance) P-C4' energy: -28.078 flat angles C4'-P-C4' energy: -27.177 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: -48.374 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -577.428252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.428252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.708612 (E_RNA) where: Base-Base interactions energy: -420.328 where: short stacking energy: -163.133 Base-Backbone interact. energy: -0.100 local terms energy: -157.280452 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -27.168 flat angles C4'-P-C4' energy: -32.888 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -51.645 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -564.997784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.997784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.358427 (E_RNA) where: Base-Base interactions energy: -413.069 where: short stacking energy: -156.827 Base-Backbone interact. energy: -0.001 local terms energy: -152.288341 where: bonds (distance) C4'-P energy: -19.540 bonds (distance) P-C4' energy: -27.447 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -22.460 tors. eta vs tors. theta energy: -51.771 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: 263 Temperature: 1.100000 Total energy: -564.656334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.656334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.041377 (E_RNA) where: Base-Base interactions energy: -416.298 where: short stacking energy: -160.505 Base-Backbone interact. energy: -0.002 local terms energy: -148.740631 where: bonds (distance) C4'-P energy: -23.873 bonds (distance) P-C4' energy: -26.973 flat angles C4'-P-C4' energy: -27.921 flat angles P-C4'-P energy: -23.150 tors. eta vs tors. theta energy: -46.823 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -571.120144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.120144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.536244 (E_RNA) where: Base-Base interactions energy: -419.055 where: short stacking energy: -158.751 Base-Backbone interact. energy: -0.001 local terms energy: -152.682987 where: bonds (distance) C4'-P energy: -19.709 bonds (distance) P-C4' energy: -26.732 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -51.309 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -555.014704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.014704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.505528 (E_RNA) where: Base-Base interactions energy: -401.725 where: short stacking energy: -152.349 Base-Backbone interact. energy: -0.000 local terms energy: -153.779685 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -28.319 flat angles C4'-P-C4' energy: -30.924 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: -48.540 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -500.636851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.636851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.454166 (E_RNA) where: Base-Base interactions energy: -375.716 where: short stacking energy: -134.880 Base-Backbone interact. energy: 4.718 local terms energy: -132.456607 where: bonds (distance) C4'-P energy: -19.399 bonds (distance) P-C4' energy: -27.810 flat angles C4'-P-C4' energy: -31.750 flat angles P-C4'-P energy: -12.861 tors. eta vs tors. theta energy: -40.636 Dist. restrs. and SS energy: 2.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -479.833494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.833494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.042915 (E_RNA) where: Base-Base interactions energy: -351.097 where: short stacking energy: -129.976 Base-Backbone interact. energy: -2.516 local terms energy: -129.429545 where: bonds (distance) C4'-P energy: -23.230 bonds (distance) P-C4' energy: -19.900 flat angles C4'-P-C4' energy: -22.164 flat angles P-C4'-P energy: -23.930 tors. eta vs tors. theta energy: -40.206 Dist. restrs. and SS energy: 3.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -472.384332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.384332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.926054 (E_RNA) where: Base-Base interactions energy: -352.718 where: short stacking energy: -131.995 Base-Backbone interact. energy: -0.762 local terms energy: -124.446305 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -27.482 flat angles C4'-P-C4' energy: -20.929 flat angles P-C4'-P energy: -16.380 tors. eta vs tors. theta energy: -34.484 Dist. restrs. and SS energy: 5.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -584.663532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.663532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.855358 (E_RNA) where: Base-Base interactions energy: -417.327 where: short stacking energy: -162.593 Base-Backbone interact. energy: -0.006 local terms energy: -167.522910 where: bonds (distance) C4'-P energy: -30.133 bonds (distance) P-C4' energy: -31.671 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -51.956 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: 2 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -590.633057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.633057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.752530 (E_RNA) where: Base-Base interactions energy: -429.051 where: short stacking energy: -164.916 Base-Backbone interact. energy: -0.013 local terms energy: -161.688994 where: bonds (distance) C4'-P energy: -30.274 bonds (distance) P-C4' energy: -29.584 flat angles C4'-P-C4' energy: -28.252 flat angles P-C4'-P energy: -24.480 tors. eta vs tors. theta energy: -49.099 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -579.887705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.887705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.088750 (E_RNA) where: Base-Base interactions energy: -416.091 where: short stacking energy: -156.998 Base-Backbone interact. energy: -0.001 local terms energy: -163.997232 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -30.226 flat angles C4'-P-C4' energy: -31.640 flat angles P-C4'-P energy: -25.253 tors. eta vs tors. theta energy: -50.597 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: 3 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -569.108848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.108848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.403239 (E_RNA) where: Base-Base interactions energy: -413.841 where: short stacking energy: -159.638 Base-Backbone interact. energy: -0.051 local terms energy: -155.511378 where: bonds (distance) C4'-P energy: -25.507 bonds (distance) P-C4' energy: -26.250 flat angles C4'-P-C4' energy: -31.996 flat angles P-C4'-P energy: -22.412 tors. eta vs tors. theta energy: -49.346 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: 6 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -579.798647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.798647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.620626 (E_RNA) where: Base-Base interactions energy: -418.678 where: short stacking energy: -162.576 Base-Backbone interact. energy: -0.000 local terms energy: -161.942599 where: bonds (distance) C4'-P energy: -28.747 bonds (distance) P-C4' energy: -29.061 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: -50.519 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -555.031965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.031965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.299675 (E_RNA) where: Base-Base interactions energy: -408.643 where: short stacking energy: -157.657 Base-Backbone interact. energy: -0.004 local terms energy: -146.652203 where: bonds (distance) C4'-P energy: -24.192 bonds (distance) P-C4' energy: -27.627 flat angles C4'-P-C4' energy: -25.720 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -46.038 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -555.497421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.497421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.813038 (E_RNA) where: Base-Base interactions energy: -402.952 where: short stacking energy: -154.830 Base-Backbone interact. energy: -0.002 local terms energy: -152.973837 where: bonds (distance) C4'-P energy: -27.166 bonds (distance) P-C4' energy: -27.636 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -18.439 tors. eta vs tors. theta energy: -49.406 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -499.534040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.534040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.860973 (E_RNA) where: Base-Base interactions energy: -361.719 where: short stacking energy: -131.470 Base-Backbone interact. energy: -0.454 local terms energy: -139.687565 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -22.343 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -38.433 Dist. restrs. and SS energy: 2.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -501.405784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.405784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.140102 (E_RNA) where: Base-Base interactions energy: -375.115 where: short stacking energy: -137.217 Base-Backbone interact. energy: 0.195 local terms energy: -127.220122 where: bonds (distance) C4'-P energy: -7.808 bonds (distance) P-C4' energy: -26.181 flat angles C4'-P-C4' energy: -31.748 flat angles P-C4'-P energy: -24.069 tors. eta vs tors. theta energy: -37.414 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -469.503950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.503950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.275135 (E_RNA) where: Base-Base interactions energy: -355.982 where: short stacking energy: -126.903 Base-Backbone interact. energy: 1.506 local terms energy: -119.798589 where: bonds (distance) C4'-P energy: -23.486 bonds (distance) P-C4' energy: -20.851 flat angles C4'-P-C4' energy: -22.917 flat angles P-C4'-P energy: -18.097 tors. eta vs tors. theta energy: -34.447 Dist. restrs. and SS energy: 4.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -585.186832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.186832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.514551 (E_RNA) where: Base-Base interactions energy: -427.310 where: short stacking energy: -169.633 Base-Backbone interact. energy: -0.043 local terms energy: -158.162365 where: bonds (distance) C4'-P energy: -24.058 bonds (distance) P-C4' energy: -28.476 flat angles C4'-P-C4' energy: -31.209 flat angles P-C4'-P energy: -24.871 tors. eta vs tors. theta energy: -49.549 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: 265 Temperature: 0.950000 Total energy: -589.748351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.748351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.308901 (E_RNA) where: Base-Base interactions energy: -421.802 where: short stacking energy: -162.321 Base-Backbone interact. energy: -0.122 local terms energy: -168.384530 where: bonds (distance) C4'-P energy: -29.816 bonds (distance) P-C4' energy: -30.428 flat angles C4'-P-C4' energy: -33.974 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -51.203 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -589.332293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.332293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.621490 (E_RNA) where: Base-Base interactions energy: -426.106 where: short stacking energy: -164.481 Base-Backbone interact. energy: -0.004 local terms energy: -163.511783 where: bonds (distance) C4'-P energy: -28.764 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -32.440 flat angles P-C4'-P energy: -25.520 tors. eta vs tors. theta energy: -49.976 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: 6 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -564.570721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.570721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.762416 (E_RNA) where: Base-Base interactions energy: -410.641 where: short stacking energy: -156.237 Base-Backbone interact. energy: -0.005 local terms energy: -154.116642 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -23.499 flat angles C4'-P-C4' energy: -32.553 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -50.145 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -554.924549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.924549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.368009 (E_RNA) where: Base-Base interactions energy: -399.438 where: short stacking energy: -149.753 Base-Backbone interact. energy: -0.331 local terms energy: -155.598896 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -32.998 flat angles C4'-P-C4' energy: -27.722 flat angles P-C4'-P energy: -21.601 tors. eta vs tors. theta energy: -49.445 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -560.104117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.104117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.495524 (E_RNA) where: Base-Base interactions energy: -416.461 where: short stacking energy: -159.705 Base-Backbone interact. energy: -0.124 local terms energy: -143.909751 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -19.633 flat angles C4'-P-C4' energy: -30.868 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: -49.052 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -554.878558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.878558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.220063 (E_RNA) where: Base-Base interactions energy: -414.380 where: short stacking energy: -159.324 Base-Backbone interact. energy: -0.319 local terms energy: -140.521178 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -22.874 flat angles C4'-P-C4' energy: -21.325 flat angles P-C4'-P energy: -24.028 tors. eta vs tors. theta energy: -48.141 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -490.677348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.677348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.692005 (E_RNA) where: Base-Base interactions energy: -358.654 where: short stacking energy: -131.140 Base-Backbone interact. energy: 2.006 local terms energy: -135.044474 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -28.643 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -36.661 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: 9, replica: 1 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -498.249345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.249345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.190472 (E_RNA) where: Base-Base interactions energy: -367.355 where: short stacking energy: -134.686 Base-Backbone interact. energy: -1.200 local terms energy: -132.634995 where: bonds (distance) C4'-P energy: -15.561 bonds (distance) P-C4' energy: -31.222 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -14.847 tors. eta vs tors. theta energy: -38.787 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: 8 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -477.380848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.380848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.139468 (E_RNA) where: Base-Base interactions energy: -360.562 where: short stacking energy: -130.018 Base-Backbone interact. energy: 0.361 local terms energy: -120.937663 where: bonds (distance) C4'-P energy: -22.313 bonds (distance) P-C4' energy: -18.999 flat angles C4'-P-C4' energy: -26.202 flat angles P-C4'-P energy: -17.531 tors. eta vs tors. theta energy: -35.893 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: 1, replica: 4 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -597.058141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.058141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.666748 (E_RNA) where: Base-Base interactions energy: -428.030 where: short stacking energy: -168.581 Base-Backbone interact. energy: -0.042 local terms energy: -169.595142 where: bonds (distance) C4'-P energy: -26.256 bonds (distance) P-C4' energy: -31.970 flat angles C4'-P-C4' energy: -34.946 flat angles P-C4'-P energy: -24.915 tors. eta vs tors. theta energy: -51.509 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: 2, replica: 10 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -584.324655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.324655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.503181 (E_RNA) where: Base-Base interactions energy: -438.866 where: short stacking energy: -168.420 Base-Backbone interact. energy: -0.001 local terms energy: -145.636250 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -20.070 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -50.865 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: 266 Temperature: 1.000000 Total energy: -576.159577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.159577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.314994 (E_RNA) where: Base-Base interactions energy: -428.073 where: short stacking energy: -165.348 Base-Backbone interact. energy: -0.004 local terms energy: -148.237420 where: bonds (distance) C4'-P energy: -26.526 bonds (distance) P-C4' energy: -21.779 flat angles C4'-P-C4' energy: -30.244 flat angles P-C4'-P energy: -19.372 tors. eta vs tors. theta energy: -50.316 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: 6 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -574.614508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.614508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.835546 (E_RNA) where: Base-Base interactions energy: -422.194 where: short stacking energy: -160.710 Base-Backbone interact. energy: -0.003 local terms energy: -152.638475 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -29.411 flat angles C4'-P-C4' energy: -30.674 flat angles P-C4'-P energy: -21.537 tors. eta vs tors. theta energy: -45.929 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -564.167080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.167080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.337123 (E_RNA) where: Base-Base interactions energy: -410.895 where: short stacking energy: -157.389 Base-Backbone interact. energy: -0.339 local terms energy: -153.103230 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -26.671 flat angles C4'-P-C4' energy: -32.526 flat angles P-C4'-P energy: -18.439 tors. eta vs tors. theta energy: -50.872 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -561.281270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.281270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.798390 (E_RNA) where: Base-Base interactions energy: -412.897 where: short stacking energy: -161.751 Base-Backbone interact. energy: -0.002 local terms energy: -148.899316 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -20.905 flat angles C4'-P-C4' energy: -31.243 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: -49.914 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: 5 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -546.112051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.112051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.654369 (E_RNA) where: Base-Base interactions energy: -404.181 where: short stacking energy: -150.287 Base-Backbone interact. energy: -0.158 local terms energy: -142.315297 where: bonds (distance) C4'-P energy: -19.876 bonds (distance) P-C4' energy: -19.851 flat angles C4'-P-C4' energy: -32.493 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -47.544 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: 8, replica: 7 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -502.566123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.566123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.617142 (E_RNA) where: Base-Base interactions energy: -365.014 where: short stacking energy: -137.033 Base-Backbone interact. energy: -1.244 local terms energy: -139.359433 where: bonds (distance) C4'-P energy: -20.929 bonds (distance) P-C4' energy: -26.690 flat angles C4'-P-C4' energy: -33.200 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -36.654 Dist. restrs. and SS energy: 3.051 (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: 1 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -490.003643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.003643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.820764 (E_RNA) where: Base-Base interactions energy: -360.364 where: short stacking energy: -127.155 Base-Backbone interact. energy: 0.370 local terms energy: -133.826451 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -24.450 flat angles C4'-P-C4' energy: -27.869 flat angles P-C4'-P energy: -18.065 tors. eta vs tors. theta energy: -38.953 Dist. restrs. and SS energy: 3.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -470.633178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.633178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.544837 (E_RNA) where: Base-Base interactions energy: -360.282 where: short stacking energy: -135.905 Base-Backbone interact. energy: 0.334 local terms energy: -119.597098 where: bonds (distance) C4'-P energy: -26.072 bonds (distance) P-C4' energy: -12.864 flat angles C4'-P-C4' energy: -27.981 flat angles P-C4'-P energy: -11.996 tors. eta vs tors. theta energy: -40.684 Dist. restrs. and SS energy: 8.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -599.679135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.679135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.804429 (E_RNA) where: Base-Base interactions energy: -432.503 where: short stacking energy: -165.999 Base-Backbone interact. energy: -0.124 local terms energy: -167.176980 where: bonds (distance) C4'-P energy: -29.242 bonds (distance) P-C4' energy: -30.724 flat angles C4'-P-C4' energy: -32.067 flat angles P-C4'-P energy: -22.792 tors. eta vs tors. theta energy: -52.352 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -586.315499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.315499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.622819 (E_RNA) where: Base-Base interactions energy: -417.295 where: short stacking energy: -158.769 Base-Backbone interact. energy: -0.010 local terms energy: -169.318078 where: bonds (distance) C4'-P energy: -27.674 bonds (distance) P-C4' energy: -31.324 flat angles C4'-P-C4' energy: -33.188 flat angles P-C4'-P energy: -25.623 tors. eta vs tors. theta energy: -51.511 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -579.909618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.909618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.045370 (E_RNA) where: Base-Base interactions energy: -431.680 where: short stacking energy: -169.094 Base-Backbone interact. energy: -0.005 local terms energy: -148.360567 where: bonds (distance) C4'-P energy: -22.842 bonds (distance) P-C4' energy: -23.634 flat angles C4'-P-C4' energy: -29.203 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: -48.453 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -568.634161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.634161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.883135 (E_RNA) where: Base-Base interactions energy: -415.297 where: short stacking energy: -158.648 Base-Backbone interact. energy: -0.004 local terms energy: -153.968917 where: bonds (distance) C4'-P energy: -25.306 bonds (distance) P-C4' energy: -27.473 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -24.227 tors. eta vs tors. theta energy: -46.791 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.387 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -580.276695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.276695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.429790 (E_RNA) where: Base-Base interactions energy: -418.601 where: short stacking energy: -159.540 Base-Backbone interact. energy: -0.341 local terms energy: -161.487358 where: bonds (distance) C4'-P energy: -28.298 bonds (distance) P-C4' energy: -27.598 flat angles C4'-P-C4' energy: -32.756 flat angles P-C4'-P energy: -22.973 tors. eta vs tors. theta energy: -49.861 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -558.234641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.234641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.795619 (E_RNA) where: Base-Base interactions energy: -411.534 where: short stacking energy: -153.166 Base-Backbone interact. energy: -0.031 local terms energy: -147.230983 where: bonds (distance) C4'-P energy: -18.430 bonds (distance) P-C4' energy: -30.567 flat angles C4'-P-C4' energy: -30.232 flat angles P-C4'-P energy: -19.459 tors. eta vs tors. theta energy: -48.542 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -559.623106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.623106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.189873 (E_RNA) where: Base-Base interactions energy: -411.274 where: short stacking energy: -156.035 Base-Backbone interact. energy: -0.000 local terms energy: -148.915737 where: bonds (distance) C4'-P energy: -28.099 bonds (distance) P-C4' energy: -21.040 flat angles C4'-P-C4' energy: -27.488 flat angles P-C4'-P energy: -22.026 tors. eta vs tors. theta energy: -50.263 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -501.589805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.589805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.457079 (E_RNA) where: Base-Base interactions energy: -376.296 where: short stacking energy: -133.739 Base-Backbone interact. energy: -1.135 local terms energy: -128.025768 where: bonds (distance) C4'-P energy: -21.586 bonds (distance) P-C4' energy: -23.485 flat angles C4'-P-C4' energy: -26.087 flat angles P-C4'-P energy: -18.273 tors. eta vs tors. theta energy: -38.595 Dist. restrs. and SS energy: 3.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -492.546886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.546886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.389731 (E_RNA) where: Base-Base interactions energy: -366.494 where: short stacking energy: -135.691 Base-Backbone interact. energy: 3.626 local terms energy: -130.522205 where: bonds (distance) C4'-P energy: -23.131 bonds (distance) P-C4' energy: -23.424 flat angles C4'-P-C4' energy: -27.117 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -36.656 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -483.372490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.372490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.837509 (E_RNA) where: Base-Base interactions energy: -363.711 where: short stacking energy: -135.782 Base-Backbone interact. energy: -0.119 local terms energy: -121.007861 where: bonds (distance) C4'-P energy: -20.911 bonds (distance) P-C4' energy: -12.645 flat angles C4'-P-C4' energy: -27.378 flat angles P-C4'-P energy: -19.087 tors. eta vs tors. theta energy: -40.987 Dist. restrs. and SS energy: 1.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -594.171965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.171965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.401363 (E_RNA) where: Base-Base interactions energy: -429.835 where: short stacking energy: -159.229 Base-Backbone interact. energy: -0.033 local terms energy: -164.533113 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -29.091 flat angles C4'-P-C4' energy: -33.167 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -51.810 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: 268 Temperature: 0.950000 Total energy: -585.388415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.388415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.111449 (E_RNA) where: Base-Base interactions energy: -414.085 where: short stacking energy: -160.561 Base-Backbone interact. energy: -0.001 local terms energy: -172.025343 where: bonds (distance) C4'-P energy: -28.814 bonds (distance) P-C4' energy: -31.002 flat angles C4'-P-C4' energy: -35.046 flat angles P-C4'-P energy: -26.283 tors. eta vs tors. theta energy: -50.881 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -584.500827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.500827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.827446 (E_RNA) where: Base-Base interactions energy: -418.287 where: short stacking energy: -162.159 Base-Backbone interact. energy: -0.000 local terms energy: -166.539993 where: bonds (distance) C4'-P energy: -28.847 bonds (distance) P-C4' energy: -26.585 flat angles C4'-P-C4' energy: -34.099 flat angles P-C4'-P energy: -27.165 tors. eta vs tors. theta energy: -49.844 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -580.866004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.866004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.016902 (E_RNA) where: Base-Base interactions energy: -423.965 where: short stacking energy: -164.100 Base-Backbone interact. energy: -0.002 local terms energy: -157.049967 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -28.425 flat angles C4'-P-C4' energy: -35.170 flat angles P-C4'-P energy: -21.707 tors. eta vs tors. theta energy: -49.170 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -567.749780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.749780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.027038 (E_RNA) where: Base-Base interactions energy: -415.645 where: short stacking energy: -155.594 Base-Backbone interact. energy: -0.078 local terms energy: -152.304050 where: bonds (distance) C4'-P energy: -23.211 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -29.379 flat angles P-C4'-P energy: -24.240 tors. eta vs tors. theta energy: -49.857 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -559.448377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.448377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.586812 (E_RNA) where: Base-Base interactions energy: -418.510 where: short stacking energy: -159.164 Base-Backbone interact. energy: -0.141 local terms energy: -140.936188 where: bonds (distance) C4'-P energy: -19.131 bonds (distance) P-C4' energy: -21.213 flat angles C4'-P-C4' energy: -29.357 flat angles P-C4'-P energy: -21.869 tors. eta vs tors. theta energy: -49.366 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -517.097472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.097472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.510306 (E_RNA) where: Base-Base interactions energy: -381.694 where: short stacking energy: -141.330 Base-Backbone interact. energy: -0.855 local terms energy: -137.960690 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -24.477 flat angles C4'-P-C4' energy: -31.568 flat angles P-C4'-P energy: -19.295 tors. eta vs tors. theta energy: -37.905 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: 8, replica: 5 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -550.982595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.982595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.110317 (E_RNA) where: Base-Base interactions energy: -397.732 where: short stacking energy: -153.441 Base-Backbone interact. energy: -0.002 local terms energy: -153.375991 where: bonds (distance) C4'-P energy: -20.369 bonds (distance) P-C4' energy: -24.732 flat angles C4'-P-C4' energy: -32.614 flat angles P-C4'-P energy: -25.082 tors. eta vs tors. theta energy: -50.579 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: 9, replica: 8 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -494.303421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.303421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.146458 (E_RNA) where: Base-Base interactions energy: -367.982 where: short stacking energy: -136.119 Base-Backbone interact. energy: -1.033 local terms energy: -126.131203 where: bonds (distance) C4'-P energy: -20.598 bonds (distance) P-C4' energy: -22.060 flat angles C4'-P-C4' energy: -27.200 flat angles P-C4'-P energy: -17.174 tors. eta vs tors. theta energy: -39.100 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -478.813002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.813002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.589444 (E_RNA) where: Base-Base interactions energy: -365.820 where: short stacking energy: -133.563 Base-Backbone interact. energy: -0.117 local terms energy: -113.652628 where: bonds (distance) C4'-P energy: -17.217 bonds (distance) P-C4' energy: -18.774 flat angles C4'-P-C4' energy: -26.931 flat angles P-C4'-P energy: -17.235 tors. eta vs tors. theta energy: -33.496 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: 1, replica: 4 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -592.555332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.555332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.723260 (E_RNA) where: Base-Base interactions energy: -430.841 where: short stacking energy: -164.286 Base-Backbone interact. energy: -0.001 local terms energy: -161.881081 where: bonds (distance) C4'-P energy: -27.677 bonds (distance) P-C4' energy: -26.138 flat angles C4'-P-C4' energy: -34.315 flat angles P-C4'-P energy: -23.415 tors. eta vs tors. theta energy: -50.336 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -592.041419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.041419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.653163 (E_RNA) where: Base-Base interactions energy: -423.104 where: short stacking energy: -168.740 Base-Backbone interact. energy: -0.003 local terms energy: -169.546178 where: bonds (distance) C4'-P energy: -29.292 bonds (distance) P-C4' energy: -28.211 flat angles C4'-P-C4' energy: -34.470 flat angles P-C4'-P energy: -26.458 tors. eta vs tors. theta energy: -51.114 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -596.836447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.836447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.121966 (E_RNA) where: Base-Base interactions energy: -433.110 where: short stacking energy: -162.630 Base-Backbone interact. energy: -0.002 local terms energy: -164.010103 where: bonds (distance) C4'-P energy: -28.347 bonds (distance) P-C4' energy: -30.377 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -24.128 tors. eta vs tors. theta energy: -49.296 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: 3 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -576.683650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.683650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.873725 (E_RNA) where: Base-Base interactions energy: -420.036 where: short stacking energy: -163.932 Base-Backbone interact. energy: -0.001 local terms energy: -156.835890 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -23.378 flat angles C4'-P-C4' energy: -29.094 flat angles P-C4'-P energy: -27.527 tors. eta vs tors. theta energy: -51.934 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: 10 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -568.437997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.437997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.115725 (E_RNA) where: Base-Base interactions energy: -415.121 where: short stacking energy: -157.756 Base-Backbone interact. energy: 0.674 local terms energy: -154.668847 where: bonds (distance) C4'-P energy: -21.838 bonds (distance) P-C4' energy: -29.544 flat angles C4'-P-C4' energy: -33.569 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -47.859 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: 6, replica: 9 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -562.408467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.408467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.896517 (E_RNA) where: Base-Base interactions energy: -418.507 where: short stacking energy: -162.717 Base-Backbone interact. energy: 1.571 local terms energy: -145.960865 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -27.802 flat angles C4'-P-C4' energy: -29.994 flat angles P-C4'-P energy: -15.753 tors. eta vs tors. theta energy: -47.572 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -514.463890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.463890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.223116 (E_RNA) where: Base-Base interactions energy: -376.962 where: short stacking energy: -142.500 Base-Backbone interact. energy: -1.424 local terms energy: -139.837400 where: bonds (distance) C4'-P energy: -20.854 bonds (distance) P-C4' energy: -25.438 flat angles C4'-P-C4' energy: -31.708 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -39.314 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: 8, replica: 5 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -547.244746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.244746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.455789 (E_RNA) where: Base-Base interactions energy: -406.068 where: short stacking energy: -154.674 Base-Backbone interact. energy: -0.000 local terms energy: -141.387763 where: bonds (distance) C4'-P energy: -22.663 bonds (distance) P-C4' energy: -18.202 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -22.547 tors. eta vs tors. theta energy: -46.999 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -484.845471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.845471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.387692 (E_RNA) where: Base-Base interactions energy: -356.761 where: short stacking energy: -127.254 Base-Backbone interact. energy: 0.035 local terms energy: -129.661242 where: bonds (distance) C4'-P energy: -18.600 bonds (distance) P-C4' energy: -26.433 flat angles C4'-P-C4' energy: -27.220 flat angles P-C4'-P energy: -17.710 tors. eta vs tors. theta energy: -39.698 Dist. restrs. and SS energy: 1.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -466.596320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.596320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.858351 (E_RNA) where: Base-Base interactions energy: -343.298 where: short stacking energy: -126.262 Base-Backbone interact. energy: 4.369 local terms energy: -131.929789 where: bonds (distance) C4'-P energy: -28.171 bonds (distance) P-C4' energy: -19.874 flat angles C4'-P-C4' energy: -25.955 flat angles P-C4'-P energy: -19.123 tors. eta vs tors. theta energy: -38.806 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: 4 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -589.049585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.049585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.155144 (E_RNA) where: Base-Base interactions energy: -423.897 where: short stacking energy: -164.017 Base-Backbone interact. energy: -0.003 local terms energy: -165.255616 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -31.531 flat angles C4'-P-C4' energy: -37.207 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -47.621 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: 270 Temperature: 0.950000 Total energy: -597.152330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.152330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.374295 (E_RNA) where: Base-Base interactions energy: -425.947 where: short stacking energy: -160.987 Base-Backbone interact. energy: -0.000 local terms energy: -171.426501 where: bonds (distance) C4'-P energy: -31.250 bonds (distance) P-C4' energy: -26.659 flat angles C4'-P-C4' energy: -34.929 flat angles P-C4'-P energy: -27.055 tors. eta vs tors. theta energy: -51.534 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -584.992717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.992717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.393530 (E_RNA) where: Base-Base interactions energy: -417.866 where: short stacking energy: -160.523 Base-Backbone interact. energy: -0.004 local terms energy: -167.522986 where: bonds (distance) C4'-P energy: -28.111 bonds (distance) P-C4' energy: -33.887 flat angles C4'-P-C4' energy: -32.497 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -49.812 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -570.545727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.545727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.296973 (E_RNA) where: Base-Base interactions energy: -416.787 where: short stacking energy: -160.351 Base-Backbone interact. energy: -0.413 local terms energy: -154.097471 where: bonds (distance) C4'-P energy: -20.103 bonds (distance) P-C4' energy: -28.219 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -48.237 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -577.054668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.054668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.558002 (E_RNA) where: Base-Base interactions energy: -423.977 where: short stacking energy: -163.102 Base-Backbone interact. energy: -0.037 local terms energy: -153.544759 where: bonds (distance) C4'-P energy: -25.608 bonds (distance) P-C4' energy: -26.064 flat angles C4'-P-C4' energy: -33.759 flat angles P-C4'-P energy: -19.177 tors. eta vs tors. theta energy: -48.937 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -572.625970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.625970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.072522 (E_RNA) where: Base-Base interactions energy: -415.227 where: short stacking energy: -163.017 Base-Backbone interact. energy: -0.000 local terms energy: -157.844869 where: bonds (distance) C4'-P energy: -24.698 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -33.145 flat angles P-C4'-P energy: -24.344 tors. eta vs tors. theta energy: -49.472 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -546.990147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.990147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.305609 (E_RNA) where: Base-Base interactions energy: -394.766 where: short stacking energy: -151.982 Base-Backbone interact. energy: -0.016 local terms energy: -152.523981 where: bonds (distance) C4'-P energy: -28.423 bonds (distance) P-C4' energy: -26.755 flat angles C4'-P-C4' energy: -25.458 flat angles P-C4'-P energy: -25.373 tors. eta vs tors. theta energy: -46.515 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: 8, replica: 7 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -496.313319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.313319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.753553 (E_RNA) where: Base-Base interactions energy: -363.686 where: short stacking energy: -132.119 Base-Backbone interact. energy: 0.106 local terms energy: -136.174063 where: bonds (distance) C4'-P energy: -27.044 bonds (distance) P-C4' energy: -16.508 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: -39.331 Dist. restrs. and SS energy: 3.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -495.797160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.797160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.604239 (E_RNA) where: Base-Base interactions energy: -366.728 where: short stacking energy: -130.655 Base-Backbone interact. energy: 0.760 local terms energy: -131.636391 where: bonds (distance) C4'-P energy: -21.342 bonds (distance) P-C4' energy: -22.231 flat angles C4'-P-C4' energy: -26.906 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -37.705 Dist. restrs. and SS energy: 1.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -492.513738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.513738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.234617 (E_RNA) where: Base-Base interactions energy: -356.611 where: short stacking energy: -134.777 Base-Backbone interact. energy: -0.495 local terms energy: -141.295668 where: bonds (distance) C4'-P energy: -21.979 bonds (distance) P-C4' energy: -27.014 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -24.415 tors. eta vs tors. theta energy: -37.285 Dist. restrs. and SS energy: 5.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -605.738356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.738356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.830810 (E_RNA) where: Base-Base interactions energy: -440.083 where: short stacking energy: -170.060 Base-Backbone interact. energy: -0.001 local terms energy: -165.747338 where: bonds (distance) C4'-P energy: -28.525 bonds (distance) P-C4' energy: -25.855 flat angles C4'-P-C4' energy: -32.472 flat angles P-C4'-P energy: -27.045 tors. eta vs tors. theta energy: -51.850 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: 2 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -586.170903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.170903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.224375 (E_RNA) where: Base-Base interactions energy: -426.682 where: short stacking energy: -160.294 Base-Backbone interact. energy: 0.361 local terms energy: -159.903779 where: bonds (distance) C4'-P energy: -26.089 bonds (distance) P-C4' energy: -24.903 flat angles C4'-P-C4' energy: -32.871 flat angles P-C4'-P energy: -24.871 tors. eta vs tors. theta energy: -51.169 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -588.515375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.515375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.573781 (E_RNA) where: Base-Base interactions energy: -426.782 where: short stacking energy: -167.217 Base-Backbone interact. energy: -0.002 local terms energy: -161.789783 where: bonds (distance) C4'-P energy: -30.114 bonds (distance) P-C4' energy: -22.165 flat angles C4'-P-C4' energy: -33.385 flat angles P-C4'-P energy: -24.155 tors. eta vs tors. theta energy: -51.971 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -587.789694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.789694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.144542 (E_RNA) where: Base-Base interactions energy: -425.319 where: short stacking energy: -161.704 Base-Backbone interact. energy: -0.336 local terms energy: -162.490084 where: bonds (distance) C4'-P energy: -23.984 bonds (distance) P-C4' energy: -28.586 flat angles C4'-P-C4' energy: -33.379 flat angles P-C4'-P energy: -26.285 tors. eta vs tors. theta energy: -50.256 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -569.132952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.132952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.557557 (E_RNA) where: Base-Base interactions energy: -422.789 where: short stacking energy: -165.845 Base-Backbone interact. energy: -0.005 local terms energy: -146.762932 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -19.305 flat angles C4'-P-C4' energy: -30.521 flat angles P-C4'-P energy: -21.855 tors. eta vs tors. theta energy: -50.897 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -564.836204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.836204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.141503 (E_RNA) where: Base-Base interactions energy: -411.322 where: short stacking energy: -157.080 Base-Backbone interact. energy: -0.000 local terms energy: -153.818705 where: bonds (distance) C4'-P energy: -25.122 bonds (distance) P-C4' energy: -22.696 flat angles C4'-P-C4' energy: -32.112 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -50.738 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -548.719540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.719540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.149776 (E_RNA) where: Base-Base interactions energy: -409.336 where: short stacking energy: -157.897 Base-Backbone interact. energy: -0.211 local terms energy: -139.602946 where: bonds (distance) C4'-P energy: -20.867 bonds (distance) P-C4' energy: -22.891 flat angles C4'-P-C4' energy: -29.050 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -46.357 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -499.037919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.037919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.034198 (E_RNA) where: Base-Base interactions energy: -366.554 where: short stacking energy: -136.812 Base-Backbone interact. energy: -1.278 local terms energy: -136.202870 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -22.745 flat angles C4'-P-C4' energy: -27.178 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -38.000 Dist. restrs. and SS energy: 4.996 (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: 7 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -484.072349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.072349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.348230 (E_RNA) where: Base-Base interactions energy: -364.054 where: short stacking energy: -126.652 Base-Backbone interact. energy: -0.306 local terms energy: -123.295506 where: bonds (distance) C4'-P energy: -22.449 bonds (distance) P-C4' energy: -21.891 flat angles C4'-P-C4' energy: -18.539 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -38.655 Dist. restrs. and SS energy: 2.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.307 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -463.979345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.979345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.479238 (E_RNA) where: Base-Base interactions energy: -358.064 where: short stacking energy: -131.154 Base-Backbone interact. energy: 3.243 local terms energy: -114.722492 where: bonds (distance) C4'-P energy: -23.507 bonds (distance) P-C4' energy: -14.497 flat angles C4'-P-C4' energy: -27.160 flat angles P-C4'-P energy: -15.467 tors. eta vs tors. theta energy: -34.092 Dist. restrs. and SS energy: 5.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -590.574909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.574909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.849930 (E_RNA) where: Base-Base interactions energy: -430.435 where: short stacking energy: -167.786 Base-Backbone interact. energy: -0.001 local terms energy: -160.413804 where: bonds (distance) C4'-P energy: -29.294 bonds (distance) P-C4' energy: -31.246 flat angles C4'-P-C4' energy: -28.540 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: -48.024 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: 272 Temperature: 0.950000 Total energy: -597.733935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.733935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.920002 (E_RNA) where: Base-Base interactions energy: -432.215 where: short stacking energy: -168.245 Base-Backbone interact. energy: -0.000 local terms energy: -165.705048 where: bonds (distance) C4'-P energy: -30.694 bonds (distance) P-C4' energy: -32.134 flat angles C4'-P-C4' energy: -31.725 flat angles P-C4'-P energy: -19.174 tors. eta vs tors. theta energy: -51.978 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: 3 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -578.852864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.852864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.168466 (E_RNA) where: Base-Base interactions energy: -416.419 where: short stacking energy: -162.221 Base-Backbone interact. energy: -0.009 local terms energy: -162.740561 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -30.344 flat angles C4'-P-C4' energy: -32.556 flat angles P-C4'-P energy: -24.274 tors. eta vs tors. theta energy: -50.343 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: 9 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -579.877417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.877417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.939696 (E_RNA) where: Base-Base interactions energy: -420.635 where: short stacking energy: -161.321 Base-Backbone interact. energy: -0.576 local terms energy: -159.728750 where: bonds (distance) C4'-P energy: -27.451 bonds (distance) P-C4' energy: -28.376 flat angles C4'-P-C4' energy: -31.460 flat angles P-C4'-P energy: -23.688 tors. eta vs tors. theta energy: -48.753 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: 5, replica: 10 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -570.330286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.330286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.395086 (E_RNA) where: Base-Base interactions energy: -413.435 where: short stacking energy: -157.222 Base-Backbone interact. energy: -0.280 local terms energy: -156.680892 where: bonds (distance) C4'-P energy: -26.642 bonds (distance) P-C4' energy: -25.755 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -24.657 tors. eta vs tors. theta energy: -49.320 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -564.867937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.867937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.686031 (E_RNA) where: Base-Base interactions energy: -412.206 where: short stacking energy: -156.612 Base-Backbone interact. energy: -0.243 local terms energy: -153.237365 where: bonds (distance) C4'-P energy: -25.869 bonds (distance) P-C4' energy: -25.914 flat angles C4'-P-C4' energy: -28.227 flat angles P-C4'-P energy: -24.038 tors. eta vs tors. theta energy: -49.190 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -548.567583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.567583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.902913 (E_RNA) where: Base-Base interactions energy: -412.214 where: short stacking energy: -158.289 Base-Backbone interact. energy: -0.249 local terms energy: -136.862209 where: bonds (distance) C4'-P energy: -23.716 bonds (distance) P-C4' energy: -18.413 flat angles C4'-P-C4' energy: -27.481 flat angles P-C4'-P energy: -18.800 tors. eta vs tors. theta energy: -48.452 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.422 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -505.275859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.275859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.046269 (E_RNA) where: Base-Base interactions energy: -383.754 where: short stacking energy: -140.632 Base-Backbone interact. energy: 2.490 local terms energy: -127.782364 where: bonds (distance) C4'-P energy: -17.432 bonds (distance) P-C4' energy: -23.891 flat angles C4'-P-C4' energy: -28.673 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -36.979 Dist. restrs. and SS energy: 3.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -477.746938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.746938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.302471 (E_RNA) where: Base-Base interactions energy: -365.544 where: short stacking energy: -135.261 Base-Backbone interact. energy: -1.298 local terms energy: -112.460457 where: bonds (distance) C4'-P energy: -18.685 bonds (distance) P-C4' energy: -28.616 flat angles C4'-P-C4' energy: -17.239 flat angles P-C4'-P energy: -12.071 tors. eta vs tors. theta energy: -35.850 Dist. restrs. and SS energy: 1.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -466.564393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.564393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.513618 (E_RNA) where: Base-Base interactions energy: -358.856 where: short stacking energy: -139.086 Base-Backbone interact. energy: 2.362 local terms energy: -112.019672 where: bonds (distance) C4'-P energy: -19.546 bonds (distance) P-C4' energy: -11.556 flat angles C4'-P-C4' energy: -29.092 flat angles P-C4'-P energy: -17.942 tors. eta vs tors. theta energy: -33.885 Dist. restrs. and SS energy: 1.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -596.897503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.897503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.257935 (E_RNA) where: Base-Base interactions energy: -432.647 where: short stacking energy: -167.057 Base-Backbone interact. energy: -0.001 local terms energy: -164.610420 where: bonds (distance) C4'-P energy: -31.408 bonds (distance) P-C4' energy: -26.083 flat angles C4'-P-C4' energy: -31.668 flat angles P-C4'-P energy: -24.465 tors. eta vs tors. theta energy: -50.986 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -588.975753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.975753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.334523 (E_RNA) where: Base-Base interactions energy: -429.266 where: short stacking energy: -167.598 Base-Backbone interact. energy: -0.007 local terms energy: -160.061533 where: bonds (distance) C4'-P energy: -29.249 bonds (distance) P-C4' energy: -28.341 flat angles C4'-P-C4' energy: -30.495 flat angles P-C4'-P energy: -22.300 tors. eta vs tors. theta energy: -49.675 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: 4 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -582.605855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.605855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.031342 (E_RNA) where: Base-Base interactions energy: -413.671 where: short stacking energy: -161.527 Base-Backbone interact. energy: -0.951 local terms energy: -168.409185 where: bonds (distance) C4'-P energy: -29.576 bonds (distance) P-C4' energy: -31.707 flat angles C4'-P-C4' energy: -31.852 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: -51.638 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -579.291888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.291888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.548709 (E_RNA) where: Base-Base interactions energy: -414.588 where: short stacking energy: -155.771 Base-Backbone interact. energy: 0.734 local terms energy: -165.694864 where: bonds (distance) C4'-P energy: -27.095 bonds (distance) P-C4' energy: -27.099 flat angles C4'-P-C4' energy: -34.758 flat angles P-C4'-P energy: -28.884 tors. eta vs tors. theta energy: -47.859 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -568.243067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.243067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.038451 (E_RNA) where: Base-Base interactions energy: -409.957 where: short stacking energy: -154.013 Base-Backbone interact. energy: -0.019 local terms energy: -159.062298 where: bonds (distance) C4'-P energy: -26.779 bonds (distance) P-C4' energy: -30.689 flat angles C4'-P-C4' energy: -32.759 flat angles P-C4'-P energy: -18.330 tors. eta vs tors. theta energy: -50.504 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: 5 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -563.559618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.559618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.977550 (E_RNA) where: Base-Base interactions energy: -407.131 where: short stacking energy: -160.074 Base-Backbone interact. energy: -0.004 local terms energy: -157.614913 where: bonds (distance) C4'-P energy: -29.517 bonds (distance) P-C4' energy: -20.971 flat angles C4'-P-C4' energy: -33.323 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: -50.091 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.772 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -555.935238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.935238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.355389 (E_RNA) where: Base-Base interactions energy: -404.747 where: short stacking energy: -157.589 Base-Backbone interact. energy: 0.518 local terms energy: -152.126170 where: bonds (distance) C4'-P energy: -25.877 bonds (distance) P-C4' energy: -29.214 flat angles C4'-P-C4' energy: -25.154 flat angles P-C4'-P energy: -22.039 tors. eta vs tors. theta energy: -49.842 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: 8, replica: 7 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -511.561771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.561771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.951897 (E_RNA) where: Base-Base interactions energy: -370.726 where: short stacking energy: -136.564 Base-Backbone interact. energy: -2.049 local terms energy: -143.176745 where: bonds (distance) C4'-P energy: -21.681 bonds (distance) P-C4' energy: -27.541 flat angles C4'-P-C4' energy: -29.874 flat angles P-C4'-P energy: -25.658 tors. eta vs tors. theta energy: -38.422 Dist. restrs. and SS energy: 4.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -493.534770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.534770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.647640 (E_RNA) where: Base-Base interactions energy: -369.107 where: short stacking energy: -139.632 Base-Backbone interact. energy: 0.214 local terms energy: -125.754758 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -17.769 flat angles C4'-P-C4' energy: -27.506 flat angles P-C4'-P energy: -14.616 tors. eta vs tors. theta energy: -38.996 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: 10, replica: 8 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -471.036789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.036789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.109542 (E_RNA) where: Base-Base interactions energy: -351.643 where: short stacking energy: -129.860 Base-Backbone interact. energy: 0.870 local terms energy: -121.336297 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -16.603 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -16.102 tors. eta vs tors. theta energy: -33.263 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -590.759779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.759779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.936153 (E_RNA) where: Base-Base interactions energy: -427.270 where: short stacking energy: -164.244 Base-Backbone interact. energy: -0.161 local terms energy: -163.505371 where: bonds (distance) C4'-P energy: -24.398 bonds (distance) P-C4' energy: -29.076 flat angles C4'-P-C4' energy: -32.175 flat angles P-C4'-P energy: -26.591 tors. eta vs tors. theta energy: -51.265 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: 2 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -593.188818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.188818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.410176 (E_RNA) where: Base-Base interactions energy: -425.629 where: short stacking energy: -164.406 Base-Backbone interact. energy: -0.001 local terms energy: -167.780428 where: bonds (distance) C4'-P energy: -31.707 bonds (distance) P-C4' energy: -28.525 flat angles C4'-P-C4' energy: -33.576 flat angles P-C4'-P energy: -26.294 tors. eta vs tors. theta energy: -47.679 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -587.223759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.223759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.507168 (E_RNA) where: Base-Base interactions energy: -422.275 where: short stacking energy: -166.044 Base-Backbone interact. energy: -0.239 local terms energy: -164.992232 where: bonds (distance) C4'-P energy: -30.015 bonds (distance) P-C4' energy: -31.910 flat angles C4'-P-C4' energy: -29.907 flat angles P-C4'-P energy: -24.399 tors. eta vs tors. theta energy: -48.761 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: 4 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -581.509357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.509357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.616440 (E_RNA) where: Base-Base interactions energy: -422.396 where: short stacking energy: -159.374 Base-Backbone interact. energy: -0.005 local terms energy: -159.214873 where: bonds (distance) C4'-P energy: -24.166 bonds (distance) P-C4' energy: -27.133 flat angles C4'-P-C4' energy: -32.545 flat angles P-C4'-P energy: -25.172 tors. eta vs tors. theta energy: -50.199 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: 5 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -566.608910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.608910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.896908 (E_RNA) where: Base-Base interactions energy: -408.007 where: short stacking energy: -157.781 Base-Backbone interact. energy: -0.038 local terms energy: -158.851473 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -32.173 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -21.193 tors. eta vs tors. theta energy: -48.435 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: 9 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -562.406528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.406528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.702668 (E_RNA) where: Base-Base interactions energy: -410.562 where: short stacking energy: -162.720 Base-Backbone interact. energy: -0.051 local terms energy: -152.274088 where: bonds (distance) C4'-P energy: -27.521 bonds (distance) P-C4' energy: -22.246 flat angles C4'-P-C4' energy: -29.904 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -48.815 Dist. restrs. and SS energy: 0.296 (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: 6 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -557.830766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.830766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.486912 (E_RNA) where: Base-Base interactions energy: -412.469 where: short stacking energy: -157.972 Base-Backbone interact. energy: -0.003 local terms energy: -146.014494 where: bonds (distance) C4'-P energy: -22.986 bonds (distance) P-C4' energy: -24.736 flat angles C4'-P-C4' energy: -29.626 flat angles P-C4'-P energy: -18.529 tors. eta vs tors. theta energy: -50.138 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: 7 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -518.805421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.805421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.076251 (E_RNA) where: Base-Base interactions energy: -380.745 where: short stacking energy: -138.015 Base-Backbone interact. energy: 0.422 local terms energy: -139.752434 where: bonds (distance) C4'-P energy: -18.465 bonds (distance) P-C4' energy: -28.602 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -19.501 tors. eta vs tors. theta energy: -42.277 Dist. restrs. and SS energy: 1.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -478.135242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.135242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.004085 (E_RNA) where: Base-Base interactions energy: -362.748 where: short stacking energy: -133.180 Base-Backbone interact. energy: 0.090 local terms energy: -117.520699 where: bonds (distance) C4'-P energy: -10.054 bonds (distance) P-C4' energy: -29.112 flat angles C4'-P-C4' energy: -24.812 flat angles P-C4'-P energy: -17.329 tors. eta vs tors. theta energy: -36.213 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.175 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -470.080140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.080140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.763576 (E_RNA) where: Base-Base interactions energy: -347.924 where: short stacking energy: -131.343 Base-Backbone interact. energy: -0.931 local terms energy: -123.908521 where: bonds (distance) C4'-P energy: -21.684 bonds (distance) P-C4' energy: -19.256 flat angles C4'-P-C4' energy: -26.762 flat angles P-C4'-P energy: -18.397 tors. eta vs tors. theta energy: -37.808 Dist. restrs. and SS energy: 2.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -592.376273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.376273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.527289 (E_RNA) where: Base-Base interactions energy: -429.742 where: short stacking energy: -166.481 Base-Backbone interact. energy: -0.001 local terms energy: -162.784876 where: bonds (distance) C4'-P energy: -30.656 bonds (distance) P-C4' energy: -28.207 flat angles C4'-P-C4' energy: -30.324 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -50.080 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -592.137695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.137695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.467717 (E_RNA) where: Base-Base interactions energy: -433.288 where: short stacking energy: -167.178 Base-Backbone interact. energy: 1.324 local terms energy: -160.503839 where: bonds (distance) C4'-P energy: -24.829 bonds (distance) P-C4' energy: -24.843 flat angles C4'-P-C4' energy: -33.737 flat angles P-C4'-P energy: -25.797 tors. eta vs tors. theta energy: -51.298 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: 2 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -577.836495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.836495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.302898 (E_RNA) where: Base-Base interactions energy: -413.996 where: short stacking energy: -158.777 Base-Backbone interact. energy: -0.122 local terms energy: -164.184664 where: bonds (distance) C4'-P energy: -29.811 bonds (distance) P-C4' energy: -28.483 flat angles C4'-P-C4' energy: -30.098 flat angles P-C4'-P energy: -24.596 tors. eta vs tors. theta energy: -51.197 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: 5 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -568.116265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.116265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.250636 (E_RNA) where: Base-Base interactions energy: -411.981 where: short stacking energy: -162.156 Base-Backbone interact. energy: -0.018 local terms energy: -156.251653 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -22.612 flat angles C4'-P-C4' energy: -33.804 flat angles P-C4'-P energy: -21.425 tors. eta vs tors. theta energy: -50.193 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -571.721846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.721846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.232594 (E_RNA) where: Base-Base interactions energy: -421.321 where: short stacking energy: -162.389 Base-Backbone interact. energy: -0.240 local terms energy: -150.671733 where: bonds (distance) C4'-P energy: -19.632 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: -49.647 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: 6 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -560.496845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.496845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.013014 (E_RNA) where: Base-Base interactions energy: -408.567 where: short stacking energy: -156.333 Base-Backbone interact. energy: -0.001 local terms energy: -152.445035 where: bonds (distance) C4'-P energy: -23.930 bonds (distance) P-C4' energy: -25.772 flat angles C4'-P-C4' energy: -27.428 flat angles P-C4'-P energy: -24.517 tors. eta vs tors. theta energy: -50.798 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -559.127645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.127645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.514125 (E_RNA) where: Base-Base interactions energy: -419.373 where: short stacking energy: -162.500 Base-Backbone interact. energy: -0.125 local terms energy: -140.069435 where: bonds (distance) C4'-P energy: -17.186 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -28.913 flat angles P-C4'-P energy: -19.587 tors. eta vs tors. theta energy: -50.268 Dist. restrs. and SS energy: 0.386 (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: 7 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -513.588495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.588495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.604124 (E_RNA) where: Base-Base interactions energy: -381.180 where: short stacking energy: -138.836 Base-Backbone interact. energy: 3.568 local terms energy: -136.991756 where: bonds (distance) C4'-P energy: -21.818 bonds (distance) P-C4' energy: -24.326 flat angles C4'-P-C4' energy: -27.494 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -40.974 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: 9, replica: 8 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -485.320259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.320259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.982045 (E_RNA) where: Base-Base interactions energy: -354.878 where: short stacking energy: -136.236 Base-Backbone interact. energy: 0.678 local terms energy: -132.782015 where: bonds (distance) C4'-P energy: -24.876 bonds (distance) P-C4' energy: -19.970 flat angles C4'-P-C4' energy: -28.882 flat angles P-C4'-P energy: -18.644 tors. eta vs tors. theta energy: -40.410 Dist. restrs. and SS energy: 1.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -489.336038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.336038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.098202 (E_RNA) where: Base-Base interactions energy: -362.929 where: short stacking energy: -137.896 Base-Backbone interact. energy: 2.282 local terms energy: -131.451469 where: bonds (distance) C4'-P energy: -24.685 bonds (distance) P-C4' energy: -17.945 flat angles C4'-P-C4' energy: -30.973 flat angles P-C4'-P energy: -19.690 tors. eta vs tors. theta energy: -38.159 Dist. restrs. and SS energy: 2.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -594.168308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.168308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.606308 (E_RNA) where: Base-Base interactions energy: -423.688 where: short stacking energy: -161.899 Base-Backbone interact. energy: -0.000 local terms energy: -171.345458 where: bonds (distance) C4'-P energy: -33.288 bonds (distance) P-C4' energy: -27.592 flat angles C4'-P-C4' energy: -34.079 flat angles P-C4'-P energy: -24.889 tors. eta vs tors. theta energy: -51.498 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.427 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -598.051469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.051469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.517662 (E_RNA) where: Base-Base interactions energy: -424.273 where: short stacking energy: -168.984 Base-Backbone interact. energy: -0.001 local terms energy: -174.243977 where: bonds (distance) C4'-P energy: -33.421 bonds (distance) P-C4' energy: -27.620 flat angles C4'-P-C4' energy: -34.749 flat angles P-C4'-P energy: -26.114 tors. eta vs tors. theta energy: -52.339 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -583.333678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.333678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.482952 (E_RNA) where: Base-Base interactions energy: -422.629 where: short stacking energy: -160.758 Base-Backbone interact. energy: -0.124 local terms energy: -160.729685 where: bonds (distance) C4'-P energy: -27.288 bonds (distance) P-C4' energy: -27.432 flat angles C4'-P-C4' energy: -29.923 flat angles P-C4'-P energy: -25.625 tors. eta vs tors. theta energy: -50.462 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -575.136640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.136640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.678795 (E_RNA) where: Base-Base interactions energy: -417.541 where: short stacking energy: -159.514 Base-Backbone interact. energy: 0.166 local terms energy: -159.101203 where: bonds (distance) C4'-P energy: -27.596 bonds (distance) P-C4' energy: -28.150 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -22.428 tors. eta vs tors. theta energy: -49.531 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.797 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -574.569737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.569737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.694178 (E_RNA) where: Base-Base interactions energy: -428.474 where: short stacking energy: -164.794 Base-Backbone interact. energy: -0.000 local terms energy: -146.219995 where: bonds (distance) C4'-P energy: -20.228 bonds (distance) P-C4' energy: -23.209 flat angles C4'-P-C4' energy: -28.052 flat angles P-C4'-P energy: -24.541 tors. eta vs tors. theta energy: -50.190 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -563.082483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.082483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.753196 (E_RNA) where: Base-Base interactions energy: -406.708 where: short stacking energy: -156.154 Base-Backbone interact. energy: -0.282 local terms energy: -156.763562 where: bonds (distance) C4'-P energy: -29.982 bonds (distance) P-C4' energy: -31.440 flat angles C4'-P-C4' energy: -28.144 flat angles P-C4'-P energy: -18.297 tors. eta vs tors. theta energy: -48.901 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -523.425845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.425845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.081511 (E_RNA) where: Base-Base interactions energy: -388.454 where: short stacking energy: -146.615 Base-Backbone interact. energy: 0.651 local terms energy: -136.278794 where: bonds (distance) C4'-P energy: -21.299 bonds (distance) P-C4' energy: -25.576 flat angles C4'-P-C4' energy: -27.869 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -39.380 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: 9 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -535.827296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.827296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.035431 (E_RNA) where: Base-Base interactions energy: -397.885 where: short stacking energy: -157.210 Base-Backbone interact. energy: -0.010 local terms energy: -138.439048 where: bonds (distance) C4'-P energy: -21.918 bonds (distance) P-C4' energy: -17.574 flat angles C4'-P-C4' energy: -27.180 flat angles P-C4'-P energy: -21.199 tors. eta vs tors. theta energy: -50.568 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -499.816994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.816994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.196474 (E_RNA) where: Base-Base interactions energy: -376.014 where: short stacking energy: -142.934 Base-Backbone interact. energy: 0.381 local terms energy: -125.563579 where: bonds (distance) C4'-P energy: -13.427 bonds (distance) P-C4' energy: -25.197 flat angles C4'-P-C4' energy: -29.679 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -37.438 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: 1 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -480.396053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.396053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.565331 (E_RNA) where: Base-Base interactions energy: -341.761 where: short stacking energy: -121.341 Base-Backbone interact. energy: -0.490 local terms energy: -142.314601 where: bonds (distance) C4'-P energy: -27.815 bonds (distance) P-C4' energy: -30.949 flat angles C4'-P-C4' energy: -26.806 flat angles P-C4'-P energy: -16.795 tors. eta vs tors. theta energy: -39.949 Dist. restrs. and SS energy: 4.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -601.217624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.217624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.475348 (E_RNA) where: Base-Base interactions energy: -436.222 where: short stacking energy: -171.539 Base-Backbone interact. energy: -0.002 local terms energy: -165.251425 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -30.584 flat angles C4'-P-C4' energy: -36.273 flat angles P-C4'-P energy: -24.966 tors. eta vs tors. theta energy: -50.406 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: 277 Temperature: 0.950000 Total energy: -588.885968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.885968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.034822 (E_RNA) where: Base-Base interactions energy: -423.298 where: short stacking energy: -165.887 Base-Backbone interact. energy: -0.127 local terms energy: -165.609740 where: bonds (distance) C4'-P energy: -28.995 bonds (distance) P-C4' energy: -34.608 flat angles C4'-P-C4' energy: -28.750 flat angles P-C4'-P energy: -23.746 tors. eta vs tors. theta energy: -49.510 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -583.332227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.332227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.634868 (E_RNA) where: Base-Base interactions energy: -423.096 where: short stacking energy: -161.168 Base-Backbone interact. energy: -0.000 local terms energy: -160.538806 where: bonds (distance) C4'-P energy: -25.706 bonds (distance) P-C4' energy: -29.097 flat angles C4'-P-C4' energy: -30.880 flat angles P-C4'-P energy: -22.894 tors. eta vs tors. theta energy: -51.961 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: 5 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -573.120288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.120288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.351354 (E_RNA) where: Base-Base interactions energy: -416.872 where: short stacking energy: -164.780 Base-Backbone interact. energy: -0.000 local terms energy: -156.730021 where: bonds (distance) C4'-P energy: -24.979 bonds (distance) P-C4' energy: -24.807 flat angles C4'-P-C4' energy: -33.399 flat angles P-C4'-P energy: -25.160 tors. eta vs tors. theta energy: -48.384 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -576.162576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.162576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.406473 (E_RNA) where: Base-Base interactions energy: -425.449 where: short stacking energy: -167.543 Base-Backbone interact. energy: -0.338 local terms energy: -150.619739 where: bonds (distance) C4'-P energy: -22.312 bonds (distance) P-C4' energy: -19.864 flat angles C4'-P-C4' energy: -31.427 flat angles P-C4'-P energy: -27.109 tors. eta vs tors. theta energy: -49.909 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -558.324313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.324313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.738803 (E_RNA) where: Base-Base interactions energy: -415.118 where: short stacking energy: -165.627 Base-Backbone interact. energy: -0.001 local terms energy: -143.619772 where: bonds (distance) C4'-P energy: -23.531 bonds (distance) P-C4' energy: -16.935 flat angles C4'-P-C4' energy: -29.641 flat angles P-C4'-P energy: -24.889 tors. eta vs tors. theta energy: -48.624 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: 7 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -519.662035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.662035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.787056 (E_RNA) where: Base-Base interactions energy: -386.284 where: short stacking energy: -141.586 Base-Backbone interact. energy: -1.156 local terms energy: -134.346508 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -21.024 flat angles C4'-P-C4' energy: -33.060 flat angles P-C4'-P energy: -15.175 tors. eta vs tors. theta energy: -38.010 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: 8, replica: 8 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -481.430776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.430776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.393629 (E_RNA) where: Base-Base interactions energy: -373.328 where: short stacking energy: -131.725 Base-Backbone interact. energy: 0.782 local terms energy: -110.846923 where: bonds (distance) C4'-P energy: -23.352 bonds (distance) P-C4' energy: -12.433 flat angles C4'-P-C4' energy: -24.009 flat angles P-C4'-P energy: -13.523 tors. eta vs tors. theta energy: -37.529 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: 9, replica: 9 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -543.201594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.201594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.056516 (E_RNA) where: Base-Base interactions energy: -391.263 where: short stacking energy: -149.363 Base-Backbone interact. energy: -0.631 local terms energy: -152.487743 where: bonds (distance) C4'-P energy: -28.109 bonds (distance) P-C4' energy: -21.372 flat angles C4'-P-C4' energy: -29.922 flat angles P-C4'-P energy: -25.885 tors. eta vs tors. theta energy: -47.199 Dist. restrs. and SS energy: 0.855 (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: 1 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -465.154876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.154876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.865167 (E_RNA) where: Base-Base interactions energy: -349.874 where: short stacking energy: -130.127 Base-Backbone interact. energy: 1.043 local terms energy: -120.033364 where: bonds (distance) C4'-P energy: -12.498 bonds (distance) P-C4' energy: -20.749 flat angles C4'-P-C4' energy: -27.515 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -37.679 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: 3 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -587.991816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.991816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.363295 (E_RNA) where: Base-Base interactions energy: -430.674 where: short stacking energy: -172.225 Base-Backbone interact. energy: -0.003 local terms energy: -157.686986 where: bonds (distance) C4'-P energy: -29.972 bonds (distance) P-C4' energy: -24.169 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -25.597 tors. eta vs tors. theta energy: -47.393 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -587.756317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.756317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.529009 (E_RNA) where: Base-Base interactions energy: -425.195 where: short stacking energy: -160.934 Base-Backbone interact. energy: -0.001 local terms energy: -163.333048 where: bonds (distance) C4'-P energy: -29.288 bonds (distance) P-C4' energy: -27.135 flat angles C4'-P-C4' energy: -30.731 flat angles P-C4'-P energy: -24.634 tors. eta vs tors. theta energy: -51.544 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: 3, replica: 5 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -590.572151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.572151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.800305 (E_RNA) where: Base-Base interactions energy: -426.615 where: short stacking energy: -161.642 Base-Backbone interact. energy: -0.003 local terms energy: -164.182852 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -32.185 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -51.433 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -572.818834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.818834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.212795 (E_RNA) where: Base-Base interactions energy: -423.668 where: short stacking energy: -165.806 Base-Backbone interact. energy: -0.002 local terms energy: -149.542376 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -29.575 flat angles C4'-P-C4' energy: -31.793 flat angles P-C4'-P energy: -16.249 tors. eta vs tors. theta energy: -49.260 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -569.043001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.043001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.837543 (E_RNA) where: Base-Base interactions energy: -422.895 where: short stacking energy: -169.819 Base-Backbone interact. energy: -0.006 local terms energy: -146.936495 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -19.245 flat angles C4'-P-C4' energy: -29.848 flat angles P-C4'-P energy: -19.393 tors. eta vs tors. theta energy: -50.862 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: 278 Temperature: 1.150000 Total energy: -560.220484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.220484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.075746 (E_RNA) where: Base-Base interactions energy: -402.268 where: short stacking energy: -153.342 Base-Backbone interact. energy: -0.042 local terms energy: -158.765844 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -29.488 flat angles C4'-P-C4' energy: -28.632 flat angles P-C4'-P energy: -28.395 tors. eta vs tors. theta energy: -47.261 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -498.247663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.247663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.133056 (E_RNA) where: Base-Base interactions energy: -359.041 where: short stacking energy: -136.716 Base-Backbone interact. energy: -1.893 local terms energy: -142.199422 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -26.336 flat angles C4'-P-C4' energy: -29.995 flat angles P-C4'-P energy: -20.964 tors. eta vs tors. theta energy: -40.534 Dist. restrs. and SS energy: 4.885 (S_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: 278 Temperature: 1.250000 Total energy: -491.416102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.416102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.985483 (E_RNA) where: Base-Base interactions energy: -353.933 where: short stacking energy: -127.571 Base-Backbone interact. energy: -0.202 local terms energy: -143.850435 where: bonds (distance) C4'-P energy: -30.388 bonds (distance) P-C4' energy: -30.444 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -16.341 tors. eta vs tors. theta energy: -36.734 Dist. restrs. and SS energy: 6.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -516.870789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.870789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.395096 (E_RNA) where: Base-Base interactions energy: -373.030 where: short stacking energy: -140.768 Base-Backbone interact. energy: -0.003 local terms energy: -147.175831 where: bonds (distance) C4'-P energy: -21.027 bonds (distance) P-C4' energy: -25.775 flat angles C4'-P-C4' energy: -31.438 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -48.065 Dist. restrs. and SS energy: 1.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.814 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -469.062751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.062751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.030440 (E_RNA) where: Base-Base interactions energy: -359.168 where: short stacking energy: -132.535 Base-Backbone interact. energy: -0.755 local terms energy: -112.107138 where: bonds (distance) C4'-P energy: -18.490 bonds (distance) P-C4' energy: -17.137 flat angles C4'-P-C4' energy: -28.396 flat angles P-C4'-P energy: -11.976 tors. eta vs tors. theta energy: -36.109 Dist. restrs. and SS energy: 2.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -588.208069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.208069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.853900 (E_RNA) where: Base-Base interactions energy: -428.266 where: short stacking energy: -164.852 Base-Backbone interact. energy: -0.002 local terms energy: -160.585940 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -30.160 flat angles C4'-P-C4' energy: -30.213 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -49.769 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -592.291377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.291377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.632878 (E_RNA) where: Base-Base interactions energy: -429.934 where: short stacking energy: -169.291 Base-Backbone interact. energy: -0.000 local terms energy: -162.873410 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -28.878 flat angles C4'-P-C4' energy: -33.864 flat angles P-C4'-P energy: -25.031 tors. eta vs tors. theta energy: -50.952 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -591.287228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.287228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.021053 (E_RNA) where: Base-Base interactions energy: -426.532 where: short stacking energy: -161.779 Base-Backbone interact. energy: -0.435 local terms energy: -165.053850 where: bonds (distance) C4'-P energy: -27.851 bonds (distance) P-C4' energy: -29.450 flat angles C4'-P-C4' energy: -32.391 flat angles P-C4'-P energy: -24.168 tors. eta vs tors. theta energy: -51.195 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -579.623827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.623827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.930694 (E_RNA) where: Base-Base interactions energy: -423.411 where: short stacking energy: -164.770 Base-Backbone interact. energy: -0.005 local terms energy: -156.514498 where: bonds (distance) C4'-P energy: -28.035 bonds (distance) P-C4' energy: -31.052 flat angles C4'-P-C4' energy: -27.519 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -48.732 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: 2 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -569.886293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.886293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.162851 (E_RNA) where: Base-Base interactions energy: -420.782 where: short stacking energy: -163.150 Base-Backbone interact. energy: -0.011 local terms energy: -149.370444 where: bonds (distance) C4'-P energy: -22.713 bonds (distance) P-C4' energy: -25.509 flat angles C4'-P-C4' energy: -32.045 flat angles P-C4'-P energy: -20.425 tors. eta vs tors. theta energy: -48.679 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: 4 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -568.673040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.673040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.948881 (E_RNA) where: Base-Base interactions energy: -422.060 where: short stacking energy: -157.054 Base-Backbone interact. energy: -0.001 local terms energy: -146.888374 where: bonds (distance) C4'-P energy: -22.536 bonds (distance) P-C4' energy: -23.414 flat angles C4'-P-C4' energy: -30.990 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -48.845 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -493.355380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.355380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.041970 (E_RNA) where: Base-Base interactions energy: -371.434 where: short stacking energy: -134.158 Base-Backbone interact. energy: -0.588 local terms energy: -123.020074 where: bonds (distance) C4'-P energy: -20.316 bonds (distance) P-C4' energy: -17.372 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -20.370 tors. eta vs tors. theta energy: -35.482 Dist. restrs. and SS energy: 1.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -544.632932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.632932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.227671 (E_RNA) where: Base-Base interactions energy: -395.334 where: short stacking energy: -148.435 Base-Backbone interact. energy: -0.013 local terms energy: -149.881216 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -26.454 flat angles C4'-P-C4' energy: -28.638 flat angles P-C4'-P energy: -19.936 tors. eta vs tors. theta energy: -47.481 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -491.615024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.615024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.900443 (E_RNA) where: Base-Base interactions energy: -366.697 where: short stacking energy: -133.335 Base-Backbone interact. energy: -0.896 local terms energy: -127.307394 where: bonds (distance) C4'-P energy: -20.587 bonds (distance) P-C4' energy: -24.320 flat angles C4'-P-C4' energy: -27.227 flat angles P-C4'-P energy: -16.225 tors. eta vs tors. theta energy: -38.949 Dist. restrs. and SS energy: 3.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -471.275511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.275511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.781358 (E_RNA) where: Base-Base interactions energy: -343.309 where: short stacking energy: -121.865 Base-Backbone interact. energy: 2.735 local terms energy: -134.207423 where: bonds (distance) C4'-P energy: -29.649 bonds (distance) P-C4' energy: -19.518 flat angles C4'-P-C4' energy: -27.765 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -35.760 Dist. restrs. and SS energy: 3.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -593.962110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.962110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.265765 (E_RNA) where: Base-Base interactions energy: -429.056 where: short stacking energy: -163.862 Base-Backbone interact. energy: -0.000 local terms energy: -165.209305 where: bonds (distance) C4'-P energy: -31.758 bonds (distance) P-C4' energy: -29.133 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -49.166 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -587.124536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.124536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.288750 (E_RNA) where: Base-Base interactions energy: -433.056 where: short stacking energy: -168.011 Base-Backbone interact. energy: -0.631 local terms energy: -153.602148 where: bonds (distance) C4'-P energy: -23.222 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -29.746 flat angles P-C4'-P energy: -28.015 tors. eta vs tors. theta energy: -47.823 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -586.093200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.093200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.352787 (E_RNA) where: Base-Base interactions energy: -427.014 where: short stacking energy: -165.023 Base-Backbone interact. energy: -0.261 local terms energy: -159.619869 where: bonds (distance) C4'-P energy: -24.204 bonds (distance) P-C4' energy: -27.399 flat angles C4'-P-C4' energy: -33.887 flat angles P-C4'-P energy: -24.508 tors. eta vs tors. theta energy: -49.623 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.542 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -584.467917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.467917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.613907 (E_RNA) where: Base-Base interactions energy: -424.659 where: short stacking energy: -160.141 Base-Backbone interact. energy: -0.001 local terms energy: -159.954555 where: bonds (distance) C4'-P energy: -21.788 bonds (distance) P-C4' energy: -31.913 flat angles C4'-P-C4' energy: -32.769 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -48.768 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -574.596566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.596566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.840497 (E_RNA) where: Base-Base interactions energy: -415.068 where: short stacking energy: -154.800 Base-Backbone interact. energy: -0.001 local terms energy: -159.772249 where: bonds (distance) C4'-P energy: -21.906 bonds (distance) P-C4' energy: -30.374 flat angles C4'-P-C4' energy: -34.367 flat angles P-C4'-P energy: -23.546 tors. eta vs tors. theta energy: -49.578 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -556.630704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.630704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.718548 (E_RNA) where: Base-Base interactions energy: -414.495 where: short stacking energy: -158.680 Base-Backbone interact. energy: -0.001 local terms energy: -142.222189 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -18.796 flat angles C4'-P-C4' energy: -27.934 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -48.314 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: 7, replica: 9 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -546.975503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.975503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.223067 (E_RNA) where: Base-Base interactions energy: -407.449 where: short stacking energy: -152.941 Base-Backbone interact. energy: -0.002 local terms energy: -139.771566 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -27.427 flat angles C4'-P-C4' energy: -24.782 flat angles P-C4'-P energy: -18.427 tors. eta vs tors. theta energy: -46.556 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -498.158561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.158561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.587220 (E_RNA) where: Base-Base interactions energy: -370.693 where: short stacking energy: -142.989 Base-Backbone interact. energy: 2.336 local terms energy: -136.230246 where: bonds (distance) C4'-P energy: -23.835 bonds (distance) P-C4' energy: -22.613 flat angles C4'-P-C4' energy: -29.520 flat angles P-C4'-P energy: -22.781 tors. eta vs tors. theta energy: -37.482 Dist. restrs. and SS energy: 6.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -493.106613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.106613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.788933 (E_RNA) where: Base-Base interactions energy: -368.789 where: short stacking energy: -136.869 Base-Backbone interact. energy: 2.664 local terms energy: -128.663575 where: bonds (distance) C4'-P energy: -16.932 bonds (distance) P-C4' energy: -18.591 flat angles C4'-P-C4' energy: -29.727 flat angles P-C4'-P energy: -26.236 tors. eta vs tors. theta energy: -37.177 Dist. restrs. and SS energy: 1.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -468.645562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.645562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.158474 (E_RNA) where: Base-Base interactions energy: -342.579 where: short stacking energy: -124.590 Base-Backbone interact. energy: 1.343 local terms energy: -128.921810 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -18.037 flat angles C4'-P-C4' energy: -28.401 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -35.399 Dist. restrs. and SS energy: 1.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -587.141940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.141940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.293037 (E_RNA) where: Base-Base interactions energy: -431.929 where: short stacking energy: -165.308 Base-Backbone interact. energy: -0.001 local terms energy: -155.362877 where: bonds (distance) C4'-P energy: -25.981 bonds (distance) P-C4' energy: -29.528 flat angles C4'-P-C4' energy: -29.310 flat angles P-C4'-P energy: -22.026 tors. eta vs tors. theta energy: -48.517 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -586.274093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.274093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.714349 (E_RNA) where: Base-Base interactions energy: -424.666 where: short stacking energy: -163.906 Base-Backbone interact. energy: -0.001 local terms energy: -162.047764 where: bonds (distance) C4'-P energy: -30.628 bonds (distance) P-C4' energy: -24.779 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -23.532 tors. eta vs tors. theta energy: -52.166 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -582.284351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.284351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.807861 (E_RNA) where: Base-Base interactions energy: -427.564 where: short stacking energy: -164.469 Base-Backbone interact. energy: -0.002 local terms energy: -158.909033 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -25.370 flat angles C4'-P-C4' energy: -33.494 flat angles P-C4'-P energy: -25.640 tors. eta vs tors. theta energy: -50.784 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.667 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -567.431539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.431539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.627129 (E_RNA) where: Base-Base interactions energy: -421.970 where: short stacking energy: -162.390 Base-Backbone interact. energy: -0.001 local terms energy: -145.655642 where: bonds (distance) C4'-P energy: -24.176 bonds (distance) P-C4' energy: -25.036 flat angles C4'-P-C4' energy: -29.690 flat angles P-C4'-P energy: -17.816 tors. eta vs tors. theta energy: -48.938 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: 4 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -571.515606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.515606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.186659 (E_RNA) where: Base-Base interactions energy: -415.931 where: short stacking energy: -154.835 Base-Backbone interact. energy: -0.085 local terms energy: -156.170898 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -26.034 flat angles C4'-P-C4' energy: -34.447 flat angles P-C4'-P energy: -21.615 tors. eta vs tors. theta energy: -49.427 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -560.513961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.513961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.275734 (E_RNA) where: Base-Base interactions energy: -412.217 where: short stacking energy: -160.404 Base-Backbone interact. energy: -0.009 local terms energy: -149.227925 where: bonds (distance) C4'-P energy: -26.869 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -26.289 flat angles P-C4'-P energy: -23.060 tors. eta vs tors. theta energy: -50.542 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -547.191855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.191855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.735028 (E_RNA) where: Base-Base interactions energy: -398.915 where: short stacking energy: -147.707 Base-Backbone interact. energy: -0.126 local terms energy: -148.694659 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -23.620 flat angles C4'-P-C4' energy: -28.928 flat angles P-C4'-P energy: -18.191 tors. eta vs tors. theta energy: -50.579 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -498.663132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.663132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.080251 (E_RNA) where: Base-Base interactions energy: -364.134 where: short stacking energy: -130.045 Base-Backbone interact. energy: 0.013 local terms energy: -137.959158 where: bonds (distance) C4'-P energy: -12.310 bonds (distance) P-C4' energy: -31.177 flat angles C4'-P-C4' energy: -34.869 flat angles P-C4'-P energy: -22.418 tors. eta vs tors. theta energy: -37.185 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: 9, replica: 1 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -500.940665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.940665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.064270 (E_RNA) where: Base-Base interactions energy: -371.832 where: short stacking energy: -132.476 Base-Backbone interact. energy: -0.433 local terms energy: -129.799201 where: bonds (distance) C4'-P energy: -20.527 bonds (distance) P-C4' energy: -31.433 flat angles C4'-P-C4' energy: -19.428 flat angles P-C4'-P energy: -19.337 tors. eta vs tors. theta energy: -39.075 Dist. restrs. and SS energy: 1.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -479.267486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.267486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.850154 (E_RNA) where: Base-Base interactions energy: -352.577 where: short stacking energy: -131.712 Base-Backbone interact. energy: 0.606 local terms energy: -132.879943 where: bonds (distance) C4'-P energy: -20.534 bonds (distance) P-C4' energy: -28.973 flat angles C4'-P-C4' energy: -28.393 flat angles P-C4'-P energy: -20.771 tors. eta vs tors. theta energy: -34.208 Dist. restrs. and SS energy: 5.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -598.185845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.185845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.232922 (E_RNA) where: Base-Base interactions energy: -432.900 where: short stacking energy: -164.680 Base-Backbone interact. energy: -0.690 local terms energy: -164.642246 where: bonds (distance) C4'-P energy: -27.936 bonds (distance) P-C4' energy: -28.869 flat angles C4'-P-C4' energy: -31.596 flat angles P-C4'-P energy: -26.123 tors. eta vs tors. theta energy: -50.118 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: 3 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -592.068500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.068500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.277198 (E_RNA) where: Base-Base interactions energy: -430.360 where: short stacking energy: -160.031 Base-Backbone interact. energy: -0.044 local terms energy: -161.872906 where: bonds (distance) C4'-P energy: -17.287 bonds (distance) P-C4' energy: -32.651 flat angles C4'-P-C4' energy: -34.651 flat angles P-C4'-P energy: -25.552 tors. eta vs tors. theta energy: -51.732 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -579.948992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.948992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.294335 (E_RNA) where: Base-Base interactions energy: -426.812 where: short stacking energy: -161.903 Base-Backbone interact. energy: -0.005 local terms energy: -153.579786 where: bonds (distance) C4'-P energy: -25.122 bonds (distance) P-C4' energy: -25.768 flat angles C4'-P-C4' energy: -32.778 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: -48.180 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -578.607233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.607233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.000921 (E_RNA) where: Base-Base interactions energy: -425.548 where: short stacking energy: -164.266 Base-Backbone interact. energy: -0.001 local terms energy: -153.452240 where: bonds (distance) C4'-P energy: -24.741 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -28.791 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -49.661 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -571.756132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.756132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.067657 (E_RNA) where: Base-Base interactions energy: -414.897 where: short stacking energy: -164.807 Base-Backbone interact. energy: -0.002 local terms energy: -157.740356 where: bonds (distance) C4'-P energy: -28.495 bonds (distance) P-C4' energy: -26.199 flat angles C4'-P-C4' energy: -29.249 flat angles P-C4'-P energy: -25.209 tors. eta vs tors. theta energy: -48.588 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.571 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -565.688890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.688890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.361373 (E_RNA) where: Base-Base interactions energy: -407.251 where: short stacking energy: -159.330 Base-Backbone interact. energy: -0.003 local terms energy: -159.107146 where: bonds (distance) C4'-P energy: -21.773 bonds (distance) P-C4' energy: -29.377 flat angles C4'-P-C4' energy: -34.034 flat angles P-C4'-P energy: -24.246 tors. eta vs tors. theta energy: -49.677 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: 7, replica: 9 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -560.232959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.232959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.800561 (E_RNA) where: Base-Base interactions energy: -404.077 where: short stacking energy: -158.658 Base-Backbone interact. energy: -0.002 local terms energy: -156.738989 where: bonds (distance) C4'-P energy: -28.653 bonds (distance) P-C4' energy: -28.042 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -21.238 tors. eta vs tors. theta energy: -49.088 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -488.950973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.950973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.421698 (E_RNA) where: Base-Base interactions energy: -367.414 where: short stacking energy: -137.196 Base-Backbone interact. energy: -0.619 local terms energy: -124.388840 where: bonds (distance) C4'-P energy: -21.658 bonds (distance) P-C4' energy: -22.819 flat angles C4'-P-C4' energy: -24.134 flat angles P-C4'-P energy: -15.648 tors. eta vs tors. theta energy: -40.129 Dist. restrs. and SS energy: 3.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -489.915122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.915122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.126094 (E_RNA) where: Base-Base interactions energy: -358.739 where: short stacking energy: -132.547 Base-Backbone interact. energy: -0.057 local terms energy: -135.330435 where: bonds (distance) C4'-P energy: -21.148 bonds (distance) P-C4' energy: -28.701 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -15.740 tors. eta vs tors. theta energy: -38.775 Dist. restrs. and SS energy: 4.211 (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: 1 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -488.633977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.633977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.116254 (E_RNA) where: Base-Base interactions energy: -374.545 where: short stacking energy: -140.343 Base-Backbone interact. energy: 0.373 local terms energy: -114.944457 where: bonds (distance) C4'-P energy: -16.247 bonds (distance) P-C4' energy: -15.622 flat angles C4'-P-C4' energy: -27.549 flat angles P-C4'-P energy: -17.285 tors. eta vs tors. theta energy: -38.241 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -598.153713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.153713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.172900 (E_RNA) where: Base-Base interactions energy: -436.917 where: short stacking energy: -165.399 Base-Backbone interact. energy: -0.239 local terms energy: -161.017715 where: bonds (distance) C4'-P energy: -24.692 bonds (distance) P-C4' energy: -27.891 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -27.091 tors. eta vs tors. theta energy: -50.114 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -600.302584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.302584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.661475 (E_RNA) where: Base-Base interactions energy: -437.137 where: short stacking energy: -166.363 Base-Backbone interact. energy: -0.005 local terms energy: -163.520176 where: bonds (distance) C4'-P energy: -30.154 bonds (distance) P-C4' energy: -24.895 flat angles C4'-P-C4' energy: -32.043 flat angles P-C4'-P energy: -26.295 tors. eta vs tors. theta energy: -50.133 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: 6 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -579.868367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.868367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.042197 (E_RNA) where: Base-Base interactions energy: -422.079 where: short stacking energy: -164.274 Base-Backbone interact. energy: -1.060 local terms energy: -156.902252 where: bonds (distance) C4'-P energy: -29.165 bonds (distance) P-C4' energy: -27.317 flat angles C4'-P-C4' energy: -31.845 flat angles P-C4'-P energy: -20.324 tors. eta vs tors. theta energy: -48.252 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: 2 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -575.130756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.130756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.923039 (E_RNA) where: Base-Base interactions energy: -416.584 where: short stacking energy: -161.651 Base-Backbone interact. energy: -0.002 local terms energy: -159.622336 where: bonds (distance) C4'-P energy: -23.557 bonds (distance) P-C4' energy: -31.509 flat angles C4'-P-C4' energy: -31.182 flat angles P-C4'-P energy: -24.811 tors. eta vs tors. theta energy: -48.564 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -569.943590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.943590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.792635 (E_RNA) where: Base-Base interactions energy: -417.290 where: short stacking energy: -160.264 Base-Backbone interact. energy: -0.239 local terms energy: -153.277879 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -26.641 flat angles C4'-P-C4' energy: -30.901 flat angles P-C4'-P energy: -21.758 tors. eta vs tors. theta energy: -49.741 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -579.019507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.019507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.397011 (E_RNA) where: Base-Base interactions energy: -417.629 where: short stacking energy: -160.940 Base-Backbone interact. energy: -0.632 local terms energy: -161.136093 where: bonds (distance) C4'-P energy: -29.192 bonds (distance) P-C4' energy: -29.470 flat angles C4'-P-C4' energy: -31.269 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: -49.224 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -556.122098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.122098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.550426 (E_RNA) where: Base-Base interactions energy: -404.669 where: short stacking energy: -157.755 Base-Backbone interact. energy: -0.001 local terms energy: -151.880090 where: bonds (distance) C4'-P energy: -20.799 bonds (distance) P-C4' energy: -30.037 flat angles C4'-P-C4' energy: -30.599 flat angles P-C4'-P energy: -20.062 tors. eta vs tors. theta energy: -50.383 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -504.163921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.163921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.795614 (E_RNA) where: Base-Base interactions energy: -370.363 where: short stacking energy: -139.735 Base-Backbone interact. energy: -1.015 local terms energy: -133.417206 where: bonds (distance) C4'-P energy: -28.731 bonds (distance) P-C4' energy: -26.150 flat angles C4'-P-C4' energy: -26.025 flat angles P-C4'-P energy: -16.830 tors. eta vs tors. theta energy: -35.681 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -488.962332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.962332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.619179 (E_RNA) where: Base-Base interactions energy: -359.672 where: short stacking energy: -132.372 Base-Backbone interact. energy: 0.861 local terms energy: -130.808273 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -24.319 flat angles C4'-P-C4' energy: -28.442 flat angles P-C4'-P energy: -15.158 tors. eta vs tors. theta energy: -38.281 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -474.638860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.638860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.043076 (E_RNA) where: Base-Base interactions energy: -345.511 where: short stacking energy: -125.497 Base-Backbone interact. energy: 1.035 local terms energy: -131.566455 where: bonds (distance) C4'-P energy: -20.830 bonds (distance) P-C4' energy: -25.643 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -14.066 tors. eta vs tors. theta energy: -38.998 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: 1, replica: 3 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -594.195614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.195614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.319793 (E_RNA) where: Base-Base interactions energy: -433.954 where: short stacking energy: -172.508 Base-Backbone interact. energy: -0.001 local terms energy: -160.364699 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -28.576 tors. eta vs tors. theta energy: -51.055 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: 10 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -588.011046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.011046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.107262 (E_RNA) where: Base-Base interactions energy: -421.392 where: short stacking energy: -162.030 Base-Backbone interact. energy: -0.005 local terms energy: -166.710391 where: bonds (distance) C4'-P energy: -24.016 bonds (distance) P-C4' energy: -31.009 flat angles C4'-P-C4' energy: -34.425 flat angles P-C4'-P energy: -26.601 tors. eta vs tors. theta energy: -50.659 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -581.178441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.178441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.350111 (E_RNA) where: Base-Base interactions energy: -418.958 where: short stacking energy: -157.051 Base-Backbone interact. energy: -0.002 local terms energy: -162.536079 where: bonds (distance) C4'-P energy: -26.586 bonds (distance) P-C4' energy: -31.458 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -25.088 tors. eta vs tors. theta energy: -48.952 Dist. restrs. and SS energy: 0.172 (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: 6 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -568.148493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.148493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.537560 (E_RNA) where: Base-Base interactions energy: -417.372 where: short stacking energy: -163.640 Base-Backbone interact. energy: -0.007 local terms energy: -151.158485 where: bonds (distance) C4'-P energy: -22.762 bonds (distance) P-C4' energy: -25.732 flat angles C4'-P-C4' energy: -28.647 flat angles P-C4'-P energy: -22.892 tors. eta vs tors. theta energy: -51.126 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: 4 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -566.247418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.247418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.892317 (E_RNA) where: Base-Base interactions energy: -416.425 where: short stacking energy: -162.726 Base-Backbone interact. energy: -0.157 local terms energy: -150.310185 where: bonds (distance) C4'-P energy: -19.428 bonds (distance) P-C4' energy: -33.434 flat angles C4'-P-C4' energy: -24.164 flat angles P-C4'-P energy: -24.883 tors. eta vs tors. theta energy: -48.401 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -565.756095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.756095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.128531 (E_RNA) where: Base-Base interactions energy: -411.696 where: short stacking energy: -155.394 Base-Backbone interact. energy: -0.003 local terms energy: -154.429745 where: bonds (distance) C4'-P energy: -26.879 bonds (distance) P-C4' energy: -23.432 flat angles C4'-P-C4' energy: -34.106 flat angles P-C4'-P energy: -21.306 tors. eta vs tors. theta energy: -48.707 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: 9 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -555.989555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.989555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.760707 (E_RNA) where: Base-Base interactions energy: -414.433 where: short stacking energy: -161.040 Base-Backbone interact. energy: -0.242 local terms energy: -142.085313 where: bonds (distance) C4'-P energy: -17.374 bonds (distance) P-C4' energy: -21.050 flat angles C4'-P-C4' energy: -32.366 flat angles P-C4'-P energy: -21.107 tors. eta vs tors. theta energy: -50.188 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -503.333712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.333712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.092778 (E_RNA) where: Base-Base interactions energy: -371.630 where: short stacking energy: -131.498 Base-Backbone interact. energy: 0.397 local terms energy: -136.860233 where: bonds (distance) C4'-P energy: -23.692 bonds (distance) P-C4' energy: -26.765 flat angles C4'-P-C4' energy: -27.832 flat angles P-C4'-P energy: -19.728 tors. eta vs tors. theta energy: -38.843 Dist. restrs. and SS energy: 4.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -485.947775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.947775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.925828 (E_RNA) where: Base-Base interactions energy: -350.606 where: short stacking energy: -131.551 Base-Backbone interact. energy: -0.491 local terms energy: -140.828473 where: bonds (distance) C4'-P energy: -29.745 bonds (distance) P-C4' energy: -26.770 flat angles C4'-P-C4' energy: -26.261 flat angles P-C4'-P energy: -20.658 tors. eta vs tors. theta energy: -37.395 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: 10, replica: 1 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -476.418443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.418443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.667747 (E_RNA) where: Base-Base interactions energy: -358.894 where: short stacking energy: -131.042 Base-Backbone interact. energy: -0.333 local terms energy: -118.441073 where: bonds (distance) C4'-P energy: -13.531 bonds (distance) P-C4' energy: -24.044 flat angles C4'-P-C4' energy: -23.727 flat angles P-C4'-P energy: -20.245 tors. eta vs tors. theta energy: -36.893 Dist. restrs. and SS energy: 1.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -601.098566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.098566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.199627 (E_RNA) where: Base-Base interactions energy: -437.235 where: short stacking energy: -167.922 Base-Backbone interact. energy: -0.280 local terms energy: -163.684228 where: bonds (distance) C4'-P energy: -24.938 bonds (distance) P-C4' energy: -29.918 flat angles C4'-P-C4' energy: -33.502 flat angles P-C4'-P energy: -23.799 tors. eta vs tors. theta energy: -51.527 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -591.242865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.242865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.479773 (E_RNA) where: Base-Base interactions energy: -428.751 where: short stacking energy: -165.168 Base-Backbone interact. energy: -0.280 local terms energy: -162.570469 where: bonds (distance) C4'-P energy: -27.769 bonds (distance) P-C4' energy: -28.198 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -27.574 tors. eta vs tors. theta energy: -49.121 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -575.812839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.812839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.204601 (E_RNA) where: Base-Base interactions energy: -413.578 where: short stacking energy: -157.879 Base-Backbone interact. energy: -0.332 local terms energy: -162.294278 where: bonds (distance) C4'-P energy: -29.723 bonds (distance) P-C4' energy: -31.276 flat angles C4'-P-C4' energy: -30.278 flat angles P-C4'-P energy: -22.897 tors. eta vs tors. theta energy: -48.121 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -585.613170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.613170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.315816 (E_RNA) where: Base-Base interactions energy: -429.297 where: short stacking energy: -165.691 Base-Backbone interact. energy: -0.000 local terms energy: -157.018619 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -25.711 flat angles C4'-P-C4' energy: -27.717 flat angles P-C4'-P energy: -29.104 tors. eta vs tors. theta energy: -50.920 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -560.665451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.665451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.023503 (E_RNA) where: Base-Base interactions energy: -409.821 where: short stacking energy: -151.882 Base-Backbone interact. energy: -0.000 local terms energy: -151.201911 where: bonds (distance) C4'-P energy: -25.106 bonds (distance) P-C4' energy: -27.432 flat angles C4'-P-C4' energy: -27.474 flat angles P-C4'-P energy: -25.091 tors. eta vs tors. theta energy: -46.100 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: 9 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -563.630745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.630745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.989099 (E_RNA) where: Base-Base interactions energy: -409.896 where: short stacking energy: -156.676 Base-Backbone interact. energy: -0.003 local terms energy: -154.090761 where: bonds (distance) C4'-P energy: -28.490 bonds (distance) P-C4' energy: -20.045 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: -50.548 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: 5 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -558.755161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.755161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.231831 (E_RNA) where: Base-Base interactions energy: -414.263 where: short stacking energy: -151.436 Base-Backbone interact. energy: -0.001 local terms energy: -144.967664 where: bonds (distance) C4'-P energy: -22.493 bonds (distance) P-C4' energy: -17.077 flat angles C4'-P-C4' energy: -30.556 flat angles P-C4'-P energy: -24.964 tors. eta vs tors. theta energy: -49.878 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: 8, replica: 7 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -484.484593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.484593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.889981 (E_RNA) where: Base-Base interactions energy: -359.663 where: short stacking energy: -132.514 Base-Backbone interact. energy: 0.810 local terms energy: -131.036480 where: bonds (distance) C4'-P energy: -26.105 bonds (distance) P-C4' energy: -19.054 flat angles C4'-P-C4' energy: -29.285 flat angles P-C4'-P energy: -20.564 tors. eta vs tors. theta energy: -36.028 Dist. restrs. and SS energy: 5.405 (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: 8 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -492.156836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.156836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.132308 (E_RNA) where: Base-Base interactions energy: -380.269 where: short stacking energy: -140.739 Base-Backbone interact. energy: 1.229 local terms energy: -114.092176 where: bonds (distance) C4'-P energy: -8.535 bonds (distance) P-C4' energy: -20.453 flat angles C4'-P-C4' energy: -26.084 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -41.064 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -451.488544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.488544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.823609 (E_RNA) where: Base-Base interactions energy: -335.154 where: short stacking energy: -122.299 Base-Backbone interact. energy: -0.069 local terms energy: -119.601199 where: bonds (distance) C4'-P energy: -20.955 bonds (distance) P-C4' energy: -23.350 flat angles C4'-P-C4' energy: -26.053 flat angles P-C4'-P energy: -11.677 tors. eta vs tors. theta energy: -37.566 Dist. restrs. and SS energy: 3.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -597.941105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.941105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.201871 (E_RNA) where: Base-Base interactions energy: -430.142 where: short stacking energy: -164.891 Base-Backbone interact. energy: -0.125 local terms energy: -167.934799 where: bonds (distance) C4'-P energy: -29.266 bonds (distance) P-C4' energy: -30.990 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -25.559 tors. eta vs tors. theta energy: -50.555 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: 3 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -582.920933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.920933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.251386 (E_RNA) where: Base-Base interactions energy: -421.060 where: short stacking energy: -164.006 Base-Backbone interact. energy: -0.001 local terms energy: -162.190101 where: bonds (distance) C4'-P energy: -28.933 bonds (distance) P-C4' energy: -21.223 flat angles C4'-P-C4' energy: -33.722 flat angles P-C4'-P energy: -27.588 tors. eta vs tors. theta energy: -50.724 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: 10 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -578.868358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.868358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.082929 (E_RNA) where: Base-Base interactions energy: -420.887 where: short stacking energy: -162.855 Base-Backbone interact. energy: -0.170 local terms energy: -158.026126 where: bonds (distance) C4'-P energy: -26.445 bonds (distance) P-C4' energy: -29.663 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -20.735 tors. eta vs tors. theta energy: -49.775 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -570.160814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.160814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.324499 (E_RNA) where: Base-Base interactions energy: -412.856 where: short stacking energy: -161.609 Base-Backbone interact. energy: -0.001 local terms energy: -157.467678 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -29.155 flat angles C4'-P-C4' energy: -27.291 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -51.723 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -575.647097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.647097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.792253 (E_RNA) where: Base-Base interactions energy: -416.792 where: short stacking energy: -161.435 Base-Backbone interact. energy: -0.002 local terms energy: -159.997755 where: bonds (distance) C4'-P energy: -28.208 bonds (distance) P-C4' energy: -27.659 flat angles C4'-P-C4' energy: -32.713 flat angles P-C4'-P energy: -22.390 tors. eta vs tors. theta energy: -49.027 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: 6, replica: 6 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -564.732146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.732146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.842288 (E_RNA) where: Base-Base interactions energy: -413.399 where: short stacking energy: -161.602 Base-Backbone interact. energy: -0.001 local terms energy: -152.442001 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -20.281 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -24.506 tors. eta vs tors. theta energy: -50.408 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -549.509457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.509457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.787199 (E_RNA) where: Base-Base interactions energy: -404.097 where: short stacking energy: -155.943 Base-Backbone interact. energy: -0.444 local terms energy: -145.245974 where: bonds (distance) C4'-P energy: -17.655 bonds (distance) P-C4' energy: -24.462 flat angles C4'-P-C4' energy: -30.517 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -49.324 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -490.786354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.786354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.991224 (E_RNA) where: Base-Base interactions energy: -358.426 where: short stacking energy: -132.456 Base-Backbone interact. energy: -0.307 local terms energy: -133.258176 where: bonds (distance) C4'-P energy: -24.787 bonds (distance) P-C4' energy: -23.784 flat angles C4'-P-C4' energy: -29.672 flat angles P-C4'-P energy: -18.082 tors. eta vs tors. theta energy: -36.933 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: 9, replica: 8 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -508.854469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.854469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.669674 (E_RNA) where: Base-Base interactions energy: -374.737 where: short stacking energy: -131.366 Base-Backbone interact. energy: 1.083 local terms energy: -136.015251 where: bonds (distance) C4'-P energy: -14.129 bonds (distance) P-C4' energy: -27.201 flat angles C4'-P-C4' energy: -30.708 flat angles P-C4'-P energy: -21.825 tors. eta vs tors. theta energy: -42.152 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -467.137859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.137859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.909031 (E_RNA) where: Base-Base interactions energy: -345.669 where: short stacking energy: -125.402 Base-Backbone interact. energy: 0.707 local terms energy: -123.947819 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -18.719 flat angles C4'-P-C4' energy: -23.155 flat angles P-C4'-P energy: -20.108 tors. eta vs tors. theta energy: -39.772 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: 1, replica: 2 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -594.589799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.589799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.979446 (E_RNA) where: Base-Base interactions energy: -423.239 where: short stacking energy: -165.642 Base-Backbone interact. energy: -0.000 local terms energy: -172.678113 where: bonds (distance) C4'-P energy: -30.466 bonds (distance) P-C4' energy: -30.002 flat angles C4'-P-C4' energy: -35.365 flat angles P-C4'-P energy: -24.135 tors. eta vs tors. theta energy: -52.708 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.938 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -581.577945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.577945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.870856 (E_RNA) where: Base-Base interactions energy: -425.078 where: short stacking energy: -160.365 Base-Backbone interact. energy: -0.001 local terms energy: -156.791556 where: bonds (distance) C4'-P energy: -27.261 bonds (distance) P-C4' energy: -27.144 flat angles C4'-P-C4' energy: -31.906 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -48.888 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: 287 Temperature: 1.000000 Total energy: -582.933447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.933447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.090491 (E_RNA) where: Base-Base interactions energy: -418.790 where: short stacking energy: -160.212 Base-Backbone interact. energy: -0.360 local terms energy: -163.940494 where: bonds (distance) C4'-P energy: -27.382 bonds (distance) P-C4' energy: -30.622 flat angles C4'-P-C4' energy: -33.801 flat angles P-C4'-P energy: -20.645 tors. eta vs tors. theta energy: -51.491 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: 9 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -578.601306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.601306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.048571 (E_RNA) where: Base-Base interactions energy: -418.759 where: short stacking energy: -158.135 Base-Backbone interact. energy: -0.002 local terms energy: -160.287086 where: bonds (distance) C4'-P energy: -25.603 bonds (distance) P-C4' energy: -26.199 flat angles C4'-P-C4' energy: -32.224 flat angles P-C4'-P energy: -25.513 tors. eta vs tors. theta energy: -50.749 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -561.047533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.047533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.610994 (E_RNA) where: Base-Base interactions energy: -418.636 where: short stacking energy: -160.515 Base-Backbone interact. energy: -0.280 local terms energy: -142.695190 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -18.211 flat angles C4'-P-C4' energy: -27.650 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: -47.862 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: 6, replica: 6 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -565.864629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.864629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.529810 (E_RNA) where: Base-Base interactions energy: -408.763 where: short stacking energy: -159.743 Base-Backbone interact. energy: -0.122 local terms energy: -157.645062 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -25.602 flat angles C4'-P-C4' energy: -35.615 flat angles P-C4'-P energy: -20.211 tors. eta vs tors. theta energy: -50.998 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: 7, replica: 5 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -555.671649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.671649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.973649 (E_RNA) where: Base-Base interactions energy: -416.935 where: short stacking energy: -159.467 Base-Backbone interact. energy: -0.239 local terms energy: -138.799164 where: bonds (distance) C4'-P energy: -16.634 bonds (distance) P-C4' energy: -23.754 flat angles C4'-P-C4' energy: -25.411 flat angles P-C4'-P energy: -23.425 tors. eta vs tors. theta energy: -49.574 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -484.353858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.353858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.880828 (E_RNA) where: Base-Base interactions energy: -373.615 where: short stacking energy: -140.117 Base-Backbone interact. energy: 2.450 local terms energy: -117.715581 where: bonds (distance) C4'-P energy: -18.634 bonds (distance) P-C4' energy: -23.702 flat angles C4'-P-C4' energy: -26.351 flat angles P-C4'-P energy: -7.997 tors. eta vs tors. theta energy: -41.032 Dist. restrs. and SS energy: 4.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -488.688387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.688387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.046231 (E_RNA) where: Base-Base interactions energy: -378.284 where: short stacking energy: -135.898 Base-Backbone interact. energy: 0.410 local terms energy: -111.172537 where: bonds (distance) C4'-P energy: -13.897 bonds (distance) P-C4' energy: -18.535 flat angles C4'-P-C4' energy: -26.151 flat angles P-C4'-P energy: -17.537 tors. eta vs tors. theta energy: -35.053 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -483.429242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.429242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.467949 (E_RNA) where: Base-Base interactions energy: -367.533 where: short stacking energy: -129.288 Base-Backbone interact. energy: -0.622 local terms energy: -120.313218 where: bonds (distance) C4'-P energy: -23.734 bonds (distance) P-C4' energy: -20.295 flat angles C4'-P-C4' energy: -24.082 flat angles P-C4'-P energy: -15.696 tors. eta vs tors. theta energy: -36.507 Dist. restrs. and SS energy: 5.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -589.697150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.697150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.011234 (E_RNA) where: Base-Base interactions energy: -420.116 where: short stacking energy: -161.968 Base-Backbone interact. energy: -0.001 local terms energy: -170.359982 where: bonds (distance) C4'-P energy: -33.258 bonds (distance) P-C4' energy: -30.205 flat angles C4'-P-C4' energy: -31.841 flat angles P-C4'-P energy: -23.945 tors. eta vs tors. theta energy: -51.111 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.465 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -583.768893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.768893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.212296 (E_RNA) where: Base-Base interactions energy: -429.864 where: short stacking energy: -163.665 Base-Backbone interact. energy: -0.010 local terms energy: -154.338539 where: bonds (distance) C4'-P energy: -24.977 bonds (distance) P-C4' energy: -28.745 flat angles C4'-P-C4' energy: -28.789 flat angles P-C4'-P energy: -21.880 tors. eta vs tors. theta energy: -49.947 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -588.730920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.730920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.894647 (E_RNA) where: Base-Base interactions energy: -429.615 where: short stacking energy: -164.720 Base-Backbone interact. energy: -0.280 local terms energy: -158.999385 where: bonds (distance) C4'-P energy: -24.418 bonds (distance) P-C4' energy: -26.664 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -23.954 tors. eta vs tors. theta energy: -52.764 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: 9 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -572.684308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.684308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.038190 (E_RNA) where: Base-Base interactions energy: -415.719 where: short stacking energy: -159.584 Base-Backbone interact. energy: -0.003 local terms energy: -157.316632 where: bonds (distance) C4'-P energy: -21.472 bonds (distance) P-C4' energy: -29.102 flat angles C4'-P-C4' energy: -31.193 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -51.460 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: 6 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -571.222657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.222657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.932234 (E_RNA) where: Base-Base interactions energy: -406.910 where: short stacking energy: -155.626 Base-Backbone interact. energy: 0.158 local terms energy: -165.180529 where: bonds (distance) C4'-P energy: -27.757 bonds (distance) P-C4' energy: -29.874 flat angles C4'-P-C4' energy: -32.847 flat angles P-C4'-P energy: -27.082 tors. eta vs tors. theta energy: -47.621 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -559.672762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.672762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.990892 (E_RNA) where: Base-Base interactions energy: -413.930 where: short stacking energy: -161.585 Base-Backbone interact. energy: -0.184 local terms energy: -146.877044 where: bonds (distance) C4'-P energy: -19.984 bonds (distance) P-C4' energy: -24.069 flat angles C4'-P-C4' energy: -33.458 flat angles P-C4'-P energy: -19.547 tors. eta vs tors. theta energy: -49.820 Dist. restrs. and SS energy: 1.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -563.702982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.702982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.955686 (E_RNA) where: Base-Base interactions energy: -408.034 where: short stacking energy: -150.639 Base-Backbone interact. energy: -0.212 local terms energy: -155.710244 where: bonds (distance) C4'-P energy: -27.058 bonds (distance) P-C4' energy: -25.757 flat angles C4'-P-C4' energy: -29.243 flat angles P-C4'-P energy: -24.318 tors. eta vs tors. theta energy: -49.334 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -503.769526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.769526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.246942 (E_RNA) where: Base-Base interactions energy: -371.025 where: short stacking energy: -134.677 Base-Backbone interact. energy: -0.613 local terms energy: -133.608747 where: bonds (distance) C4'-P energy: -28.426 bonds (distance) P-C4' energy: -22.218 flat angles C4'-P-C4' energy: -26.072 flat angles P-C4'-P energy: -15.302 tors. eta vs tors. theta energy: -41.591 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: 9, replica: 7 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -463.496321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.496321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.025925 (E_RNA) where: Base-Base interactions energy: -341.635 where: short stacking energy: -115.327 Base-Backbone interact. energy: 0.074 local terms energy: -123.464505 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -21.248 flat angles C4'-P-C4' energy: -26.399 flat angles P-C4'-P energy: -16.477 tors. eta vs tors. theta energy: -33.076 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: 10, replica: 1 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -463.746224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.746224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.137843 (E_RNA) where: Base-Base interactions energy: -337.024 where: short stacking energy: -124.932 Base-Backbone interact. energy: -0.025 local terms energy: -128.088660 where: bonds (distance) C4'-P energy: -19.414 bonds (distance) P-C4' energy: -25.092 flat angles C4'-P-C4' energy: -30.529 flat angles P-C4'-P energy: -15.239 tors. eta vs tors. theta energy: -37.814 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: 1, replica: 2 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -592.745959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.745959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.878052 (E_RNA) where: Base-Base interactions energy: -434.261 where: short stacking energy: -168.514 Base-Backbone interact. energy: 1.719 local terms energy: -160.417867 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -26.447 flat angles C4'-P-C4' energy: -32.612 flat angles P-C4'-P energy: -23.566 tors. eta vs tors. theta energy: -51.114 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -586.931333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.931333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.128469 (E_RNA) where: Base-Base interactions energy: -431.391 where: short stacking energy: -165.881 Base-Backbone interact. energy: -0.003 local terms energy: -155.734551 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -30.636 flat angles C4'-P-C4' energy: -30.464 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -48.495 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: 10 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -570.584062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.584062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.884489 (E_RNA) where: Base-Base interactions energy: -421.083 where: short stacking energy: -163.912 Base-Backbone interact. energy: -0.001 local terms energy: -149.801107 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -23.813 flat angles C4'-P-C4' energy: -30.749 flat angles P-C4'-P energy: -24.744 tors. eta vs tors. theta energy: -47.826 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -581.598111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.598111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.392062 (E_RNA) where: Base-Base interactions energy: -421.955 where: short stacking energy: -167.881 Base-Backbone interact. energy: -0.008 local terms energy: -160.429174 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -30.851 flat angles C4'-P-C4' energy: -34.063 flat angles P-C4'-P energy: -21.303 tors. eta vs tors. theta energy: -51.829 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -569.920402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.920402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.346982 (E_RNA) where: Base-Base interactions energy: -405.756 where: short stacking energy: -156.055 Base-Backbone interact. energy: -0.062 local terms energy: -164.529395 where: bonds (distance) C4'-P energy: -30.519 bonds (distance) P-C4' energy: -31.190 flat angles C4'-P-C4' energy: -30.619 flat angles P-C4'-P energy: -20.356 tors. eta vs tors. theta energy: -51.845 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -563.606700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.606700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.978654 (E_RNA) where: Base-Base interactions energy: -405.355 where: short stacking energy: -149.657 Base-Backbone interact. energy: -0.739 local terms energy: -157.884173 where: bonds (distance) C4'-P energy: -23.379 bonds (distance) P-C4' energy: -28.428 flat angles C4'-P-C4' energy: -32.111 flat angles P-C4'-P energy: -24.382 tors. eta vs tors. theta energy: -49.585 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: 4 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -559.468019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.468019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.925632 (E_RNA) where: Base-Base interactions energy: -416.387 where: short stacking energy: -152.714 Base-Backbone interact. energy: -0.001 local terms energy: -143.537421 where: bonds (distance) C4'-P energy: -23.197 bonds (distance) P-C4' energy: -19.529 flat angles C4'-P-C4' energy: -28.199 flat angles P-C4'-P energy: -23.067 tors. eta vs tors. theta energy: -49.545 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: 8, replica: 8 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -514.600642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.600642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.314690 (E_RNA) where: Base-Base interactions energy: -374.999 where: short stacking energy: -134.167 Base-Backbone interact. energy: -0.418 local terms energy: -139.897972 where: bonds (distance) C4'-P energy: -22.410 bonds (distance) P-C4' energy: -30.441 flat angles C4'-P-C4' energy: -29.082 flat angles P-C4'-P energy: -20.357 tors. eta vs tors. theta energy: -37.608 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -483.982325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.982325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.892005 (E_RNA) where: Base-Base interactions energy: -358.019 where: short stacking energy: -125.422 Base-Backbone interact. energy: 0.089 local terms energy: -126.962497 where: bonds (distance) C4'-P energy: -26.037 bonds (distance) P-C4' energy: -14.493 flat angles C4'-P-C4' energy: -31.019 flat angles P-C4'-P energy: -19.701 tors. eta vs tors. theta energy: -35.712 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: 10, replica: 1 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -460.759927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.759927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.921341 (E_RNA) where: Base-Base interactions energy: -346.843 where: short stacking energy: -128.961 Base-Backbone interact. energy: 3.977 local terms energy: -123.055082 where: bonds (distance) C4'-P energy: -18.166 bonds (distance) P-C4' energy: -20.210 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -18.834 tors. eta vs tors. theta energy: -35.969 Dist. restrs. and SS energy: 5.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -598.815102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.815102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.059274 (E_RNA) where: Base-Base interactions energy: -430.313 where: short stacking energy: -169.281 Base-Backbone interact. energy: -0.001 local terms energy: -168.744954 where: bonds (distance) C4'-P energy: -28.241 bonds (distance) P-C4' energy: -30.950 flat angles C4'-P-C4' energy: -32.190 flat angles P-C4'-P energy: -26.179 tors. eta vs tors. theta energy: -51.185 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -586.460572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.460572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.655695 (E_RNA) where: Base-Base interactions energy: -426.969 where: short stacking energy: -162.084 Base-Backbone interact. energy: -0.002 local terms energy: -162.769793 where: bonds (distance) C4'-P energy: -25.868 bonds (distance) P-C4' energy: -30.888 flat angles C4'-P-C4' energy: -33.761 flat angles P-C4'-P energy: -21.076 tors. eta vs tors. theta energy: -51.177 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.085 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -585.149575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.149575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.395684 (E_RNA) where: Base-Base interactions energy: -424.871 where: short stacking energy: -164.800 Base-Backbone interact. energy: -0.002 local terms energy: -160.522307 where: bonds (distance) C4'-P energy: -28.437 bonds (distance) P-C4' energy: -28.696 flat angles C4'-P-C4' energy: -32.530 flat angles P-C4'-P energy: -19.468 tors. eta vs tors. theta energy: -51.392 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -568.324379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.324379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.832254 (E_RNA) where: Base-Base interactions energy: -409.338 where: short stacking energy: -156.573 Base-Backbone interact. energy: -0.641 local terms energy: -158.853731 where: bonds (distance) C4'-P energy: -26.990 bonds (distance) P-C4' energy: -33.475 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -20.472 tors. eta vs tors. theta energy: -46.928 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: 5, replica: 5 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -566.549561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.549561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.985226 (E_RNA) where: Base-Base interactions energy: -413.787 where: short stacking energy: -154.363 Base-Backbone interact. energy: -0.002 local terms energy: -153.196911 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -30.777 flat angles C4'-P-C4' energy: -26.931 flat angles P-C4'-P energy: -19.214 tors. eta vs tors. theta energy: -51.109 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: 6, replica: 6 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -565.535152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.535152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.698006 (E_RNA) where: Base-Base interactions energy: -403.651 where: short stacking energy: -149.153 Base-Backbone interact. energy: -0.006 local terms energy: -162.041308 where: bonds (distance) C4'-P energy: -27.476 bonds (distance) P-C4' energy: -30.176 flat angles C4'-P-C4' energy: -34.010 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -49.357 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -550.857568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.857568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.215423 (E_RNA) where: Base-Base interactions energy: -396.386 where: short stacking energy: -146.558 Base-Backbone interact. energy: -0.000 local terms energy: -154.828854 where: bonds (distance) C4'-P energy: -22.005 bonds (distance) P-C4' energy: -33.483 flat angles C4'-P-C4' energy: -32.868 flat angles P-C4'-P energy: -19.101 tors. eta vs tors. theta energy: -47.373 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -502.823961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.823961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.623506 (E_RNA) where: Base-Base interactions energy: -365.259 where: short stacking energy: -127.206 Base-Backbone interact. energy: -0.312 local terms energy: -138.052765 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -25.473 flat angles C4'-P-C4' energy: -26.858 flat angles P-C4'-P energy: -22.199 tors. eta vs tors. theta energy: -38.227 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: 7 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -495.808290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.808290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.991831 (E_RNA) where: Base-Base interactions energy: -371.840 where: short stacking energy: -138.104 Base-Backbone interact. energy: -0.635 local terms energy: -126.516999 where: bonds (distance) C4'-P energy: -22.493 bonds (distance) P-C4' energy: -23.206 flat angles C4'-P-C4' energy: -26.128 flat angles P-C4'-P energy: -17.711 tors. eta vs tors. theta energy: -36.980 Dist. restrs. and SS energy: 3.184 (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: 1 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -497.249977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.249977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.435577 (E_RNA) where: Base-Base interactions energy: -369.052 where: short stacking energy: -140.264 Base-Backbone interact. energy: -0.578 local terms energy: -128.806365 where: bonds (distance) C4'-P energy: -22.866 bonds (distance) P-C4' energy: -19.336 flat angles C4'-P-C4' energy: -22.731 flat angles P-C4'-P energy: -18.494 tors. eta vs tors. theta energy: -45.379 Dist. restrs. and SS energy: 1.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -597.528497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.528497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.841400 (E_RNA) where: Base-Base interactions energy: -430.054 where: short stacking energy: -168.151 Base-Backbone interact. energy: -0.004 local terms energy: -168.070598 where: bonds (distance) C4'-P energy: -31.985 bonds (distance) P-C4' energy: -27.259 flat angles C4'-P-C4' energy: -34.519 flat angles P-C4'-P energy: -22.445 tors. eta vs tors. theta energy: -51.862 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -587.603227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.603227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.947635 (E_RNA) where: Base-Base interactions energy: -428.185 where: short stacking energy: -163.250 Base-Backbone interact. energy: -0.004 local terms energy: -159.758634 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -23.310 flat angles C4'-P-C4' energy: -34.491 flat angles P-C4'-P energy: -22.854 tors. eta vs tors. theta energy: -51.747 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: 3, replica: 2 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -582.804847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.804847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.118614 (E_RNA) where: Base-Base interactions energy: -412.585 where: short stacking energy: -160.013 Base-Backbone interact. energy: 0.075 local terms energy: -170.608477 where: bonds (distance) C4'-P energy: -31.985 bonds (distance) P-C4' energy: -31.380 flat angles C4'-P-C4' energy: -33.997 flat angles P-C4'-P energy: -21.858 tors. eta vs tors. theta energy: -51.389 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -568.984462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.984462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.349291 (E_RNA) where: Base-Base interactions energy: -414.862 where: short stacking energy: -159.964 Base-Backbone interact. energy: -0.372 local terms energy: -154.115270 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -28.546 flat angles C4'-P-C4' energy: -31.254 flat angles P-C4'-P energy: -17.034 tors. eta vs tors. theta energy: -50.255 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -565.487232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.487232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.785901 (E_RNA) where: Base-Base interactions energy: -417.438 where: short stacking energy: -152.237 Base-Backbone interact. energy: -0.211 local terms energy: -148.136209 where: bonds (distance) C4'-P energy: -23.789 bonds (distance) P-C4' energy: -31.101 flat angles C4'-P-C4' energy: -27.591 flat angles P-C4'-P energy: -17.876 tors. eta vs tors. theta energy: -47.779 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -559.623626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.623626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.314023 (E_RNA) where: Base-Base interactions energy: -401.320 where: short stacking energy: -155.264 Base-Backbone interact. energy: -0.242 local terms energy: -158.752387 where: bonds (distance) C4'-P energy: -26.931 bonds (distance) P-C4' energy: -23.570 flat angles C4'-P-C4' energy: -31.874 flat angles P-C4'-P energy: -27.313 tors. eta vs tors. theta energy: -49.064 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: 4 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -558.212233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.212233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.378083 (E_RNA) where: Base-Base interactions energy: -412.696 where: short stacking energy: -156.076 Base-Backbone interact. energy: -0.006 local terms energy: -145.676840 where: bonds (distance) C4'-P energy: -20.206 bonds (distance) P-C4' energy: -29.832 flat angles C4'-P-C4' energy: -27.407 flat angles P-C4'-P energy: -19.604 tors. eta vs tors. theta energy: -48.628 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -489.437718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.437718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.988927 (E_RNA) where: Base-Base interactions energy: -373.852 where: short stacking energy: -138.141 Base-Backbone interact. energy: -0.269 local terms energy: -116.867710 where: bonds (distance) C4'-P energy: -11.073 bonds (distance) P-C4' energy: -24.186 flat angles C4'-P-C4' energy: -23.769 flat angles P-C4'-P energy: -21.333 tors. eta vs tors. theta energy: -36.507 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: 9, replica: 8 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -469.218721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.218721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.958454 (E_RNA) where: Base-Base interactions energy: -344.612 where: short stacking energy: -118.833 Base-Backbone interact. energy: 1.345 local terms energy: -130.691964 where: bonds (distance) C4'-P energy: -21.714 bonds (distance) P-C4' energy: -30.517 flat angles C4'-P-C4' energy: -29.228 flat angles P-C4'-P energy: -12.852 tors. eta vs tors. theta energy: -36.381 Dist. restrs. and SS energy: 4.740 (S_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: 291 Temperature: 1.350000 Total energy: -539.017540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.017540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.276853 (E_RNA) where: Base-Base interactions energy: -391.404 where: short stacking energy: -151.978 Base-Backbone interact. energy: -0.198 local terms energy: -148.674646 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -22.140 flat angles C4'-P-C4' energy: -32.429 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -48.433 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -588.504541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.504541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.736756 (E_RNA) where: Base-Base interactions energy: -430.649 where: short stacking energy: -159.259 Base-Backbone interact. energy: -0.001 local terms energy: -158.086427 where: bonds (distance) C4'-P energy: -25.896 bonds (distance) P-C4' energy: -25.970 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -25.088 tors. eta vs tors. theta energy: -50.125 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -584.065316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.065316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.521802 (E_RNA) where: Base-Base interactions energy: -430.620 where: short stacking energy: -164.447 Base-Backbone interact. energy: -0.004 local terms energy: -153.897358 where: bonds (distance) C4'-P energy: -26.805 bonds (distance) P-C4' energy: -20.559 flat angles C4'-P-C4' energy: -33.806 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -48.232 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -585.656092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.656092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.759358 (E_RNA) where: Base-Base interactions energy: -422.987 where: short stacking energy: -160.797 Base-Backbone interact. energy: -0.157 local terms energy: -163.199947 where: bonds (distance) C4'-P energy: -27.211 bonds (distance) P-C4' energy: -29.680 flat angles C4'-P-C4' energy: -31.523 flat angles P-C4'-P energy: -25.136 tors. eta vs tors. theta energy: -49.651 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.585 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -571.111199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.111199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.542937 (E_RNA) where: Base-Base interactions energy: -418.715 where: short stacking energy: -160.580 Base-Backbone interact. energy: -0.288 local terms energy: -152.540085 where: bonds (distance) C4'-P energy: -20.406 bonds (distance) P-C4' energy: -27.874 flat angles C4'-P-C4' energy: -29.807 flat angles P-C4'-P energy: -25.036 tors. eta vs tors. theta energy: -49.417 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: 6 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -559.920685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.920685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.016266 (E_RNA) where: Base-Base interactions energy: -408.406 where: short stacking energy: -151.489 Base-Backbone interact. energy: 0.047 local terms energy: -151.657563 where: bonds (distance) C4'-P energy: -28.306 bonds (distance) P-C4' energy: -28.248 flat angles C4'-P-C4' energy: -24.712 flat angles P-C4'-P energy: -22.319 tors. eta vs tors. theta energy: -48.073 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -567.731629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.731629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.153226 (E_RNA) where: Base-Base interactions energy: -411.005 where: short stacking energy: -155.556 Base-Backbone interact. energy: -0.005 local terms energy: -157.143208 where: bonds (distance) C4'-P energy: -17.324 bonds (distance) P-C4' energy: -32.424 flat angles C4'-P-C4' energy: -33.477 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -50.911 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: 4 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -553.871902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.871902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.020904 (E_RNA) where: Base-Base interactions energy: -407.474 where: short stacking energy: -159.943 Base-Backbone interact. energy: -0.007 local terms energy: -146.539482 where: bonds (distance) C4'-P energy: -23.066 bonds (distance) P-C4' energy: -26.670 flat angles C4'-P-C4' energy: -28.073 flat angles P-C4'-P energy: -19.139 tors. eta vs tors. theta energy: -49.592 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: 8, replica: 7 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -481.530544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.530544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.218500 (E_RNA) where: Base-Base interactions energy: -363.251 where: short stacking energy: -131.170 Base-Backbone interact. energy: -0.191 local terms energy: -122.776766 where: bonds (distance) C4'-P energy: -19.449 bonds (distance) P-C4' energy: -20.923 flat angles C4'-P-C4' energy: -27.052 flat angles P-C4'-P energy: -16.996 tors. eta vs tors. theta energy: -38.357 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: 9, replica: 1 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -549.953408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.953408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.367070 (E_RNA) where: Base-Base interactions energy: -407.234 where: short stacking energy: -162.477 Base-Backbone interact. energy: -0.575 local terms energy: -142.557713 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -26.642 flat angles C4'-P-C4' energy: -23.934 flat angles P-C4'-P energy: -15.620 tors. eta vs tors. theta energy: -51.066 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -461.628351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.628351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.929947 (E_RNA) where: Base-Base interactions energy: -343.148 where: short stacking energy: -126.818 Base-Backbone interact. energy: -0.355 local terms energy: -122.427093 where: bonds (distance) C4'-P energy: -20.692 bonds (distance) P-C4' energy: -17.977 flat angles C4'-P-C4' energy: -27.803 flat angles P-C4'-P energy: -21.355 tors. eta vs tors. theta energy: -34.600 Dist. restrs. and SS energy: 4.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -601.231021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.231021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.706987 (E_RNA) where: Base-Base interactions energy: -431.844 where: short stacking energy: -168.376 Base-Backbone interact. energy: -0.008 local terms energy: -169.855480 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -32.263 flat angles C4'-P-C4' energy: -28.887 flat angles P-C4'-P energy: -29.325 tors. eta vs tors. theta energy: -52.433 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -596.669867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.669867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.031088 (E_RNA) where: Base-Base interactions energy: -422.692 where: short stacking energy: -165.428 Base-Backbone interact. energy: -0.009 local terms energy: -174.329769 where: bonds (distance) C4'-P energy: -29.522 bonds (distance) P-C4' energy: -31.457 flat angles C4'-P-C4' energy: -35.645 flat angles P-C4'-P energy: -25.185 tors. eta vs tors. theta energy: -52.520 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -585.751665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.751665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.859547 (E_RNA) where: Base-Base interactions energy: -418.719 where: short stacking energy: -159.391 Base-Backbone interact. energy: -0.001 local terms energy: -167.139154 where: bonds (distance) C4'-P energy: -30.445 bonds (distance) P-C4' energy: -28.677 flat angles C4'-P-C4' energy: -35.084 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: -49.550 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -572.148351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.148351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.678784 (E_RNA) where: Base-Base interactions energy: -420.565 where: short stacking energy: -155.833 Base-Backbone interact. energy: -0.002 local terms energy: -152.111272 where: bonds (distance) C4'-P energy: -29.577 bonds (distance) P-C4' energy: -22.292 flat angles C4'-P-C4' energy: -25.768 flat angles P-C4'-P energy: -27.410 tors. eta vs tors. theta energy: -47.065 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: 5, replica: 10 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -563.495676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.495676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.647149 (E_RNA) where: Base-Base interactions energy: -412.769 where: short stacking energy: -159.236 Base-Backbone interact. energy: -0.050 local terms energy: -150.827333 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -26.883 flat angles C4'-P-C4' energy: -26.571 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -49.921 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -568.810091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.810091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.131131 (E_RNA) where: Base-Base interactions energy: -412.190 where: short stacking energy: -160.356 Base-Backbone interact. energy: -0.000 local terms energy: -156.940856 where: bonds (distance) C4'-P energy: -28.589 bonds (distance) P-C4' energy: -27.865 flat angles C4'-P-C4' energy: -26.635 flat angles P-C4'-P energy: -22.391 tors. eta vs tors. theta energy: -51.460 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -546.475036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.475036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.041547 (E_RNA) where: Base-Base interactions energy: -395.800 where: short stacking energy: -150.191 Base-Backbone interact. energy: -0.281 local terms energy: -150.961391 where: bonds (distance) C4'-P energy: -26.772 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -31.612 flat angles P-C4'-P energy: -19.354 tors. eta vs tors. theta energy: -49.051 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -550.259122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.259122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.653858 (E_RNA) where: Base-Base interactions energy: -398.958 where: short stacking energy: -150.637 Base-Backbone interact. energy: -0.001 local terms energy: -151.695315 where: bonds (distance) C4'-P energy: -29.224 bonds (distance) P-C4' energy: -29.113 flat angles C4'-P-C4' energy: -25.993 flat angles P-C4'-P energy: -19.172 tors. eta vs tors. theta energy: -48.193 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -489.789550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.789550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.335140 (E_RNA) where: Base-Base interactions energy: -357.059 where: short stacking energy: -133.149 Base-Backbone interact. energy: -0.066 local terms energy: -135.210482 where: bonds (distance) C4'-P energy: -16.203 bonds (distance) P-C4' energy: -30.165 flat angles C4'-P-C4' energy: -30.647 flat angles P-C4'-P energy: -24.598 tors. eta vs tors. theta energy: -33.598 Dist. restrs. and SS energy: 2.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -470.721957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.721957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.756390 (E_RNA) where: Base-Base interactions energy: -351.375 where: short stacking energy: -124.205 Base-Backbone interact. energy: -0.655 local terms energy: -120.726334 where: bonds (distance) C4'-P energy: -17.866 bonds (distance) P-C4' energy: -22.902 flat angles C4'-P-C4' energy: -23.657 flat angles P-C4'-P energy: -20.772 tors. eta vs tors. theta energy: -35.530 Dist. restrs. and SS energy: 2.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -592.462332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.462332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.654813 (E_RNA) where: Base-Base interactions energy: -425.290 where: short stacking energy: -164.876 Base-Backbone interact. energy: -0.001 local terms energy: -167.363999 where: bonds (distance) C4'-P energy: -28.376 bonds (distance) P-C4' energy: -31.939 flat angles C4'-P-C4' energy: -33.448 flat angles P-C4'-P energy: -24.254 tors. eta vs tors. theta energy: -49.347 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: 2 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -595.184852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.184852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.622355 (E_RNA) where: Base-Base interactions energy: -421.688 where: short stacking energy: -161.892 Base-Backbone interact. energy: -0.000 local terms energy: -173.934202 where: bonds (distance) C4'-P energy: -29.636 bonds (distance) P-C4' energy: -31.418 flat angles C4'-P-C4' energy: -34.441 flat angles P-C4'-P energy: -26.598 tors. eta vs tors. theta energy: -51.841 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -581.010637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.010637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.208671 (E_RNA) where: Base-Base interactions energy: -421.167 where: short stacking energy: -162.304 Base-Backbone interact. energy: -0.123 local terms energy: -159.919209 where: bonds (distance) C4'-P energy: -29.551 bonds (distance) P-C4' energy: -23.468 flat angles C4'-P-C4' energy: -29.636 flat angles P-C4'-P energy: -25.884 tors. eta vs tors. theta energy: -51.380 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -581.910631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.910631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.127061 (E_RNA) where: Base-Base interactions energy: -418.741 where: short stacking energy: -155.195 Base-Backbone interact. energy: -0.042 local terms energy: -163.344398 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -31.709 flat angles C4'-P-C4' energy: -31.289 flat angles P-C4'-P energy: -24.329 tors. eta vs tors. theta energy: -48.465 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -570.218650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.218650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.664526 (E_RNA) where: Base-Base interactions energy: -414.585 where: short stacking energy: -161.260 Base-Backbone interact. energy: -0.239 local terms energy: -155.840216 where: bonds (distance) C4'-P energy: -26.668 bonds (distance) P-C4' energy: -25.567 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -25.170 tors. eta vs tors. theta energy: -48.987 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -565.757326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.757326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.952616 (E_RNA) where: Base-Base interactions energy: -414.261 where: short stacking energy: -155.468 Base-Backbone interact. energy: -0.012 local terms energy: -151.680362 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -29.623 flat angles C4'-P-C4' energy: -24.086 flat angles P-C4'-P energy: -22.615 tors. eta vs tors. theta energy: -51.233 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -550.492406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.492406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.403074 (E_RNA) where: Base-Base interactions energy: -394.026 where: short stacking energy: -154.015 Base-Backbone interact. energy: -0.010 local terms energy: -157.366709 where: bonds (distance) C4'-P energy: -28.295 bonds (distance) P-C4' energy: -30.648 flat angles C4'-P-C4' energy: -29.920 flat angles P-C4'-P energy: -20.382 tors. eta vs tors. theta energy: -48.121 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -558.363852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.363852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.747904 (E_RNA) where: Base-Base interactions energy: -409.107 where: short stacking energy: -150.306 Base-Backbone interact. energy: -0.001 local terms energy: -149.639500 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -22.527 flat angles C4'-P-C4' energy: -30.110 flat angles P-C4'-P energy: -19.810 tors. eta vs tors. theta energy: -48.940 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -498.307340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.307340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.462104 (E_RNA) where: Base-Base interactions energy: -368.914 where: short stacking energy: -132.371 Base-Backbone interact. energy: 0.425 local terms energy: -131.973080 where: bonds (distance) C4'-P energy: -22.572 bonds (distance) P-C4' energy: -21.225 flat angles C4'-P-C4' energy: -26.757 flat angles P-C4'-P energy: -20.579 tors. eta vs tors. theta energy: -40.839 Dist. restrs. and SS energy: 2.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -466.923281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.923281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.240199 (E_RNA) where: Base-Base interactions energy: -353.813 where: short stacking energy: -129.314 Base-Backbone interact. energy: -0.524 local terms energy: -115.902623 where: bonds (distance) C4'-P energy: -24.725 bonds (distance) P-C4' energy: -21.303 flat angles C4'-P-C4' energy: -20.837 flat angles P-C4'-P energy: -8.137 tors. eta vs tors. theta energy: -40.900 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: 3 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -589.024747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.024747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.231114 (E_RNA) where: Base-Base interactions energy: -429.451 where: short stacking energy: -168.003 Base-Backbone interact. energy: -0.000 local terms energy: -159.779382 where: bonds (distance) C4'-P energy: -28.078 bonds (distance) P-C4' energy: -24.078 flat angles C4'-P-C4' energy: -31.668 flat angles P-C4'-P energy: -24.763 tors. eta vs tors. theta energy: -51.194 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -592.535844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.535844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.651939 (E_RNA) where: Base-Base interactions energy: -426.331 where: short stacking energy: -166.709 Base-Backbone interact. energy: -0.000 local terms energy: -166.320147 where: bonds (distance) C4'-P energy: -33.870 bonds (distance) P-C4' energy: -24.096 flat angles C4'-P-C4' energy: -33.802 flat angles P-C4'-P energy: -25.890 tors. eta vs tors. theta energy: -48.662 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: 2 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -590.488532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.488532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.827503 (E_RNA) where: Base-Base interactions energy: -426.404 where: short stacking energy: -166.346 Base-Backbone interact. energy: -0.000 local terms energy: -164.422949 where: bonds (distance) C4'-P energy: -27.099 bonds (distance) P-C4' energy: -29.546 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -24.614 tors. eta vs tors. theta energy: -50.987 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -579.433983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.433983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.618903 (E_RNA) where: Base-Base interactions energy: -421.342 where: short stacking energy: -158.135 Base-Backbone interact. energy: -0.241 local terms energy: -158.035859 where: bonds (distance) C4'-P energy: -26.067 bonds (distance) P-C4' energy: -26.818 flat angles C4'-P-C4' energy: -35.198 flat angles P-C4'-P energy: -19.976 tors. eta vs tors. theta energy: -49.976 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -575.465635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.465635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.148162 (E_RNA) where: Base-Base interactions energy: -413.787 where: short stacking energy: -153.889 Base-Backbone interact. energy: -0.000 local terms energy: -162.361143 where: bonds (distance) C4'-P energy: -27.807 bonds (distance) P-C4' energy: -28.833 flat angles C4'-P-C4' energy: -31.488 flat angles P-C4'-P energy: -23.480 tors. eta vs tors. theta energy: -50.754 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: 6, replica: 10 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -554.368691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.368691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.872982 (E_RNA) where: Base-Base interactions energy: -414.503 where: short stacking energy: -159.140 Base-Backbone interact. energy: -0.001 local terms energy: -140.368764 where: bonds (distance) C4'-P energy: -19.408 bonds (distance) P-C4' energy: -23.766 flat angles C4'-P-C4' energy: -26.023 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: -47.982 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -559.821120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.821120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.641868 (E_RNA) where: Base-Base interactions energy: -417.637 where: short stacking energy: -161.343 Base-Backbone interact. energy: -0.011 local terms energy: -142.994535 where: bonds (distance) C4'-P energy: -17.784 bonds (distance) P-C4' energy: -28.036 flat angles C4'-P-C4' energy: -29.008 flat angles P-C4'-P energy: -18.702 tors. eta vs tors. theta energy: -49.465 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -553.772565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.772565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.298127 (E_RNA) where: Base-Base interactions energy: -394.414 where: short stacking energy: -151.237 Base-Backbone interact. energy: -0.002 local terms energy: -159.882842 where: bonds (distance) C4'-P energy: -26.488 bonds (distance) P-C4' energy: -30.621 flat angles C4'-P-C4' energy: -30.167 flat angles P-C4'-P energy: -22.537 tors. eta vs tors. theta energy: -50.069 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -485.774905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.774905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.137098 (E_RNA) where: Base-Base interactions energy: -352.882 where: short stacking energy: -126.031 Base-Backbone interact. energy: -1.429 local terms energy: -135.826208 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -21.678 flat angles C4'-P-C4' energy: -25.633 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -38.776 Dist. restrs. and SS energy: 4.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -468.919061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.919061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.618344 (E_RNA) where: Base-Base interactions energy: -352.889 where: short stacking energy: -122.514 Base-Backbone interact. energy: -0.387 local terms energy: -124.977162 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -14.589 flat angles C4'-P-C4' energy: -27.760 flat angles P-C4'-P energy: -20.388 tors. eta vs tors. theta energy: -35.769 Dist. restrs. and SS energy: 8.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.635 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -598.503297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.503297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.909898 (E_RNA) where: Base-Base interactions energy: -435.580 where: short stacking energy: -173.780 Base-Backbone interact. energy: -0.001 local terms energy: -163.328368 where: bonds (distance) C4'-P energy: -27.076 bonds (distance) P-C4' energy: -29.167 flat angles C4'-P-C4' energy: -31.589 flat angles P-C4'-P energy: -25.979 tors. eta vs tors. theta energy: -49.518 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -585.594749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.594749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.673791 (E_RNA) where: Base-Base interactions energy: -430.934 where: short stacking energy: -165.540 Base-Backbone interact. energy: -0.001 local terms energy: -154.738130 where: bonds (distance) C4'-P energy: -22.138 bonds (distance) P-C4' energy: -31.672 flat angles C4'-P-C4' energy: -32.717 flat angles P-C4'-P energy: -17.020 tors. eta vs tors. theta energy: -51.192 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -586.669088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.669088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.953311 (E_RNA) where: Base-Base interactions energy: -427.285 where: short stacking energy: -161.920 Base-Backbone interact. energy: -0.291 local terms energy: -159.377753 where: bonds (distance) C4'-P energy: -26.324 bonds (distance) P-C4' energy: -29.371 flat angles C4'-P-C4' energy: -31.827 flat angles P-C4'-P energy: -20.369 tors. eta vs tors. theta energy: -51.486 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: 2 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -577.446472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.446472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.657406 (E_RNA) where: Base-Base interactions energy: -424.200 where: short stacking energy: -162.497 Base-Backbone interact. energy: -0.004 local terms energy: -154.048159 where: bonds (distance) C4'-P energy: -23.174 bonds (distance) P-C4' energy: -28.412 flat angles C4'-P-C4' energy: -32.912 flat angles P-C4'-P energy: -19.673 tors. eta vs tors. theta energy: -49.877 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.595 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -567.829649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.829649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.358224 (E_RNA) where: Base-Base interactions energy: -415.914 where: short stacking energy: -164.480 Base-Backbone interact. energy: -0.003 local terms energy: -152.441041 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -21.509 flat angles C4'-P-C4' energy: -32.776 flat angles P-C4'-P energy: -23.532 tors. eta vs tors. theta energy: -50.836 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -554.313865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.313865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.774463 (E_RNA) where: Base-Base interactions energy: -404.815 where: short stacking energy: -156.153 Base-Backbone interact. energy: -0.001 local terms energy: -149.958665 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -22.872 flat angles C4'-P-C4' energy: -32.066 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -47.854 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -560.173301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.173301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.495989 (E_RNA) where: Base-Base interactions energy: -405.293 where: short stacking energy: -152.989 Base-Backbone interact. energy: -0.291 local terms energy: -154.912302 where: bonds (distance) C4'-P energy: -27.932 bonds (distance) P-C4' energy: -24.252 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -22.420 tors. eta vs tors. theta energy: -48.252 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: 1 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -555.595316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.595316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.030137 (E_RNA) where: Base-Base interactions energy: -403.660 where: short stacking energy: -152.486 Base-Backbone interact. energy: -0.136 local terms energy: -152.233291 where: bonds (distance) C4'-P energy: -25.466 bonds (distance) P-C4' energy: -24.212 flat angles C4'-P-C4' energy: -29.948 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: -50.775 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: 9, replica: 8 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -475.079380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.079380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.458116 (E_RNA) where: Base-Base interactions energy: -351.032 where: short stacking energy: -129.185 Base-Backbone interact. energy: -0.571 local terms energy: -127.007326 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -17.072 flat angles C4'-P-C4' energy: -29.142 flat angles P-C4'-P energy: -15.290 tors. eta vs tors. theta energy: -38.785 Dist. restrs. and SS energy: 3.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -462.126316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.126316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.665622 (E_RNA) where: Base-Base interactions energy: -352.918 where: short stacking energy: -129.164 Base-Backbone interact. energy: -0.591 local terms energy: -112.156524 where: bonds (distance) C4'-P energy: -18.811 bonds (distance) P-C4' energy: -24.442 flat angles C4'-P-C4' energy: -22.197 flat angles P-C4'-P energy: -14.175 tors. eta vs tors. theta energy: -32.532 Dist. restrs. and SS energy: 3.539 (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: 9 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -590.559815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.559815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.856340 (E_RNA) where: Base-Base interactions energy: -435.632 where: short stacking energy: -168.534 Base-Backbone interact. energy: -0.001 local terms energy: -155.223304 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -28.391 flat angles C4'-P-C4' energy: -31.049 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: -48.730 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: 6 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -598.735084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.735084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.887074 (E_RNA) where: Base-Base interactions energy: -432.776 where: short stacking energy: -165.874 Base-Backbone interact. energy: -0.001 local terms energy: -166.110933 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -29.713 flat angles C4'-P-C4' energy: -32.575 flat angles P-C4'-P energy: -25.318 tors. eta vs tors. theta energy: -51.526 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -587.182202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.182202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.360266 (E_RNA) where: Base-Base interactions energy: -428.623 where: short stacking energy: -165.809 Base-Backbone interact. energy: -0.629 local terms energy: -158.107811 where: bonds (distance) C4'-P energy: -28.591 bonds (distance) P-C4' energy: -27.050 flat angles C4'-P-C4' energy: -28.657 flat angles P-C4'-P energy: -23.635 tors. eta vs tors. theta energy: -50.175 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: 297 Temperature: 1.050000 Total energy: -571.666706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.666706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.907816 (E_RNA) where: Base-Base interactions energy: -411.480 where: short stacking energy: -160.494 Base-Backbone interact. energy: -0.046 local terms energy: -160.381683 where: bonds (distance) C4'-P energy: -29.779 bonds (distance) P-C4' energy: -25.564 flat angles C4'-P-C4' energy: -32.710 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -48.879 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -563.870323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.870323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.294802 (E_RNA) where: Base-Base interactions energy: -412.404 where: short stacking energy: -161.265 Base-Backbone interact. energy: -0.018 local terms energy: -152.509893 where: bonds (distance) C4'-P energy: -30.611 bonds (distance) P-C4' energy: -23.410 flat angles C4'-P-C4' energy: -27.849 flat angles P-C4'-P energy: -20.273 tors. eta vs tors. theta energy: -50.366 Dist. restrs. and SS energy: 0.424 (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: 5 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -559.113049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.113049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.266206 (E_RNA) where: Base-Base interactions energy: -416.249 where: short stacking energy: -157.126 Base-Backbone interact. energy: -0.002 local terms energy: -143.015041 where: bonds (distance) C4'-P energy: -23.663 bonds (distance) P-C4' energy: -23.111 flat angles C4'-P-C4' energy: -29.150 flat angles P-C4'-P energy: -19.135 tors. eta vs tors. theta energy: -47.955 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: 4 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -554.286141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.286141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.119275 (E_RNA) where: Base-Base interactions energy: -410.691 where: short stacking energy: -156.145 Base-Backbone interact. energy: -0.045 local terms energy: -144.382514 where: bonds (distance) C4'-P energy: -29.480 bonds (distance) P-C4' energy: -24.607 flat angles C4'-P-C4' energy: -21.907 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -45.531 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: 8, replica: 1 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -541.153391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.153391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.568706 (E_RNA) where: Base-Base interactions energy: -398.813 where: short stacking energy: -153.264 Base-Backbone interact. energy: -0.014 local terms energy: -142.741871 where: bonds (distance) C4'-P energy: -27.066 bonds (distance) P-C4' energy: -23.011 flat angles C4'-P-C4' energy: -26.371 flat angles P-C4'-P energy: -18.843 tors. eta vs tors. theta energy: -47.450 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -481.535023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.535023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.706700 (E_RNA) where: Base-Base interactions energy: -363.992 where: short stacking energy: -133.598 Base-Backbone interact. energy: -0.935 local terms energy: -121.780082 where: bonds (distance) C4'-P energy: -21.801 bonds (distance) P-C4' energy: -13.665 flat angles C4'-P-C4' energy: -30.309 flat angles P-C4'-P energy: -17.403 tors. eta vs tors. theta energy: -38.602 Dist. restrs. and SS energy: 5.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -486.618239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.618239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.277947 (E_RNA) where: Base-Base interactions energy: -353.587 where: short stacking energy: -124.298 Base-Backbone interact. energy: -0.627 local terms energy: -135.064558 where: bonds (distance) C4'-P energy: -17.656 bonds (distance) P-C4' energy: -28.419 flat angles C4'-P-C4' energy: -27.871 flat angles P-C4'-P energy: -20.689 tors. eta vs tors. theta energy: -40.428 Dist. restrs. and SS energy: 2.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -592.766914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.766914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.149546 (E_RNA) where: Base-Base interactions energy: -433.857 where: short stacking energy: -163.666 Base-Backbone interact. energy: -0.001 local terms energy: -159.291485 where: bonds (distance) C4'-P energy: -30.775 bonds (distance) P-C4' energy: -21.538 flat angles C4'-P-C4' energy: -33.158 flat angles P-C4'-P energy: -25.124 tors. eta vs tors. theta energy: -48.696 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: 6 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -586.607182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.607182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.752933 (E_RNA) where: Base-Base interactions energy: -425.596 where: short stacking energy: -161.902 Base-Backbone interact. energy: -0.000 local terms energy: -161.156137 where: bonds (distance) C4'-P energy: -26.203 bonds (distance) P-C4' energy: -30.402 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: -48.310 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -576.905399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.905399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.286063 (E_RNA) where: Base-Base interactions energy: -420.633 where: short stacking energy: -162.371 Base-Backbone interact. energy: -0.042 local terms energy: -156.611764 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -28.184 flat angles C4'-P-C4' energy: -30.824 flat angles P-C4'-P energy: -23.415 tors. eta vs tors. theta energy: -50.741 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: 10 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -575.405175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.405175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.882735 (E_RNA) where: Base-Base interactions energy: -424.571 where: short stacking energy: -161.108 Base-Backbone interact. energy: -0.159 local terms energy: -151.152651 where: bonds (distance) C4'-P energy: -22.400 bonds (distance) P-C4' energy: -30.054 flat angles C4'-P-C4' energy: -29.820 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: -48.412 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -557.457953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.457953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.790603 (E_RNA) where: Base-Base interactions energy: -407.870 where: short stacking energy: -151.949 Base-Backbone interact. energy: -0.022 local terms energy: -149.898173 where: bonds (distance) C4'-P energy: -25.729 bonds (distance) P-C4' energy: -20.967 flat angles C4'-P-C4' energy: -31.429 flat angles P-C4'-P energy: -22.628 tors. eta vs tors. theta energy: -49.146 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: 6, replica: 2 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -557.123197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.123197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.523840 (E_RNA) where: Base-Base interactions energy: -402.314 where: short stacking energy: -154.800 Base-Backbone interact. energy: -0.212 local terms energy: -154.998358 where: bonds (distance) C4'-P energy: -23.836 bonds (distance) P-C4' energy: -23.598 flat angles C4'-P-C4' energy: -32.319 flat angles P-C4'-P energy: -24.551 tors. eta vs tors. theta energy: -50.695 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -548.984624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.984624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.240669 (E_RNA) where: Base-Base interactions energy: -397.219 where: short stacking energy: -150.484 Base-Backbone interact. energy: -0.000 local terms energy: -152.288278 where: bonds (distance) C4'-P energy: -23.656 bonds (distance) P-C4' energy: -27.840 flat angles C4'-P-C4' energy: -29.213 flat angles P-C4'-P energy: -23.212 tors. eta vs tors. theta energy: -48.367 Dist. restrs. and SS energy: 0.256 (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: 4 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -536.694478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.694478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.132068 (E_RNA) where: Base-Base interactions energy: -403.442 where: short stacking energy: -150.029 Base-Backbone interact. energy: -0.223 local terms energy: -133.864833 where: bonds (distance) C4'-P energy: -12.879 bonds (distance) P-C4' energy: -20.987 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -20.393 tors. eta vs tors. theta energy: -49.458 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -484.930968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.930968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.427691 (E_RNA) where: Base-Base interactions energy: -364.238 where: short stacking energy: -132.660 Base-Backbone interact. energy: 3.679 local terms energy: -127.867937 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -24.318 flat angles C4'-P-C4' energy: -25.721 flat angles P-C4'-P energy: -16.709 tors. eta vs tors. theta energy: -36.616 Dist. restrs. and SS energy: 3.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -444.647025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.647025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.491425 (E_RNA) where: Base-Base interactions energy: -346.786 where: short stacking energy: -119.707 Base-Backbone interact. energy: 3.632 local terms energy: -104.337090 where: bonds (distance) C4'-P energy: -17.608 bonds (distance) P-C4' energy: -13.161 flat angles C4'-P-C4' energy: -23.200 flat angles P-C4'-P energy: -14.652 tors. eta vs tors. theta energy: -35.717 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: 1, replica: 9 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -598.133043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.133043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.457864 (E_RNA) where: Base-Base interactions energy: -427.936 where: short stacking energy: -161.220 Base-Backbone interact. energy: -0.000 local terms energy: -170.521554 where: bonds (distance) C4'-P energy: -29.627 bonds (distance) P-C4' energy: -31.812 flat angles C4'-P-C4' energy: -35.698 flat angles P-C4'-P energy: -23.413 tors. eta vs tors. theta energy: -49.971 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -596.188730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.188730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.487531 (E_RNA) where: Base-Base interactions energy: -423.467 where: short stacking energy: -163.741 Base-Backbone interact. energy: -0.002 local terms energy: -173.018176 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -33.863 flat angles C4'-P-C4' energy: -35.790 flat angles P-C4'-P energy: -26.069 tors. eta vs tors. theta energy: -52.043 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -582.441025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.441025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.479904 (E_RNA) where: Base-Base interactions energy: -421.444 where: short stacking energy: -164.374 Base-Backbone interact. energy: -0.002 local terms energy: -161.034192 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -25.046 flat angles C4'-P-C4' energy: -31.589 flat angles P-C4'-P energy: -27.389 tors. eta vs tors. theta energy: -51.607 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: 4, replica: 10 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -570.019288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.019288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.624145 (E_RNA) where: Base-Base interactions energy: -418.693 where: short stacking energy: -167.624 Base-Backbone interact. energy: -0.001 local terms energy: -151.930362 where: bonds (distance) C4'-P energy: -21.063 bonds (distance) P-C4' energy: -31.423 flat angles C4'-P-C4' energy: -27.029 flat angles P-C4'-P energy: -25.750 tors. eta vs tors. theta energy: -46.665 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -556.947489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.947489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.128602 (E_RNA) where: Base-Base interactions energy: -410.391 where: short stacking energy: -155.489 Base-Backbone interact. energy: -0.006 local terms energy: -146.731024 where: bonds (distance) C4'-P energy: -21.234 bonds (distance) P-C4' energy: -26.496 flat angles C4'-P-C4' energy: -30.416 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -46.085 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: 1 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -555.800435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.800435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.143728 (E_RNA) where: Base-Base interactions energy: -410.248 where: short stacking energy: -154.605 Base-Backbone interact. energy: -0.242 local terms energy: -145.654371 where: bonds (distance) C4'-P energy: -19.700 bonds (distance) P-C4' energy: -25.219 flat angles C4'-P-C4' energy: -29.714 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -49.524 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -558.196459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.196459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.949326 (E_RNA) where: Base-Base interactions energy: -404.735 where: short stacking energy: -156.252 Base-Backbone interact. energy: -0.009 local terms energy: -154.205242 where: bonds (distance) C4'-P energy: -29.677 bonds (distance) P-C4' energy: -27.193 flat angles C4'-P-C4' energy: -27.563 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -48.871 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: 8, replica: 4 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -542.226992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.226992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.423702 (E_RNA) where: Base-Base interactions energy: -410.007 where: short stacking energy: -151.090 Base-Backbone interact. energy: 0.735 local terms energy: -133.151322 where: bonds (distance) C4'-P energy: -21.619 bonds (distance) P-C4' energy: -23.664 flat angles C4'-P-C4' energy: -26.521 flat angles P-C4'-P energy: -15.191 tors. eta vs tors. theta energy: -46.156 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -473.243575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.243575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.039522 (E_RNA) where: Base-Base interactions energy: -351.428 where: short stacking energy: -128.132 Base-Backbone interact. energy: -1.149 local terms energy: -122.462281 where: bonds (distance) C4'-P energy: -18.519 bonds (distance) P-C4' energy: -24.098 flat angles C4'-P-C4' energy: -23.337 flat angles P-C4'-P energy: -18.628 tors. eta vs tors. theta energy: -37.881 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: 7 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -475.506924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.506924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.245012 (E_RNA) where: Base-Base interactions energy: -376.637 where: short stacking energy: -133.710 Base-Backbone interact. energy: -0.930 local terms energy: -103.677895 where: bonds (distance) C4'-P energy: -18.680 bonds (distance) P-C4' energy: -11.661 flat angles C4'-P-C4' energy: -22.134 flat angles P-C4'-P energy: -13.925 tors. eta vs tors. theta energy: -37.278 Dist. restrs. and SS energy: 5.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -593.289868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.289868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.689844 (E_RNA) where: Base-Base interactions energy: -427.182 where: short stacking energy: -170.584 Base-Backbone interact. energy: -0.001 local terms energy: -166.507684 where: bonds (distance) C4'-P energy: -26.919 bonds (distance) P-C4' energy: -29.139 flat angles C4'-P-C4' energy: -31.139 flat angles P-C4'-P energy: -28.669 tors. eta vs tors. theta energy: -50.641 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -592.533652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.533652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.953776 (E_RNA) where: Base-Base interactions energy: -436.949 where: short stacking energy: -169.282 Base-Backbone interact. energy: -0.000 local terms energy: -156.004743 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -24.344 flat angles C4'-P-C4' energy: -29.727 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -50.999 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: 10 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -583.939673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.939673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.181920 (E_RNA) where: Base-Base interactions energy: -419.897 where: short stacking energy: -159.359 Base-Backbone interact. energy: -0.002 local terms energy: -164.282511 where: bonds (distance) C4'-P energy: -32.490 bonds (distance) P-C4' energy: -22.555 flat angles C4'-P-C4' energy: -33.408 flat angles P-C4'-P energy: -23.704 tors. eta vs tors. theta energy: -52.126 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: 6 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -579.146985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.146985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.185643 (E_RNA) where: Base-Base interactions energy: -415.106 where: short stacking energy: -156.510 Base-Backbone interact. energy: -0.001 local terms energy: -164.078688 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -26.352 flat angles C4'-P-C4' energy: -32.511 flat angles P-C4'-P energy: -27.078 tors. eta vs tors. theta energy: -50.554 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -570.114032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.114032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.512789 (E_RNA) where: Base-Base interactions energy: -420.992 where: short stacking energy: -162.175 Base-Backbone interact. energy: -0.460 local terms energy: -149.797317 where: bonds (distance) C4'-P energy: -20.609 bonds (distance) P-C4' energy: -29.588 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -18.962 tors. eta vs tors. theta energy: -48.961 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.736 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -568.871723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.871723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.380547 (E_RNA) where: Base-Base interactions energy: -410.666 where: short stacking energy: -153.663 Base-Backbone interact. energy: -0.046 local terms energy: -158.669301 where: bonds (distance) C4'-P energy: -24.787 bonds (distance) P-C4' energy: -26.663 flat angles C4'-P-C4' energy: -31.653 flat angles P-C4'-P energy: -24.572 tors. eta vs tors. theta energy: -50.994 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: 2 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -549.985325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.985325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.516222 (E_RNA) where: Base-Base interactions energy: -413.490 where: short stacking energy: -158.927 Base-Backbone interact. energy: -0.001 local terms energy: -137.025339 where: bonds (distance) C4'-P energy: -18.147 bonds (distance) P-C4' energy: -18.323 flat angles C4'-P-C4' energy: -33.366 flat angles P-C4'-P energy: -18.768 tors. eta vs tors. theta energy: -48.421 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -524.114315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.114315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.908460 (E_RNA) where: Base-Base interactions energy: -387.397 where: short stacking energy: -150.732 Base-Backbone interact. energy: -0.003 local terms energy: -137.508554 where: bonds (distance) C4'-P energy: -15.643 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -26.164 flat angles P-C4'-P energy: -20.907 tors. eta vs tors. theta energy: -46.617 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -494.249754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.249754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.907841 (E_RNA) where: Base-Base interactions energy: -370.933 where: short stacking energy: -135.757 Base-Backbone interact. energy: -0.020 local terms energy: -123.954851 where: bonds (distance) C4'-P energy: -22.051 bonds (distance) P-C4' energy: -29.285 flat angles C4'-P-C4' energy: -25.332 flat angles P-C4'-P energy: -7.022 tors. eta vs tors. theta energy: -40.265 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -453.975012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.975012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.642436 (E_RNA) where: Base-Base interactions energy: -341.151 where: short stacking energy: -129.674 Base-Backbone interact. energy: -0.698 local terms energy: -115.793938 where: bonds (distance) C4'-P energy: -12.834 bonds (distance) P-C4' energy: -21.294 flat angles C4'-P-C4' energy: -29.676 flat angles P-C4'-P energy: -14.983 tors. eta vs tors. theta energy: -37.007 Dist. restrs. and SS energy: 3.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -596.005473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.005473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.341595 (E_RNA) where: Base-Base interactions energy: -433.198 where: short stacking energy: -166.669 Base-Backbone interact. energy: -0.041 local terms energy: -163.102318 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -27.749 flat angles C4'-P-C4' energy: -35.052 flat angles P-C4'-P energy: -26.180 tors. eta vs tors. theta energy: -49.940 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: 2, replica: 10 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -587.540568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.540568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.566984 (E_RNA) where: Base-Base interactions energy: -423.909 where: short stacking energy: -160.929 Base-Backbone interact. energy: -0.124 local terms energy: -163.534001 where: bonds (distance) C4'-P energy: -28.098 bonds (distance) P-C4' energy: -31.814 flat angles C4'-P-C4' energy: -30.742 flat angles P-C4'-P energy: -24.657 tors. eta vs tors. theta energy: -48.224 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: 3 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -582.316555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.316555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.617640 (E_RNA) where: Base-Base interactions energy: -427.513 where: short stacking energy: -164.978 Base-Backbone interact. energy: -0.001 local terms energy: -155.103472 where: bonds (distance) C4'-P energy: -22.980 bonds (distance) P-C4' energy: -26.578 flat angles C4'-P-C4' energy: -31.452 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: -49.666 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: 4, replica: 1 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -572.459781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.459781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.713845 (E_RNA) where: Base-Base interactions energy: -417.063 where: short stacking energy: -158.047 Base-Backbone interact. energy: -0.044 local terms energy: -156.869185 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -32.292 flat angles C4'-P-C4' energy: -31.021 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -48.455 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.263 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -560.142246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.142246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.459101 (E_RNA) where: Base-Base interactions energy: -404.430 where: short stacking energy: -153.762 Base-Backbone interact. energy: -0.003 local terms energy: -156.025271 where: bonds (distance) C4'-P energy: -28.953 bonds (distance) P-C4' energy: -28.298 flat angles C4'-P-C4' energy: -29.013 flat angles P-C4'-P energy: -21.548 tors. eta vs tors. theta energy: -48.212 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: 2 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -565.501901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.501901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.806336 (E_RNA) where: Base-Base interactions energy: -416.912 where: short stacking energy: -157.901 Base-Backbone interact. energy: -0.288 local terms energy: -148.606766 where: bonds (distance) C4'-P energy: -20.440 bonds (distance) P-C4' energy: -29.163 flat angles C4'-P-C4' energy: -29.049 flat angles P-C4'-P energy: -19.392 tors. eta vs tors. theta energy: -50.563 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -556.911799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.911799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.436849 (E_RNA) where: Base-Base interactions energy: -411.593 where: short stacking energy: -158.597 Base-Backbone interact. energy: -0.020 local terms energy: -145.823097 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -26.091 flat angles C4'-P-C4' energy: -28.454 flat angles P-C4'-P energy: -17.422 tors. eta vs tors. theta energy: -48.432 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -514.947382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.947382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.424314 (E_RNA) where: Base-Base interactions energy: -383.328 where: short stacking energy: -145.398 Base-Backbone interact. energy: -0.067 local terms energy: -132.029174 where: bonds (distance) C4'-P energy: -21.334 bonds (distance) P-C4' energy: -22.693 flat angles C4'-P-C4' energy: -24.521 flat angles P-C4'-P energy: -21.740 tors. eta vs tors. theta energy: -41.741 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -474.123529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.123529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.703950 (E_RNA) where: Base-Base interactions energy: -348.607 where: short stacking energy: -128.368 Base-Backbone interact. energy: 0.517 local terms energy: -129.613979 where: bonds (distance) C4'-P energy: -25.194 bonds (distance) P-C4' energy: -24.141 flat angles C4'-P-C4' energy: -24.274 flat angles P-C4'-P energy: -18.601 tors. eta vs tors. theta energy: -37.404 Dist. restrs. and SS energy: 3.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -481.151844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.151844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.860941 (E_RNA) where: Base-Base interactions energy: -354.095 where: short stacking energy: -128.622 Base-Backbone interact. energy: 0.048 local terms energy: -131.814071 where: bonds (distance) C4'-P energy: -20.254 bonds (distance) P-C4' energy: -29.042 flat angles C4'-P-C4' energy: -31.437 flat angles P-C4'-P energy: -14.098 tors. eta vs tors. theta energy: -36.982 Dist. restrs. and SS energy: 4.709 (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: 9 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -593.315671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.315671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.762329 (E_RNA) where: Base-Base interactions energy: -434.163 where: short stacking energy: -166.232 Base-Backbone interact. energy: -0.000 local terms energy: -159.598701 where: bonds (distance) C4'-P energy: -27.053 bonds (distance) P-C4' energy: -23.034 flat angles C4'-P-C4' energy: -34.527 flat angles P-C4'-P energy: -24.340 tors. eta vs tors. theta energy: -50.645 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: 10 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -588.381769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.381769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.800530 (E_RNA) where: Base-Base interactions energy: -425.453 where: short stacking energy: -164.602 Base-Backbone interact. energy: -0.001 local terms energy: -163.346898 where: bonds (distance) C4'-P energy: -28.519 bonds (distance) P-C4' energy: -22.717 flat angles C4'-P-C4' energy: -34.354 flat angles P-C4'-P energy: -26.157 tors. eta vs tors. theta energy: -51.600 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -587.057090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.057090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.159237 (E_RNA) where: Base-Base interactions energy: -428.486 where: short stacking energy: -162.563 Base-Backbone interact. energy: -0.006 local terms energy: -158.921818 where: bonds (distance) C4'-P energy: -21.738 bonds (distance) P-C4' energy: -29.288 flat angles C4'-P-C4' energy: -31.670 flat angles P-C4'-P energy: -24.207 tors. eta vs tors. theta energy: -52.019 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -575.843745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.843745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.184978 (E_RNA) where: Base-Base interactions energy: -409.199 where: short stacking energy: -157.122 Base-Backbone interact. energy: -0.001 local terms energy: -166.985918 where: bonds (distance) C4'-P energy: -30.317 bonds (distance) P-C4' energy: -30.403 flat angles C4'-P-C4' energy: -34.307 flat angles P-C4'-P energy: -23.821 tors. eta vs tors. theta energy: -48.138 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -577.938780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.938780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.124104 (E_RNA) where: Base-Base interactions energy: -422.940 where: short stacking energy: -167.016 Base-Backbone interact. energy: -0.173 local terms energy: -157.603979 where: bonds (distance) C4'-P energy: -22.079 bonds (distance) P-C4' energy: -30.423 flat angles C4'-P-C4' energy: -33.301 flat angles P-C4'-P energy: -19.172 tors. eta vs tors. theta energy: -52.628 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.592 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -558.258070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.258070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.456077 (E_RNA) where: Base-Base interactions energy: -411.280 where: short stacking energy: -154.569 Base-Backbone interact. energy: -0.002 local terms energy: -147.173349 where: bonds (distance) C4'-P energy: -24.946 bonds (distance) P-C4' energy: -25.756 flat angles C4'-P-C4' energy: -32.151 flat angles P-C4'-P energy: -17.042 tors. eta vs tors. theta energy: -47.278 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: 4 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -546.560515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.560515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.358839 (E_RNA) where: Base-Base interactions energy: -410.251 where: short stacking energy: -155.670 Base-Backbone interact. energy: -0.019 local terms energy: -137.088778 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -16.486 flat angles C4'-P-C4' energy: -27.466 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -47.895 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -547.241801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.241801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.892503 (E_RNA) where: Base-Base interactions energy: -404.252 where: short stacking energy: -158.507 Base-Backbone interact. energy: -0.008 local terms energy: -143.632579 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -17.918 flat angles C4'-P-C4' energy: -29.035 flat angles P-C4'-P energy: -24.086 tors. eta vs tors. theta energy: -48.624 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -486.328636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.328636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.651055 (E_RNA) where: Base-Base interactions energy: -368.370 where: short stacking energy: -132.538 Base-Backbone interact. energy: -1.266 local terms energy: -119.014488 where: bonds (distance) C4'-P energy: -10.108 bonds (distance) P-C4' energy: -20.591 flat angles C4'-P-C4' energy: -30.363 flat angles P-C4'-P energy: -18.651 tors. eta vs tors. theta energy: -39.302 Dist. restrs. and SS energy: 2.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -467.252769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.252769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.392618 (E_RNA) where: Base-Base interactions energy: -345.338 where: short stacking energy: -121.146 Base-Backbone interact. energy: -0.010 local terms energy: -124.045129 where: bonds (distance) C4'-P energy: -20.169 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -25.347 flat angles P-C4'-P energy: -16.527 tors. eta vs tors. theta energy: -34.842 Dist. restrs. and SS energy: 2.140 (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: 9 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -594.094256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.094256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.173406 (E_RNA) where: Base-Base interactions energy: -421.997 where: short stacking energy: -163.599 Base-Backbone interact. energy: -0.002 local terms energy: -172.174671 where: bonds (distance) C4'-P energy: -32.295 bonds (distance) P-C4' energy: -28.968 flat angles C4'-P-C4' energy: -33.589 flat angles P-C4'-P energy: -27.299 tors. eta vs tors. theta energy: -50.023 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: 1 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -587.968570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.968570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.322773 (E_RNA) where: Base-Base interactions energy: -418.708 where: short stacking energy: -162.017 Base-Backbone interact. energy: -0.002 local terms energy: -169.612859 where: bonds (distance) C4'-P energy: -25.466 bonds (distance) P-C4' energy: -33.560 flat angles C4'-P-C4' energy: -33.254 flat angles P-C4'-P energy: -26.997 tors. eta vs tors. theta energy: -50.335 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -574.450174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.450174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.581520 (E_RNA) where: Base-Base interactions energy: -417.413 where: short stacking energy: -159.833 Base-Backbone interact. energy: -0.042 local terms energy: -157.126597 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -34.592 flat angles P-C4'-P energy: -25.765 tors. eta vs tors. theta energy: -50.844 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -577.784873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.784873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.191377 (E_RNA) where: Base-Base interactions energy: -425.363 where: short stacking energy: -161.796 Base-Backbone interact. energy: -0.003 local terms energy: -152.825665 where: bonds (distance) C4'-P energy: -16.986 bonds (distance) P-C4' energy: -31.776 flat angles C4'-P-C4' energy: -34.075 flat angles P-C4'-P energy: -19.797 tors. eta vs tors. theta energy: -50.193 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -568.232330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.232330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.065886 (E_RNA) where: Base-Base interactions energy: -416.940 where: short stacking energy: -163.740 Base-Backbone interact. energy: -0.002 local terms energy: -152.124351 where: bonds (distance) C4'-P energy: -20.568 bonds (distance) P-C4' energy: -24.563 flat angles C4'-P-C4' energy: -34.183 flat angles P-C4'-P energy: -21.147 tors. eta vs tors. theta energy: -51.664 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -558.648637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.648637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.038522 (E_RNA) where: Base-Base interactions energy: -406.038 where: short stacking energy: -155.222 Base-Backbone interact. energy: -0.174 local terms energy: -152.826607 where: bonds (distance) C4'-P energy: -22.517 bonds (distance) P-C4' energy: -26.169 flat angles C4'-P-C4' energy: -28.434 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -50.765 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -539.686079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.686079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.599347 (E_RNA) where: Base-Base interactions energy: -390.123 where: short stacking energy: -152.429 Base-Backbone interact. energy: -0.608 local terms energy: -152.902867 where: bonds (distance) C4'-P energy: -26.470 bonds (distance) P-C4' energy: -30.933 flat angles C4'-P-C4' energy: -29.019 flat angles P-C4'-P energy: -19.494 tors. eta vs tors. theta energy: -46.987 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.035 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -549.659780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.659780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.175138 (E_RNA) where: Base-Base interactions energy: -407.947 where: short stacking energy: -152.007 Base-Backbone interact. energy: -0.001 local terms energy: -142.227398 where: bonds (distance) C4'-P energy: -20.918 bonds (distance) P-C4' energy: -28.220 flat angles C4'-P-C4' energy: -23.749 flat angles P-C4'-P energy: -21.079 tors. eta vs tors. theta energy: -48.261 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -500.851440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.851440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.929077 (E_RNA) where: Base-Base interactions energy: -376.232 where: short stacking energy: -136.261 Base-Backbone interact. energy: 1.368 local terms energy: -128.065246 where: bonds (distance) C4'-P energy: -18.609 bonds (distance) P-C4' energy: -32.458 flat angles C4'-P-C4' energy: -25.789 flat angles P-C4'-P energy: -14.832 tors. eta vs tors. theta energy: -36.378 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: 8 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -472.468818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.468818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.468259 (E_RNA) where: Base-Base interactions energy: -357.573 where: short stacking energy: -136.540 Base-Backbone interact. energy: -0.099 local terms energy: -117.796194 where: bonds (distance) C4'-P energy: -13.332 bonds (distance) P-C4' energy: -22.414 flat angles C4'-P-C4' energy: -24.148 flat angles P-C4'-P energy: -19.206 tors. eta vs tors. theta energy: -38.697 Dist. restrs. and SS energy: 2.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -594.070287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.070287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.701759 (E_RNA) where: Base-Base interactions energy: -428.773 where: short stacking energy: -170.471 Base-Backbone interact. energy: -0.003 local terms energy: -165.925921 where: bonds (distance) C4'-P energy: -27.772 bonds (distance) P-C4' energy: -28.906 flat angles C4'-P-C4' energy: -32.503 flat angles P-C4'-P energy: -25.665 tors. eta vs tors. theta energy: -51.080 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: 2, replica: 1 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -582.452201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.452201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.667948 (E_RNA) where: Base-Base interactions energy: -419.679 where: short stacking energy: -158.530 Base-Backbone interact. energy: -0.001 local terms energy: -162.988127 where: bonds (distance) C4'-P energy: -30.371 bonds (distance) P-C4' energy: -29.015 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -23.259 tors. eta vs tors. theta energy: -49.504 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -577.191553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.191553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.606289 (E_RNA) where: Base-Base interactions energy: -425.648 where: short stacking energy: -164.388 Base-Backbone interact. energy: -0.001 local terms energy: -151.957759 where: bonds (distance) C4'-P energy: -23.091 bonds (distance) P-C4' energy: -27.790 flat angles C4'-P-C4' energy: -25.416 flat angles P-C4'-P energy: -25.633 tors. eta vs tors. theta energy: -50.027 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -575.075622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.075622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.737853 (E_RNA) where: Base-Base interactions energy: -423.042 where: short stacking energy: -166.521 Base-Backbone interact. energy: -0.004 local terms energy: -152.692147 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -20.028 flat angles C4'-P-C4' energy: -33.540 flat angles P-C4'-P energy: -24.926 tors. eta vs tors. theta energy: -49.830 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: 5, replica: 6 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -566.682291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.682291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.448018 (E_RNA) where: Base-Base interactions energy: -404.708 where: short stacking energy: -152.814 Base-Backbone interact. energy: -0.001 local terms energy: -162.738538 where: bonds (distance) C4'-P energy: -28.133 bonds (distance) P-C4' energy: -26.499 flat angles C4'-P-C4' energy: -33.028 flat angles P-C4'-P energy: -25.726 tors. eta vs tors. theta energy: -49.352 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -562.892393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.892393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.163809 (E_RNA) where: Base-Base interactions energy: -408.894 where: short stacking energy: -154.804 Base-Backbone interact. energy: -0.005 local terms energy: -154.263880 where: bonds (distance) C4'-P energy: -27.342 bonds (distance) P-C4' energy: -27.217 flat angles C4'-P-C4' energy: -27.714 flat angles P-C4'-P energy: -19.458 tors. eta vs tors. theta energy: -52.533 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: 4 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -544.411873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.411873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.078677 (E_RNA) where: Base-Base interactions energy: -398.742 where: short stacking energy: -152.461 Base-Backbone interact. energy: 1.656 local terms energy: -148.403734 where: bonds (distance) C4'-P energy: -26.337 bonds (distance) P-C4' energy: -28.790 flat angles C4'-P-C4' energy: -26.444 flat angles P-C4'-P energy: -19.287 tors. eta vs tors. theta energy: -47.546 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.411 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -550.141793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.141793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.244974 (E_RNA) where: Base-Base interactions energy: -406.976 where: short stacking energy: -153.957 Base-Backbone interact. energy: -0.291 local terms energy: -142.978223 where: bonds (distance) C4'-P energy: -22.446 bonds (distance) P-C4' energy: -19.670 flat angles C4'-P-C4' energy: -31.009 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -46.893 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -486.838032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.838032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.619368 (E_RNA) where: Base-Base interactions energy: -352.975 where: short stacking energy: -129.495 Base-Backbone interact. energy: 2.012 local terms energy: -136.655865 where: bonds (distance) C4'-P energy: -24.721 bonds (distance) P-C4' energy: -17.602 flat angles C4'-P-C4' energy: -33.363 flat angles P-C4'-P energy: -21.809 tors. eta vs tors. theta energy: -39.161 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -464.380547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.380547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.541795 (E_RNA) where: Base-Base interactions energy: -354.871 where: short stacking energy: -131.906 Base-Backbone interact. energy: -0.703 local terms energy: -113.967195 where: bonds (distance) C4'-P energy: -11.856 bonds (distance) P-C4' energy: -22.732 flat angles C4'-P-C4' energy: -24.883 flat angles P-C4'-P energy: -17.150 tors. eta vs tors. theta energy: -37.346 Dist. restrs. and SS energy: 5.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -596.023199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.023199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.475685 (E_RNA) where: Base-Base interactions energy: -434.073 where: short stacking energy: -170.367 Base-Backbone interact. energy: -0.001 local terms energy: -162.401559 where: bonds (distance) C4'-P energy: -28.359 bonds (distance) P-C4' energy: -26.767 flat angles C4'-P-C4' energy: -34.646 flat angles P-C4'-P energy: -21.386 tors. eta vs tors. theta energy: -51.244 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -590.612917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.612917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.189333 (E_RNA) where: Base-Base interactions energy: -421.794 where: short stacking energy: -163.114 Base-Backbone interact. energy: -0.280 local terms energy: -169.115150 where: bonds (distance) C4'-P energy: -28.140 bonds (distance) P-C4' energy: -30.589 flat angles C4'-P-C4' energy: -36.402 flat angles P-C4'-P energy: -25.345 tors. eta vs tors. theta energy: -48.639 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: 3, replica: 3 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -580.023574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.023574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.202593 (E_RNA) where: Base-Base interactions energy: -418.576 where: short stacking energy: -165.944 Base-Backbone interact. energy: -0.001 local terms energy: -164.064839 where: bonds (distance) C4'-P energy: -28.314 bonds (distance) P-C4' energy: -28.493 flat angles C4'-P-C4' energy: -31.833 flat angles P-C4'-P energy: -25.434 tors. eta vs tors. theta energy: -49.991 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.440 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -574.069590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.069590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.300389 (E_RNA) where: Base-Base interactions energy: -416.201 where: short stacking energy: -156.360 Base-Backbone interact. energy: -0.156 local terms energy: -157.943363 where: bonds (distance) C4'-P energy: -20.990 bonds (distance) P-C4' energy: -32.068 flat angles C4'-P-C4' energy: -29.512 flat angles P-C4'-P energy: -23.728 tors. eta vs tors. theta energy: -51.646 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -566.046148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.046148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.196943 (E_RNA) where: Base-Base interactions energy: -420.242 where: short stacking energy: -159.132 Base-Backbone interact. energy: -0.002 local terms energy: -145.953377 where: bonds (distance) C4'-P energy: -28.810 bonds (distance) P-C4' energy: -16.897 flat angles C4'-P-C4' energy: -30.831 flat angles P-C4'-P energy: -20.045 tors. eta vs tors. theta energy: -49.371 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -559.477255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.477255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.905180 (E_RNA) where: Base-Base interactions energy: -412.344 where: short stacking energy: -159.833 Base-Backbone interact. energy: -0.337 local terms energy: -148.553160 where: bonds (distance) C4'-P energy: -21.751 bonds (distance) P-C4' energy: -25.133 flat angles C4'-P-C4' energy: -32.242 flat angles P-C4'-P energy: -19.120 tors. eta vs tors. theta energy: -50.306 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.329 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -547.866273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.866273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.160723 (E_RNA) where: Base-Base interactions energy: -407.433 where: short stacking energy: -155.713 Base-Backbone interact. energy: -0.001 local terms energy: -140.726883 where: bonds (distance) C4'-P energy: -26.808 bonds (distance) P-C4' energy: -23.246 flat angles C4'-P-C4' energy: -26.718 flat angles P-C4'-P energy: -18.249 tors. eta vs tors. theta energy: -45.706 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -546.353482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.353482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.633265 (E_RNA) where: Base-Base interactions energy: -401.959 where: short stacking energy: -152.292 Base-Backbone interact. energy: -0.011 local terms energy: -144.972902 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -19.473 flat angles C4'-P-C4' energy: -31.098 flat angles P-C4'-P energy: -22.269 tors. eta vs tors. theta energy: -48.582 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -483.371510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.371510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.755628 (E_RNA) where: Base-Base interactions energy: -357.183 where: short stacking energy: -126.549 Base-Backbone interact. energy: -1.604 local terms energy: -125.968928 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -23.387 flat angles C4'-P-C4' energy: -24.880 flat angles P-C4'-P energy: -17.339 tors. eta vs tors. theta energy: -36.566 Dist. restrs. and SS energy: 1.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -477.660760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.660760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.566644 (E_RNA) where: Base-Base interactions energy: -352.351 where: short stacking energy: -125.519 Base-Backbone interact. energy: -1.201 local terms energy: -129.015082 where: bonds (distance) C4'-P energy: -20.134 bonds (distance) P-C4' energy: -23.640 flat angles C4'-P-C4' energy: -23.385 flat angles P-C4'-P energy: -22.604 tors. eta vs tors. theta energy: -39.252 Dist. restrs. and SS energy: 4.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -588.686757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.686757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.816198 (E_RNA) where: Base-Base interactions energy: -434.639 where: short stacking energy: -167.938 Base-Backbone interact. energy: -0.001 local terms energy: -154.176062 where: bonds (distance) C4'-P energy: -21.747 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: -51.867 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -586.467007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.467007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.921763 (E_RNA) where: Base-Base interactions energy: -425.501 where: short stacking energy: -164.858 Base-Backbone interact. energy: -0.001 local terms energy: -161.420238 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -28.317 flat angles C4'-P-C4' energy: -31.891 flat angles P-C4'-P energy: -24.993 tors. eta vs tors. theta energy: -51.059 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -581.078823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.078823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.414043 (E_RNA) where: Base-Base interactions energy: -420.254 where: short stacking energy: -154.463 Base-Backbone interact. energy: -0.289 local terms energy: -160.871673 where: bonds (distance) C4'-P energy: -34.650 bonds (distance) P-C4' energy: -25.732 flat angles C4'-P-C4' energy: -27.535 flat angles P-C4'-P energy: -24.392 tors. eta vs tors. theta energy: -48.562 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -574.590120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.590120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.798774 (E_RNA) where: Base-Base interactions energy: -412.743 where: short stacking energy: -161.805 Base-Backbone interact. energy: -0.000 local terms energy: -163.802190 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -28.021 flat angles C4'-P-C4' energy: -33.301 flat angles P-C4'-P energy: -27.718 tors. eta vs tors. theta energy: -49.546 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.746 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -570.317935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.317935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.810970 (E_RNA) where: Base-Base interactions energy: -417.639 where: short stacking energy: -164.854 Base-Backbone interact. energy: -0.011 local terms energy: -155.768392 where: bonds (distance) C4'-P energy: -28.815 bonds (distance) P-C4' energy: -27.413 flat angles C4'-P-C4' energy: -29.989 flat angles P-C4'-P energy: -19.330 tors. eta vs tors. theta energy: -50.220 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.607 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -558.477772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.477772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.874330 (E_RNA) where: Base-Base interactions energy: -408.667 where: short stacking energy: -154.987 Base-Backbone interact. energy: -0.042 local terms energy: -150.165518 where: bonds (distance) C4'-P energy: -25.927 bonds (distance) P-C4' energy: -29.982 flat angles C4'-P-C4' energy: -25.860 flat angles P-C4'-P energy: -23.195 tors. eta vs tors. theta energy: -45.202 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -556.565250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.565250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.933533 (E_RNA) where: Base-Base interactions energy: -404.809 where: short stacking energy: -160.015 Base-Backbone interact. energy: -0.164 local terms energy: -153.436395 where: bonds (distance) C4'-P energy: -32.146 bonds (distance) P-C4' energy: -25.162 flat angles C4'-P-C4' energy: -29.551 flat angles P-C4'-P energy: -18.603 tors. eta vs tors. theta energy: -47.974 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.476 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -542.092522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.092522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.788618 (E_RNA) where: Base-Base interactions energy: -402.033 where: short stacking energy: -155.500 Base-Backbone interact. energy: -0.016 local terms energy: -140.739618 where: bonds (distance) C4'-P energy: -20.238 bonds (distance) P-C4' energy: -26.998 flat angles C4'-P-C4' energy: -29.709 flat angles P-C4'-P energy: -15.205 tors. eta vs tors. theta energy: -48.591 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: 9, replica: 8 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -487.872882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.872882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.406455 (E_RNA) where: Base-Base interactions energy: -362.424 where: short stacking energy: -129.984 Base-Backbone interact. energy: -0.048 local terms energy: -129.934936 where: bonds (distance) C4'-P energy: -22.210 bonds (distance) P-C4' energy: -25.083 flat angles C4'-P-C4' energy: -29.744 flat angles P-C4'-P energy: -16.744 tors. eta vs tors. theta energy: -36.154 Dist. restrs. and SS energy: 4.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -486.191424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.191424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.322932 (E_RNA) where: Base-Base interactions energy: -377.544 where: short stacking energy: -138.728 Base-Backbone interact. energy: 1.784 local terms energy: -116.562781 where: bonds (distance) C4'-P energy: -13.454 bonds (distance) P-C4' energy: -24.351 flat angles C4'-P-C4' energy: -26.458 flat angles P-C4'-P energy: -14.731 tors. eta vs tors. theta energy: -37.568 Dist. restrs. and SS energy: 6.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -598.270298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.270298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.459328 (E_RNA) where: Base-Base interactions energy: -431.806 where: short stacking energy: -164.136 Base-Backbone interact. energy: 0.068 local terms energy: -166.720727 where: bonds (distance) C4'-P energy: -24.179 bonds (distance) P-C4' energy: -30.626 flat angles C4'-P-C4' energy: -33.373 flat angles P-C4'-P energy: -27.442 tors. eta vs tors. theta energy: -51.101 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -590.948324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.948324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.107043 (E_RNA) where: Base-Base interactions energy: -424.994 where: short stacking energy: -164.530 Base-Backbone interact. energy: -0.001 local terms energy: -166.112567 where: bonds (distance) C4'-P energy: -29.397 bonds (distance) P-C4' energy: -25.645 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -26.966 tors. eta vs tors. theta energy: -51.757 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: 6 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -585.247019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.247019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.518747 (E_RNA) where: Base-Base interactions energy: -424.386 where: short stacking energy: -161.706 Base-Backbone interact. energy: -0.001 local terms energy: -161.131623 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -32.520 flat angles C4'-P-C4' energy: -31.329 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -50.697 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: 307 Temperature: 1.050000 Total energy: -568.734379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.734379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.826603 (E_RNA) where: Base-Base interactions energy: -424.164 where: short stacking energy: -162.116 Base-Backbone interact. energy: -0.167 local terms energy: -148.356840 where: bonds (distance) C4'-P energy: -24.306 bonds (distance) P-C4' energy: -22.326 flat angles C4'-P-C4' energy: -27.118 flat angles P-C4'-P energy: -25.400 tors. eta vs tors. theta energy: -49.207 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.862 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -567.760828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.760828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.129387 (E_RNA) where: Base-Base interactions energy: -418.593 where: short stacking energy: -158.196 Base-Backbone interact. energy: -0.000 local terms energy: -154.630662 where: bonds (distance) C4'-P energy: -24.176 bonds (distance) P-C4' energy: -29.630 flat angles C4'-P-C4' energy: -29.399 flat angles P-C4'-P energy: -20.920 tors. eta vs tors. theta energy: -50.506 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.095 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -550.344062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.344062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.977582 (E_RNA) where: Base-Base interactions energy: -406.423 where: short stacking energy: -157.149 Base-Backbone interact. energy: -0.008 local terms energy: -144.546364 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -30.367 flat angles P-C4'-P energy: -20.178 tors. eta vs tors. theta energy: -45.996 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: 10 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -548.708704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.708704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.044412 (E_RNA) where: Base-Base interactions energy: -408.243 where: short stacking energy: -155.724 Base-Backbone interact. energy: -0.053 local terms energy: -140.792979 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -16.617 flat angles C4'-P-C4' energy: -32.411 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -48.599 Dist. restrs. and SS energy: 0.336 (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: 2 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -544.731422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.731422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.696597 (E_RNA) where: Base-Base interactions energy: -412.036 where: short stacking energy: -159.808 Base-Backbone interact. energy: -0.010 local terms energy: -133.650221 where: bonds (distance) C4'-P energy: -15.949 bonds (distance) P-C4' energy: -20.949 flat angles C4'-P-C4' energy: -28.658 flat angles P-C4'-P energy: -21.160 tors. eta vs tors. theta energy: -46.934 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -490.789633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.789633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.787920 (E_RNA) where: Base-Base interactions energy: -361.586 where: short stacking energy: -140.152 Base-Backbone interact. energy: 0.530 local terms energy: -133.731497 where: bonds (distance) C4'-P energy: -22.266 bonds (distance) P-C4' energy: -22.638 flat angles C4'-P-C4' energy: -29.758 flat angles P-C4'-P energy: -20.283 tors. eta vs tors. theta energy: -38.788 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: 7 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -476.915970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.915970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.975700 (E_RNA) where: Base-Base interactions energy: -358.032 where: short stacking energy: -130.944 Base-Backbone interact. energy: -0.565 local terms energy: -120.378955 where: bonds (distance) C4'-P energy: -24.435 bonds (distance) P-C4' energy: -19.591 flat angles C4'-P-C4' energy: -23.955 flat angles P-C4'-P energy: -13.855 tors. eta vs tors. theta energy: -38.543 Dist. restrs. and SS energy: 2.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -588.783072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.783072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.072395 (E_RNA) where: Base-Base interactions energy: -436.689 where: short stacking energy: -167.209 Base-Backbone interact. energy: -0.001 local terms energy: -152.382171 where: bonds (distance) C4'-P energy: -21.529 bonds (distance) P-C4' energy: -25.259 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -23.863 tors. eta vs tors. theta energy: -50.576 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -593.676203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.676203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.886858 (E_RNA) where: Base-Base interactions energy: -430.565 where: short stacking energy: -168.030 Base-Backbone interact. energy: -0.041 local terms energy: -163.281417 where: bonds (distance) C4'-P energy: -21.619 bonds (distance) P-C4' energy: -31.805 flat angles C4'-P-C4' energy: -32.655 flat angles P-C4'-P energy: -25.317 tors. eta vs tors. theta energy: -51.886 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -581.366230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.366230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.615839 (E_RNA) where: Base-Base interactions energy: -430.610 where: short stacking energy: -163.858 Base-Backbone interact. energy: -0.125 local terms energy: -150.880580 where: bonds (distance) C4'-P energy: -15.498 bonds (distance) P-C4' energy: -28.972 flat angles C4'-P-C4' energy: -31.429 flat angles P-C4'-P energy: -25.102 tors. eta vs tors. theta energy: -49.878 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -567.351095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.351095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.028626 (E_RNA) where: Base-Base interactions energy: -417.247 where: short stacking energy: -158.888 Base-Backbone interact. energy: -0.009 local terms energy: -151.718315 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -27.345 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -48.784 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.946 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -568.646762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.646762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.950772 (E_RNA) where: Base-Base interactions energy: -419.758 where: short stacking energy: -158.878 Base-Backbone interact. energy: -0.001 local terms energy: -149.921846 where: bonds (distance) C4'-P energy: -25.298 bonds (distance) P-C4' energy: -25.702 flat angles C4'-P-C4' energy: -26.545 flat angles P-C4'-P energy: -22.619 tors. eta vs tors. theta energy: -49.759 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.731 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -556.882465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.882465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.135128 (E_RNA) where: Base-Base interactions energy: -406.991 where: short stacking energy: -154.722 Base-Backbone interact. energy: -0.127 local terms energy: -150.016944 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -28.207 flat angles C4'-P-C4' energy: -29.833 flat angles P-C4'-P energy: -19.050 tors. eta vs tors. theta energy: -48.341 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -544.564846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.564846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.005274 (E_RNA) where: Base-Base interactions energy: -395.830 where: short stacking energy: -147.021 Base-Backbone interact. energy: -0.014 local terms energy: -149.160943 where: bonds (distance) C4'-P energy: -27.219 bonds (distance) P-C4' energy: -26.730 flat angles C4'-P-C4' energy: -25.969 flat angles P-C4'-P energy: -18.901 tors. eta vs tors. theta energy: -50.342 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: 10 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -550.386814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.386814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.060550 (E_RNA) where: Base-Base interactions energy: -401.697 where: short stacking energy: -149.870 Base-Backbone interact. energy: -0.006 local terms energy: -149.358429 where: bonds (distance) C4'-P energy: -25.147 bonds (distance) P-C4' energy: -23.901 flat angles C4'-P-C4' energy: -25.995 flat angles P-C4'-P energy: -23.784 tors. eta vs tors. theta energy: -50.533 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -501.749050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.749050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.791976 (E_RNA) where: Base-Base interactions energy: -378.824 where: short stacking energy: -146.239 Base-Backbone interact. energy: -0.839 local terms energy: -128.129116 where: bonds (distance) C4'-P energy: -18.089 bonds (distance) P-C4' energy: -18.863 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -19.224 tors. eta vs tors. theta energy: -40.835 Dist. restrs. and SS energy: 6.043 (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: 308 Temperature: 1.350000 Total energy: -461.669591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.669591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.813793 (E_RNA) where: Base-Base interactions energy: -334.442 where: short stacking energy: -120.599 Base-Backbone interact. energy: 0.034 local terms energy: -132.406146 where: bonds (distance) C4'-P energy: -20.853 bonds (distance) P-C4' energy: -27.273 flat angles C4'-P-C4' energy: -23.601 flat angles P-C4'-P energy: -25.688 tors. eta vs tors. theta energy: -34.991 Dist. restrs. and SS energy: 5.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -596.731122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.731122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.869329 (E_RNA) where: Base-Base interactions energy: -436.193 where: short stacking energy: -172.635 Base-Backbone interact. energy: -0.577 local terms energy: -161.498733 where: bonds (distance) C4'-P energy: -24.360 bonds (distance) P-C4' energy: -32.111 flat angles C4'-P-C4' energy: -29.069 flat angles P-C4'-P energy: -26.483 tors. eta vs tors. theta energy: -49.475 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.399 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -591.909194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.909194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.287416 (E_RNA) where: Base-Base interactions energy: -424.728 where: short stacking energy: -163.406 Base-Backbone interact. energy: -0.000 local terms energy: -167.559145 where: bonds (distance) C4'-P energy: -28.656 bonds (distance) P-C4' energy: -30.561 flat angles C4'-P-C4' energy: -33.525 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -51.492 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -588.602141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.602141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.732411 (E_RNA) where: Base-Base interactions energy: -424.269 where: short stacking energy: -164.026 Base-Backbone interact. energy: -0.290 local terms energy: -164.232348 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -27.198 flat angles C4'-P-C4' energy: -34.376 flat angles P-C4'-P energy: -27.800 tors. eta vs tors. theta energy: -50.950 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -570.249792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.249792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.683356 (E_RNA) where: Base-Base interactions energy: -415.058 where: short stacking energy: -159.718 Base-Backbone interact. energy: -0.000 local terms energy: -156.275599 where: bonds (distance) C4'-P energy: -32.335 bonds (distance) P-C4' energy: -19.710 flat angles C4'-P-C4' energy: -36.288 flat angles P-C4'-P energy: -19.352 tors. eta vs tors. theta energy: -48.591 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.650 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -566.827874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.827874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.332487 (E_RNA) where: Base-Base interactions energy: -417.715 where: short stacking energy: -157.989 Base-Backbone interact. energy: -0.006 local terms energy: -149.612266 where: bonds (distance) C4'-P energy: -18.849 bonds (distance) P-C4' energy: -25.296 flat angles C4'-P-C4' energy: -33.291 flat angles P-C4'-P energy: -24.403 tors. eta vs tors. theta energy: -47.774 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: 2 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -558.538691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.538691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.073660 (E_RNA) where: Base-Base interactions energy: -415.247 where: short stacking energy: -159.774 Base-Backbone interact. energy: -0.209 local terms energy: -143.617208 where: bonds (distance) C4'-P energy: -21.773 bonds (distance) P-C4' energy: -20.804 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -19.679 tors. eta vs tors. theta energy: -50.500 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -549.323925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.323925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.579442 (E_RNA) where: Base-Base interactions energy: -404.592 where: short stacking energy: -152.767 Base-Backbone interact. energy: -0.003 local terms energy: -144.984577 where: bonds (distance) C4'-P energy: -22.816 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -25.339 flat angles P-C4'-P energy: -20.283 tors. eta vs tors. theta energy: -50.040 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: 10 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -559.393380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.393380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.888953 (E_RNA) where: Base-Base interactions energy: -411.805 where: short stacking energy: -160.192 Base-Backbone interact. energy: -0.001 local terms energy: -148.083252 where: bonds (distance) C4'-P energy: -19.529 bonds (distance) P-C4' energy: -25.824 flat angles C4'-P-C4' energy: -32.256 flat angles P-C4'-P energy: -19.480 tors. eta vs tors. theta energy: -50.995 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -495.652112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.652112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.343851 (E_RNA) where: Base-Base interactions energy: -366.763 where: short stacking energy: -136.444 Base-Backbone interact. energy: -0.728 local terms energy: -136.852262 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -22.813 flat angles C4'-P-C4' energy: -32.445 flat angles P-C4'-P energy: -15.054 tors. eta vs tors. theta energy: -39.904 Dist. restrs. and SS energy: 8.692 (S_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: 309 Temperature: 1.350000 Total energy: -471.035014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.035014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.681553 (E_RNA) where: Base-Base interactions energy: -364.066 where: short stacking energy: -135.835 Base-Backbone interact. energy: 1.144 local terms energy: -109.760086 where: bonds (distance) C4'-P energy: -22.816 bonds (distance) P-C4' energy: -19.886 flat angles C4'-P-C4' energy: -21.144 flat angles P-C4'-P energy: -10.684 tors. eta vs tors. theta energy: -35.229 Dist. restrs. and SS energy: 1.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -594.186783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.186783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.697057 (E_RNA) where: Base-Base interactions energy: -425.934 where: short stacking energy: -167.435 Base-Backbone interact. energy: -0.589 local terms energy: -168.173830 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -29.664 flat angles C4'-P-C4' energy: -36.415 flat angles P-C4'-P energy: -26.571 tors. eta vs tors. theta energy: -50.946 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: 2, replica: 1 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -590.358801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.358801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.448755 (E_RNA) where: Base-Base interactions energy: -429.197 where: short stacking energy: -167.282 Base-Backbone interact. energy: -0.672 local terms energy: -161.277563 where: bonds (distance) C4'-P energy: -25.297 bonds (distance) P-C4' energy: -30.297 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -25.130 tors. eta vs tors. theta energy: -48.580 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.698 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -583.250032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.250032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.877052 (E_RNA) where: Base-Base interactions energy: -420.899 where: short stacking energy: -164.262 Base-Backbone interact. energy: -0.005 local terms energy: -162.973857 where: bonds (distance) C4'-P energy: -30.889 bonds (distance) P-C4' energy: -31.995 flat angles C4'-P-C4' energy: -25.341 flat angles P-C4'-P energy: -24.476 tors. eta vs tors. theta energy: -50.274 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: 4, replica: 3 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -575.926195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.926195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.207746 (E_RNA) where: Base-Base interactions energy: -411.120 where: short stacking energy: -155.338 Base-Backbone interact. energy: -0.001 local terms energy: -165.096277 where: bonds (distance) C4'-P energy: -30.299 bonds (distance) P-C4' energy: -25.730 flat angles C4'-P-C4' energy: -33.475 flat angles P-C4'-P energy: -26.877 tors. eta vs tors. theta energy: -48.716 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -571.552695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.552695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.698683 (E_RNA) where: Base-Base interactions energy: -424.871 where: short stacking energy: -162.412 Base-Backbone interact. energy: -0.863 local terms energy: -145.964762 where: bonds (distance) C4'-P energy: -30.233 bonds (distance) P-C4' energy: -19.831 flat angles C4'-P-C4' energy: -26.578 flat angles P-C4'-P energy: -19.790 tors. eta vs tors. theta energy: -49.533 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -559.210421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.210421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.895183 (E_RNA) where: Base-Base interactions energy: -407.689 where: short stacking energy: -156.953 Base-Backbone interact. energy: -0.001 local terms energy: -152.205403 where: bonds (distance) C4'-P energy: -18.624 bonds (distance) P-C4' energy: -28.920 flat angles C4'-P-C4' energy: -31.986 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -49.336 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -557.320903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.320903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.606482 (E_RNA) where: Base-Base interactions energy: -401.926 where: short stacking energy: -152.142 Base-Backbone interact. energy: -0.404 local terms energy: -155.276773 where: bonds (distance) C4'-P energy: -19.703 bonds (distance) P-C4' energy: -30.434 flat angles C4'-P-C4' energy: -29.874 flat angles P-C4'-P energy: -24.532 tors. eta vs tors. theta energy: -50.733 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -539.669634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.669634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.144246 (E_RNA) where: Base-Base interactions energy: -403.708 where: short stacking energy: -158.620 Base-Backbone interact. energy: -0.002 local terms energy: -136.433839 where: bonds (distance) C4'-P energy: -12.986 bonds (distance) P-C4' energy: -23.505 flat angles C4'-P-C4' energy: -28.832 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: -48.842 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -479.400883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.400883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.617556 (E_RNA) where: Base-Base interactions energy: -353.530 where: short stacking energy: -131.193 Base-Backbone interact. energy: -0.611 local terms energy: -130.476101 where: bonds (distance) C4'-P energy: -17.260 bonds (distance) P-C4' energy: -26.264 flat angles C4'-P-C4' energy: -27.099 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -37.939 Dist. restrs. and SS energy: 5.217 (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: 8 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -469.487155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.487155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.768923 (E_RNA) where: Base-Base interactions energy: -353.958 where: short stacking energy: -132.685 Base-Backbone interact. energy: -0.019 local terms energy: -117.792534 where: bonds (distance) C4'-P energy: -12.410 bonds (distance) P-C4' energy: -25.388 flat angles C4'-P-C4' energy: -22.381 flat angles P-C4'-P energy: -18.217 tors. eta vs tors. theta energy: -39.397 Dist. restrs. and SS energy: 2.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -599.082704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.082704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.220523 (E_RNA) where: Base-Base interactions energy: -433.649 where: short stacking energy: -169.295 Base-Backbone interact. energy: -0.417 local terms energy: -165.155001 where: bonds (distance) C4'-P energy: -27.167 bonds (distance) P-C4' energy: -23.747 flat angles C4'-P-C4' energy: -36.242 flat angles P-C4'-P energy: -27.337 tors. eta vs tors. theta energy: -50.663 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -583.853085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.853085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.250078 (E_RNA) where: Base-Base interactions energy: -429.235 where: short stacking energy: -165.063 Base-Backbone interact. energy: -0.001 local terms energy: -155.014152 where: bonds (distance) C4'-P energy: -18.631 bonds (distance) P-C4' energy: -31.684 flat angles C4'-P-C4' energy: -31.239 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: -48.955 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -580.358877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.358877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.493310 (E_RNA) where: Base-Base interactions energy: -420.171 where: short stacking energy: -163.314 Base-Backbone interact. energy: -0.000 local terms energy: -161.650994 where: bonds (distance) C4'-P energy: -33.111 bonds (distance) P-C4' energy: -28.189 flat angles C4'-P-C4' energy: -32.007 flat angles P-C4'-P energy: -18.135 tors. eta vs tors. theta energy: -50.209 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.329 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -576.271960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.271960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.784265 (E_RNA) where: Base-Base interactions energy: -422.024 where: short stacking energy: -163.808 Base-Backbone interact. energy: -0.002 local terms energy: -154.758234 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -21.790 flat angles C4'-P-C4' energy: -34.468 flat angles P-C4'-P energy: -23.149 tors. eta vs tors. theta energy: -50.570 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: 2 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -565.249073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.249073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.328519 (E_RNA) where: Base-Base interactions energy: -420.480 where: short stacking energy: -160.569 Base-Backbone interact. energy: -0.004 local terms energy: -144.844030 where: bonds (distance) C4'-P energy: -20.194 bonds (distance) P-C4' energy: -23.810 flat angles C4'-P-C4' energy: -26.331 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -50.006 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -574.810756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.810756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.414955 (E_RNA) where: Base-Base interactions energy: -417.795 where: short stacking energy: -160.881 Base-Backbone interact. energy: -0.002 local terms energy: -157.618097 where: bonds (distance) C4'-P energy: -27.327 bonds (distance) P-C4' energy: -25.047 flat angles C4'-P-C4' energy: -29.536 flat angles P-C4'-P energy: -26.128 tors. eta vs tors. theta energy: -49.580 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -548.424244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.424244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.787763 (E_RNA) where: Base-Base interactions energy: -401.083 where: short stacking energy: -158.028 Base-Backbone interact. energy: 0.329 local terms energy: -148.034310 where: bonds (distance) C4'-P energy: -20.991 bonds (distance) P-C4' energy: -23.947 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -49.225 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -477.819531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.819531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.663709 (E_RNA) where: Base-Base interactions energy: -355.613 where: short stacking energy: -137.376 Base-Backbone interact. energy: 0.242 local terms energy: -125.293319 where: bonds (distance) C4'-P energy: -27.601 bonds (distance) P-C4' energy: -24.010 flat angles C4'-P-C4' energy: -24.564 flat angles P-C4'-P energy: -16.025 tors. eta vs tors. theta energy: -33.094 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: 5 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -529.290972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.290972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.944265 (E_RNA) where: Base-Base interactions energy: -397.247 where: short stacking energy: -151.491 Base-Backbone interact. energy: -0.316 local terms energy: -132.381147 where: bonds (distance) C4'-P energy: -20.829 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -26.997 flat angles P-C4'-P energy: -14.797 tors. eta vs tors. theta energy: -44.955 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -482.377389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.377389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.369317 (E_RNA) where: Base-Base interactions energy: -349.494 where: short stacking energy: -120.227 Base-Backbone interact. energy: -0.164 local terms energy: -133.710694 where: bonds (distance) C4'-P energy: -24.865 bonds (distance) P-C4' energy: -28.044 flat angles C4'-P-C4' energy: -22.768 flat angles P-C4'-P energy: -18.149 tors. eta vs tors. theta energy: -39.884 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: 1, replica: 6 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -591.296615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.296615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.374958 (E_RNA) where: Base-Base interactions energy: -427.145 where: short stacking energy: -161.723 Base-Backbone interact. energy: -0.943 local terms energy: -163.843332 where: bonds (distance) C4'-P energy: -28.419 bonds (distance) P-C4' energy: -26.083 flat angles C4'-P-C4' energy: -32.759 flat angles P-C4'-P energy: -25.904 tors. eta vs tors. theta energy: -50.678 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.555 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -591.184987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.184987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.342082 (E_RNA) where: Base-Base interactions energy: -429.548 where: short stacking energy: -167.172 Base-Backbone interact. energy: -0.001 local terms energy: -161.792800 where: bonds (distance) C4'-P energy: -25.665 bonds (distance) P-C4' energy: -26.361 flat angles C4'-P-C4' energy: -34.894 flat angles P-C4'-P energy: -24.348 tors. eta vs tors. theta energy: -50.525 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -584.919760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.919760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.416512 (E_RNA) where: Base-Base interactions energy: -423.302 where: short stacking energy: -163.324 Base-Backbone interact. energy: -0.289 local terms energy: -162.117141 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -29.645 flat angles C4'-P-C4' energy: -34.112 flat angles P-C4'-P energy: -26.737 tors. eta vs tors. theta energy: -48.691 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -578.968648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.968648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.145656 (E_RNA) where: Base-Base interactions energy: -429.270 where: short stacking energy: -164.479 Base-Backbone interact. energy: -0.239 local terms energy: -154.656348 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -23.334 flat angles C4'-P-C4' energy: -33.172 flat angles P-C4'-P energy: -24.323 tors. eta vs tors. theta energy: -48.926 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.020 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -578.234989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.234989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.314244 (E_RNA) where: Base-Base interactions energy: -421.931 where: short stacking energy: -160.140 Base-Backbone interact. energy: -0.054 local terms energy: -156.330018 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -32.014 flat angles C4'-P-C4' energy: -32.073 flat angles P-C4'-P energy: -20.119 tors. eta vs tors. theta energy: -48.327 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -559.279325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.279325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.703573 (E_RNA) where: Base-Base interactions energy: -408.754 where: short stacking energy: -152.668 Base-Backbone interact. energy: -0.156 local terms energy: -150.793929 where: bonds (distance) C4'-P energy: -22.696 bonds (distance) P-C4' energy: -29.475 flat angles C4'-P-C4' energy: -30.338 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -46.377 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: 4 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -557.988769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.988769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.640907 (E_RNA) where: Base-Base interactions energy: -405.934 where: short stacking energy: -157.755 Base-Backbone interact. energy: -0.001 local terms energy: -152.705483 where: bonds (distance) C4'-P energy: -18.522 bonds (distance) P-C4' energy: -27.521 flat angles C4'-P-C4' energy: -30.671 flat angles P-C4'-P energy: -25.296 tors. eta vs tors. theta energy: -50.696 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -472.805953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.805953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.518882 (E_RNA) where: Base-Base interactions energy: -361.308 where: short stacking energy: -127.732 Base-Backbone interact. energy: 2.981 local terms energy: -125.191542 where: bonds (distance) C4'-P energy: -16.104 bonds (distance) P-C4' energy: -29.681 flat angles C4'-P-C4' energy: -28.325 flat angles P-C4'-P energy: -14.658 tors. eta vs tors. theta energy: -36.425 Dist. restrs. and SS energy: 10.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -535.924549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.924549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.391937 (E_RNA) where: Base-Base interactions energy: -397.159 where: short stacking energy: -146.312 Base-Backbone interact. energy: -0.212 local terms energy: -139.020840 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -29.823 flat angles C4'-P-C4' energy: -24.137 flat angles P-C4'-P energy: -16.723 tors. eta vs tors. theta energy: -44.476 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: 10, replica: 8 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -486.033833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.033833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.729175 (E_RNA) where: Base-Base interactions energy: -364.579 where: short stacking energy: -129.542 Base-Backbone interact. energy: 1.895 local terms energy: -128.044839 where: bonds (distance) C4'-P energy: -19.463 bonds (distance) P-C4' energy: -22.804 flat angles C4'-P-C4' energy: -25.826 flat angles P-C4'-P energy: -20.572 tors. eta vs tors. theta energy: -39.379 Dist. restrs. and SS energy: 4.695 (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: 6 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -596.590837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.590837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.881294 (E_RNA) where: Base-Base interactions energy: -438.242 where: short stacking energy: -170.811 Base-Backbone interact. energy: -0.041 local terms energy: -158.597784 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -30.243 flat angles C4'-P-C4' energy: -31.745 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -51.693 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: 9 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -588.915239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.915239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.181419 (E_RNA) where: Base-Base interactions energy: -426.371 where: short stacking energy: -166.120 Base-Backbone interact. energy: -0.004 local terms energy: -162.806913 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -25.666 flat angles C4'-P-C4' energy: -31.915 flat angles P-C4'-P energy: -27.108 tors. eta vs tors. theta energy: -50.913 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: 1 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -580.965039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.965039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.187945 (E_RNA) where: Base-Base interactions energy: -421.171 where: short stacking energy: -162.879 Base-Backbone interact. energy: -0.001 local terms energy: -160.016463 where: bonds (distance) C4'-P energy: -27.519 bonds (distance) P-C4' energy: -24.717 flat angles C4'-P-C4' energy: -30.492 flat angles P-C4'-P energy: -26.936 tors. eta vs tors. theta energy: -50.353 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: 3 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -568.247271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.247271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.807395 (E_RNA) where: Base-Base interactions energy: -410.938 where: short stacking energy: -158.891 Base-Backbone interact. energy: -0.000 local terms energy: -157.868850 where: bonds (distance) C4'-P energy: -27.448 bonds (distance) P-C4' energy: -29.656 flat angles C4'-P-C4' energy: -30.088 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -49.037 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: 5, replica: 2 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -565.485881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.485881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.685833 (E_RNA) where: Base-Base interactions energy: -412.857 where: short stacking energy: -156.972 Base-Backbone interact. energy: -0.158 local terms energy: -152.670444 where: bonds (distance) C4'-P energy: -22.271 bonds (distance) P-C4' energy: -32.405 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -20.640 tors. eta vs tors. theta energy: -46.641 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -568.444264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.444264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.009839 (E_RNA) where: Base-Base interactions energy: -414.482 where: short stacking energy: -156.283 Base-Backbone interact. energy: -0.001 local terms energy: -154.526251 where: bonds (distance) C4'-P energy: -18.874 bonds (distance) P-C4' energy: -27.821 flat angles C4'-P-C4' energy: -31.451 flat angles P-C4'-P energy: -24.408 tors. eta vs tors. theta energy: -51.973 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: 7, replica: 10 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -544.199144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.199144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.542342 (E_RNA) where: Base-Base interactions energy: -402.346 where: short stacking energy: -153.125 Base-Backbone interact. energy: -0.262 local terms energy: -141.934377 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -25.492 flat angles C4'-P-C4' energy: -31.425 flat angles P-C4'-P energy: -13.805 tors. eta vs tors. theta energy: -45.765 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: 5 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -540.495010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.495010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.025142 (E_RNA) where: Base-Base interactions energy: -394.844 where: short stacking energy: -150.532 Base-Backbone interact. energy: -0.412 local terms energy: -145.769242 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -26.175 flat angles C4'-P-C4' energy: -28.396 flat angles P-C4'-P energy: -22.342 tors. eta vs tors. theta energy: -45.181 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: 7 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -464.522208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.522208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.544086 (E_RNA) where: Base-Base interactions energy: -341.387 where: short stacking energy: -136.943 Base-Backbone interact. energy: -0.664 local terms energy: -126.492903 where: bonds (distance) C4'-P energy: -17.672 bonds (distance) P-C4' energy: -25.011 flat angles C4'-P-C4' energy: -27.767 flat angles P-C4'-P energy: -15.789 tors. eta vs tors. theta energy: -40.254 Dist. restrs. and SS energy: 4.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -508.054189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.054189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.773306 (E_RNA) where: Base-Base interactions energy: -377.121 where: short stacking energy: -134.722 Base-Backbone interact. energy: -1.153 local terms energy: -134.499393 where: bonds (distance) C4'-P energy: -23.201 bonds (distance) P-C4' energy: -23.432 flat angles C4'-P-C4' energy: -27.721 flat angles P-C4'-P energy: -21.556 tors. eta vs tors. theta energy: -38.590 Dist. restrs. and SS energy: 4.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -596.095252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.095252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.439597 (E_RNA) where: Base-Base interactions energy: -434.571 where: short stacking energy: -168.148 Base-Backbone interact. energy: -0.001 local terms energy: -161.867573 where: bonds (distance) C4'-P energy: -26.112 bonds (distance) P-C4' energy: -25.235 flat angles C4'-P-C4' energy: -32.672 flat angles P-C4'-P energy: -27.766 tors. eta vs tors. theta energy: -50.083 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -588.513983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.513983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.753324 (E_RNA) where: Base-Base interactions energy: -424.033 where: short stacking energy: -166.197 Base-Backbone interact. energy: -0.001 local terms energy: -164.719341 where: bonds (distance) C4'-P energy: -32.149 bonds (distance) P-C4' energy: -27.224 flat angles C4'-P-C4' energy: -32.123 flat angles P-C4'-P energy: -23.736 tors. eta vs tors. theta energy: -49.487 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: 3 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -579.627941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.627941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.942855 (E_RNA) where: Base-Base interactions energy: -421.784 where: short stacking energy: -160.886 Base-Backbone interact. energy: -0.004 local terms energy: -158.155450 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -27.525 flat angles C4'-P-C4' energy: -31.253 flat angles P-C4'-P energy: -23.070 tors. eta vs tors. theta energy: -50.474 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -577.331774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.331774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.494017 (E_RNA) where: Base-Base interactions energy: -427.995 where: short stacking energy: -162.647 Base-Backbone interact. energy: -0.007 local terms energy: -149.491625 where: bonds (distance) C4'-P energy: -28.198 bonds (distance) P-C4' energy: -19.224 flat angles C4'-P-C4' energy: -27.194 flat angles P-C4'-P energy: -25.071 tors. eta vs tors. theta energy: -49.804 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -569.264038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.264038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.614733 (E_RNA) where: Base-Base interactions energy: -410.130 where: short stacking energy: -155.144 Base-Backbone interact. energy: -0.006 local terms energy: -159.478674 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -29.757 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -26.327 tors. eta vs tors. theta energy: -50.660 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -554.342455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.342455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.786736 (E_RNA) where: Base-Base interactions energy: -402.515 where: short stacking energy: -152.511 Base-Backbone interact. energy: -0.014 local terms energy: -152.258218 where: bonds (distance) C4'-P energy: -25.429 bonds (distance) P-C4' energy: -28.343 flat angles C4'-P-C4' energy: -29.614 flat angles P-C4'-P energy: -20.936 tors. eta vs tors. theta energy: -47.936 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -551.293675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.293675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.704620 (E_RNA) where: Base-Base interactions energy: -397.637 where: short stacking energy: -153.112 Base-Backbone interact. energy: -0.005 local terms energy: -154.062787 where: bonds (distance) C4'-P energy: -29.544 bonds (distance) P-C4' energy: -18.948 flat angles C4'-P-C4' energy: -28.979 flat angles P-C4'-P energy: -28.596 tors. eta vs tors. theta energy: -47.995 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -543.397904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.397904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.740955 (E_RNA) where: Base-Base interactions energy: -412.384 where: short stacking energy: -157.489 Base-Backbone interact. energy: -0.015 local terms energy: -131.342144 where: bonds (distance) C4'-P energy: -20.865 bonds (distance) P-C4' energy: -20.378 flat angles C4'-P-C4' energy: -22.758 flat angles P-C4'-P energy: -19.950 tors. eta vs tors. theta energy: -47.392 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -484.892198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.892198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.581636 (E_RNA) where: Base-Base interactions energy: -361.693 where: short stacking energy: -124.028 Base-Backbone interact. energy: 1.689 local terms energy: -131.577509 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -25.494 flat angles C4'-P-C4' energy: -28.166 flat angles P-C4'-P energy: -18.408 tors. eta vs tors. theta energy: -36.377 Dist. restrs. and SS energy: 6.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -472.515283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.515283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.903969 (E_RNA) where: Base-Base interactions energy: -352.919 where: short stacking energy: -125.879 Base-Backbone interact. energy: 4.737 local terms energy: -125.722066 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -23.175 flat angles C4'-P-C4' energy: -28.933 flat angles P-C4'-P energy: -12.791 tors. eta vs tors. theta energy: -37.438 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: 9 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -599.375518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.375518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.571401 (E_RNA) where: Base-Base interactions energy: -434.798 where: short stacking energy: -165.062 Base-Backbone interact. energy: -0.002 local terms energy: -164.770709 where: bonds (distance) C4'-P energy: -30.372 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -30.621 flat angles P-C4'-P energy: -27.210 tors. eta vs tors. theta energy: -48.205 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: 6 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -586.680196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.680196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.041639 (E_RNA) where: Base-Base interactions energy: -435.424 where: short stacking energy: -169.186 Base-Backbone interact. energy: -0.000 local terms energy: -151.617061 where: bonds (distance) C4'-P energy: -23.984 bonds (distance) P-C4' energy: -23.615 flat angles C4'-P-C4' energy: -32.558 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -51.620 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: 315 Temperature: 1.000000 Total energy: -590.687608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.687608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.977655 (E_RNA) where: Base-Base interactions energy: -427.626 where: short stacking energy: -165.110 Base-Backbone interact. energy: -0.000 local terms energy: -163.351463 where: bonds (distance) C4'-P energy: -29.966 bonds (distance) P-C4' energy: -28.332 flat angles C4'-P-C4' energy: -32.815 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -49.867 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: 1 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -582.127162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.127162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.127162 (E_RNA) where: Base-Base interactions energy: -426.330 where: short stacking energy: -158.471 Base-Backbone interact. energy: -0.002 local terms energy: -155.795725 where: bonds (distance) C4'-P energy: -24.000 bonds (distance) P-C4' energy: -28.756 flat angles C4'-P-C4' energy: -28.723 flat angles P-C4'-P energy: -26.639 tors. eta vs tors. theta energy: -47.677 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -567.393138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.393138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.702006 (E_RNA) where: Base-Base interactions energy: -420.475 where: short stacking energy: -160.613 Base-Backbone interact. energy: -0.150 local terms energy: -147.076735 where: bonds (distance) C4'-P energy: -24.303 bonds (distance) P-C4' energy: -26.114 flat angles C4'-P-C4' energy: -26.631 flat angles P-C4'-P energy: -19.583 tors. eta vs tors. theta energy: -50.446 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -554.143512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.143512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.433401 (E_RNA) where: Base-Base interactions energy: -406.680 where: short stacking energy: -155.340 Base-Backbone interact. energy: -0.044 local terms energy: -147.709987 where: bonds (distance) C4'-P energy: -23.214 bonds (distance) P-C4' energy: -25.266 flat angles C4'-P-C4' energy: -30.269 flat angles P-C4'-P energy: -21.226 tors. eta vs tors. theta energy: -47.735 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: 2 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -564.692908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.692908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.232031 (E_RNA) where: Base-Base interactions energy: -410.436 where: short stacking energy: -164.366 Base-Backbone interact. energy: -0.001 local terms energy: -154.795715 where: bonds (distance) C4'-P energy: -24.987 bonds (distance) P-C4' energy: -23.589 flat angles C4'-P-C4' energy: -31.878 flat angles P-C4'-P energy: -25.248 tors. eta vs tors. theta energy: -49.093 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: 8 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -489.216498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.216498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.722988 (E_RNA) where: Base-Base interactions energy: -363.399 where: short stacking energy: -135.696 Base-Backbone interact. energy: 1.315 local terms energy: -127.638833 where: bonds (distance) C4'-P energy: -15.712 bonds (distance) P-C4' energy: -22.880 flat angles C4'-P-C4' energy: -26.920 flat angles P-C4'-P energy: -21.810 tors. eta vs tors. theta energy: -40.317 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -529.303464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.303464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.168021 (E_RNA) where: Base-Base interactions energy: -390.726 where: short stacking energy: -151.384 Base-Backbone interact. energy: -0.024 local terms energy: -139.418296 where: bonds (distance) C4'-P energy: -17.253 bonds (distance) P-C4' energy: -30.380 flat angles C4'-P-C4' energy: -24.273 flat angles P-C4'-P energy: -21.376 tors. eta vs tors. theta energy: -46.136 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -474.623580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.623580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.542045 (E_RNA) where: Base-Base interactions energy: -349.940 where: short stacking energy: -124.971 Base-Backbone interact. energy: 0.969 local terms energy: -128.571127 where: bonds (distance) C4'-P energy: -23.825 bonds (distance) P-C4' energy: -30.441 flat angles C4'-P-C4' energy: -20.710 flat angles P-C4'-P energy: -19.186 tors. eta vs tors. theta energy: -34.409 Dist. restrs. and SS energy: 2.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -602.955317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.955317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.058073 (E_RNA) where: Base-Base interactions energy: -433.487 where: short stacking energy: -168.878 Base-Backbone interact. energy: -0.002 local terms energy: -169.569285 where: bonds (distance) C4'-P energy: -28.918 bonds (distance) P-C4' energy: -32.274 flat angles C4'-P-C4' energy: -31.774 flat angles P-C4'-P energy: -26.205 tors. eta vs tors. theta energy: -50.398 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -590.588679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.588679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.720583 (E_RNA) where: Base-Base interactions energy: -429.355 where: short stacking energy: -172.804 Base-Backbone interact. energy: -0.043 local terms energy: -161.322011 where: bonds (distance) C4'-P energy: -27.655 bonds (distance) P-C4' energy: -33.423 flat angles C4'-P-C4' energy: -27.291 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -50.812 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -582.943158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.943158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.311292 (E_RNA) where: Base-Base interactions energy: -420.893 where: short stacking energy: -164.058 Base-Backbone interact. energy: -0.001 local terms energy: -162.417897 where: bonds (distance) C4'-P energy: -28.175 bonds (distance) P-C4' energy: -31.130 flat angles C4'-P-C4' energy: -32.058 flat angles P-C4'-P energy: -20.274 tors. eta vs tors. theta energy: -50.781 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -576.311337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.311337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.444645 (E_RNA) where: Base-Base interactions energy: -419.542 where: short stacking energy: -163.320 Base-Backbone interact. energy: -0.290 local terms energy: -156.612592 where: bonds (distance) C4'-P energy: -24.601 bonds (distance) P-C4' energy: -31.544 flat angles C4'-P-C4' energy: -25.542 flat angles P-C4'-P energy: -23.956 tors. eta vs tors. theta energy: -50.970 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -565.039878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.039878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.609848 (E_RNA) where: Base-Base interactions energy: -406.348 where: short stacking energy: -158.671 Base-Backbone interact. energy: -0.240 local terms energy: -159.021832 where: bonds (distance) C4'-P energy: -29.869 bonds (distance) P-C4' energy: -32.894 flat angles C4'-P-C4' energy: -24.737 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: -48.871 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: 316 Temperature: 1.150000 Total energy: -569.025135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.025135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.650897 (E_RNA) where: Base-Base interactions energy: -416.223 where: short stacking energy: -161.965 Base-Backbone interact. energy: -0.124 local terms energy: -153.304234 where: bonds (distance) C4'-P energy: -22.497 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -34.109 flat angles P-C4'-P energy: -22.090 tors. eta vs tors. theta energy: -48.258 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -557.791496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.791496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.080625 (E_RNA) where: Base-Base interactions energy: -414.964 where: short stacking energy: -154.894 Base-Backbone interact. energy: -0.003 local terms energy: -143.114314 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -25.347 flat angles C4'-P-C4' energy: -24.236 flat angles P-C4'-P energy: -20.096 tors. eta vs tors. theta energy: -48.049 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -504.792560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.792560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.792587 (E_RNA) where: Base-Base interactions energy: -374.251 where: short stacking energy: -134.848 Base-Backbone interact. energy: 1.301 local terms energy: -134.842419 where: bonds (distance) C4'-P energy: -20.858 bonds (distance) P-C4' energy: -26.618 flat angles C4'-P-C4' energy: -28.951 flat angles P-C4'-P energy: -19.176 tors. eta vs tors. theta energy: -39.240 Dist. restrs. and SS energy: 3.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -481.198746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.198746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.973822 (E_RNA) where: Base-Base interactions energy: -373.889 where: short stacking energy: -139.607 Base-Backbone interact. energy: 2.328 local terms energy: -111.413227 where: bonds (distance) C4'-P energy: -9.028 bonds (distance) P-C4' energy: -23.591 flat angles C4'-P-C4' energy: -24.330 flat angles P-C4'-P energy: -18.549 tors. eta vs tors. theta energy: -35.916 Dist. restrs. and SS energy: 1.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -534.602225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.602225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.967943 (E_RNA) where: Base-Base interactions energy: -389.800 where: short stacking energy: -150.202 Base-Backbone interact. energy: -0.001 local terms energy: -145.166984 where: bonds (distance) C4'-P energy: -22.146 bonds (distance) P-C4' energy: -20.689 flat angles C4'-P-C4' energy: -29.640 flat angles P-C4'-P energy: -22.759 tors. eta vs tors. theta energy: -49.933 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -595.139791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.139791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.504536 (E_RNA) where: Base-Base interactions energy: -433.985 where: short stacking energy: -167.906 Base-Backbone interact. energy: -0.000 local terms energy: -161.519358 where: bonds (distance) C4'-P energy: -26.002 bonds (distance) P-C4' energy: -29.513 flat angles C4'-P-C4' energy: -30.768 flat angles P-C4'-P energy: -25.165 tors. eta vs tors. theta energy: -50.070 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -590.256003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.256003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.314834 (E_RNA) where: Base-Base interactions energy: -426.138 where: short stacking energy: -162.221 Base-Backbone interact. energy: -0.011 local terms energy: -164.165528 where: bonds (distance) C4'-P energy: -27.323 bonds (distance) P-C4' energy: -29.005 flat angles C4'-P-C4' energy: -32.881 flat angles P-C4'-P energy: -23.666 tors. eta vs tors. theta energy: -51.292 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -578.620816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.620816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.715885 (E_RNA) where: Base-Base interactions energy: -426.338 where: short stacking energy: -169.247 Base-Backbone interact. energy: -0.292 local terms energy: -152.085621 where: bonds (distance) C4'-P energy: -22.513 bonds (distance) P-C4' energy: -25.046 flat angles C4'-P-C4' energy: -31.262 flat angles P-C4'-P energy: -24.848 tors. eta vs tors. theta energy: -48.417 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: 1 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -564.831739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.831739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.300969 (E_RNA) where: Base-Base interactions energy: -414.738 where: short stacking energy: -158.196 Base-Backbone interact. energy: -0.021 local terms energy: -150.542172 where: bonds (distance) C4'-P energy: -27.890 bonds (distance) P-C4' energy: -25.717 flat angles C4'-P-C4' energy: -30.288 flat angles P-C4'-P energy: -18.468 tors. eta vs tors. theta energy: -48.179 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -569.934860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.934860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.175005 (E_RNA) where: Base-Base interactions energy: -415.696 where: short stacking energy: -157.263 Base-Backbone interact. energy: -0.241 local terms energy: -154.238613 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -25.529 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -23.221 tors. eta vs tors. theta energy: -49.115 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -565.021504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.021504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.427758 (E_RNA) where: Base-Base interactions energy: -417.208 where: short stacking energy: -157.580 Base-Backbone interact. energy: -0.001 local terms energy: -148.218395 where: bonds (distance) C4'-P energy: -21.138 bonds (distance) P-C4' energy: -28.409 flat angles C4'-P-C4' energy: -32.749 flat angles P-C4'-P energy: -17.450 tors. eta vs tors. theta energy: -48.472 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -552.350260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.350260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.833941 (E_RNA) where: Base-Base interactions energy: -409.691 where: short stacking energy: -159.021 Base-Backbone interact. energy: -0.576 local terms energy: -142.566582 where: bonds (distance) C4'-P energy: -24.087 bonds (distance) P-C4' energy: -25.413 flat angles C4'-P-C4' energy: -28.572 flat angles P-C4'-P energy: -17.978 tors. eta vs tors. theta energy: -46.518 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -496.525961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.525961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.024603 (E_RNA) where: Base-Base interactions energy: -355.485 where: short stacking energy: -134.815 Base-Backbone interact. energy: 0.317 local terms energy: -145.856619 where: bonds (distance) C4'-P energy: -26.683 bonds (distance) P-C4' energy: -26.911 flat angles C4'-P-C4' energy: -30.399 flat angles P-C4'-P energy: -22.248 tors. eta vs tors. theta energy: -39.615 Dist. restrs. and SS energy: 4.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -458.479715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.479715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.049580 (E_RNA) where: Base-Base interactions energy: -348.312 where: short stacking energy: -120.240 Base-Backbone interact. energy: -0.712 local terms energy: -114.024850 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -14.751 flat angles C4'-P-C4' energy: -25.981 flat angles P-C4'-P energy: -14.044 tors. eta vs tors. theta energy: -33.627 Dist. restrs. and SS energy: 4.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -541.701241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.701241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.052688 (E_RNA) where: Base-Base interactions energy: -408.589 where: short stacking energy: -161.440 Base-Backbone interact. energy: -0.002 local terms energy: -133.461687 where: bonds (distance) C4'-P energy: -19.926 bonds (distance) P-C4' energy: -20.108 flat angles C4'-P-C4' energy: -28.079 flat angles P-C4'-P energy: -18.382 tors. eta vs tors. theta energy: -46.967 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -592.072298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.072298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.554321 (E_RNA) where: Base-Base interactions energy: -422.722 where: short stacking energy: -160.573 Base-Backbone interact. energy: -0.010 local terms energy: -169.821813 where: bonds (distance) C4'-P energy: -31.054 bonds (distance) P-C4' energy: -33.630 flat angles C4'-P-C4' energy: -29.939 flat angles P-C4'-P energy: -25.517 tors. eta vs tors. theta energy: -49.682 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -584.064014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.064014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.183961 (E_RNA) where: Base-Base interactions energy: -422.299 where: short stacking energy: -160.603 Base-Backbone interact. energy: -0.001 local terms energy: -161.883826 where: bonds (distance) C4'-P energy: -28.118 bonds (distance) P-C4' energy: -31.075 flat angles C4'-P-C4' energy: -28.347 flat angles P-C4'-P energy: -25.158 tors. eta vs tors. theta energy: -49.186 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -581.999335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.999335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.310561 (E_RNA) where: Base-Base interactions energy: -425.404 where: short stacking energy: -161.701 Base-Backbone interact. energy: -0.041 local terms energy: -156.865879 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -29.368 flat angles C4'-P-C4' energy: -29.654 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -51.313 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: 1 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -578.878550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.878550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.043756 (E_RNA) where: Base-Base interactions energy: -418.818 where: short stacking energy: -163.034 Base-Backbone interact. energy: -0.001 local terms energy: -160.224777 where: bonds (distance) C4'-P energy: -30.771 bonds (distance) P-C4' energy: -28.778 flat angles C4'-P-C4' energy: -29.519 flat angles P-C4'-P energy: -21.988 tors. eta vs tors. theta energy: -49.169 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -562.843364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.843364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.192037 (E_RNA) where: Base-Base interactions energy: -418.641 where: short stacking energy: -162.123 Base-Backbone interact. energy: -0.009 local terms energy: -144.542552 where: bonds (distance) C4'-P energy: -25.595 bonds (distance) P-C4' energy: -24.309 flat angles C4'-P-C4' energy: -23.632 flat angles P-C4'-P energy: -22.348 tors. eta vs tors. theta energy: -48.659 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: 4 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -571.060469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.060469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.287982 (E_RNA) where: Base-Base interactions energy: -420.737 where: short stacking energy: -161.748 Base-Backbone interact. energy: -0.011 local terms energy: -150.540058 where: bonds (distance) C4'-P energy: -22.439 bonds (distance) P-C4' energy: -27.099 flat angles C4'-P-C4' energy: -28.994 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -48.752 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -559.573017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.573017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.149017 (E_RNA) where: Base-Base interactions energy: -414.182 where: short stacking energy: -160.326 Base-Backbone interact. energy: -0.576 local terms energy: -145.391533 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -24.112 flat angles C4'-P-C4' energy: -30.853 flat angles P-C4'-P energy: -17.160 tors. eta vs tors. theta energy: -48.573 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -497.203607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.203607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.208219 (E_RNA) where: Base-Base interactions energy: -371.726 where: short stacking energy: -140.816 Base-Backbone interact. energy: 2.486 local terms energy: -131.968179 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -23.173 flat angles C4'-P-C4' energy: -30.935 flat angles P-C4'-P energy: -13.743 tors. eta vs tors. theta energy: -38.649 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: 9, replica: 10 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -548.966904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.966904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.176942 (E_RNA) where: Base-Base interactions energy: -400.279 where: short stacking energy: -155.197 Base-Backbone interact. energy: -0.003 local terms energy: -148.894542 where: bonds (distance) C4'-P energy: -22.586 bonds (distance) P-C4' energy: -27.015 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -20.023 tors. eta vs tors. theta energy: -48.844 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -475.776241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.776241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.090621 (E_RNA) where: Base-Base interactions energy: -350.455 where: short stacking energy: -132.415 Base-Backbone interact. energy: 0.507 local terms energy: -129.142833 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -28.858 flat angles P-C4'-P energy: -12.630 tors. eta vs tors. theta energy: -38.482 Dist. restrs. and SS energy: 3.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -591.839429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.839429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.452878 (E_RNA) where: Base-Base interactions energy: -432.054 where: short stacking energy: -168.209 Base-Backbone interact. energy: -0.000 local terms energy: -160.724510 where: bonds (distance) C4'-P energy: -26.876 bonds (distance) P-C4' energy: -30.256 flat angles C4'-P-C4' energy: -29.187 flat angles P-C4'-P energy: -24.542 tors. eta vs tors. theta energy: -49.864 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -587.305914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.305914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.487906 (E_RNA) where: Base-Base interactions energy: -425.388 where: short stacking energy: -165.288 Base-Backbone interact. energy: -0.574 local terms energy: -161.525437 where: bonds (distance) C4'-P energy: -29.471 bonds (distance) P-C4' energy: -25.420 flat angles C4'-P-C4' energy: -33.737 flat angles P-C4'-P energy: -24.186 tors. eta vs tors. theta energy: -48.711 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: 6 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -572.790110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.790110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.838381 (E_RNA) where: Base-Base interactions energy: -421.853 where: short stacking energy: -158.401 Base-Backbone interact. energy: -0.001 local terms energy: -150.984769 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -26.256 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -20.543 tors. eta vs tors. theta energy: -47.266 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -563.074772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.074772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.488336 (E_RNA) where: Base-Base interactions energy: -413.696 where: short stacking energy: -158.474 Base-Backbone interact. energy: -0.004 local terms energy: -149.800641 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -28.429 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -20.943 tors. eta vs tors. theta energy: -48.461 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -568.724613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.724613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.283195 (E_RNA) where: Base-Base interactions energy: -418.718 where: short stacking energy: -162.939 Base-Backbone interact. energy: -0.002 local terms energy: -150.563057 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -24.178 flat angles C4'-P-C4' energy: -33.362 flat angles P-C4'-P energy: -20.348 tors. eta vs tors. theta energy: -48.357 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -565.697378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.697378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.505491 (E_RNA) where: Base-Base interactions energy: -421.046 where: short stacking energy: -159.826 Base-Backbone interact. energy: -0.788 local terms energy: -144.671954 where: bonds (distance) C4'-P energy: -25.447 bonds (distance) P-C4' energy: -22.363 flat angles C4'-P-C4' energy: -27.835 flat angles P-C4'-P energy: -21.795 tors. eta vs tors. theta energy: -47.232 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -556.926315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.926315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.390416 (E_RNA) where: Base-Base interactions energy: -407.851 where: short stacking energy: -152.107 Base-Backbone interact. energy: -0.289 local terms energy: -150.412499 where: bonds (distance) C4'-P energy: -21.910 bonds (distance) P-C4' energy: -29.558 flat angles C4'-P-C4' energy: -27.909 flat angles P-C4'-P energy: -25.029 tors. eta vs tors. theta energy: -46.006 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.162 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -540.180870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.180870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.720958 (E_RNA) where: Base-Base interactions energy: -402.359 where: short stacking energy: -155.303 Base-Backbone interact. energy: -0.253 local terms energy: -138.108932 where: bonds (distance) C4'-P energy: -20.070 bonds (distance) P-C4' energy: -23.782 flat angles C4'-P-C4' energy: -26.257 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -44.457 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -504.560552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.560552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.806847 (E_RNA) where: Base-Base interactions energy: -369.502 where: short stacking energy: -138.440 Base-Backbone interact. energy: -1.299 local terms energy: -135.005746 where: bonds (distance) C4'-P energy: -22.913 bonds (distance) P-C4' energy: -25.756 flat angles C4'-P-C4' energy: -28.990 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: -36.029 Dist. restrs. and SS energy: 1.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -453.940768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.940768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.712978 (E_RNA) where: Base-Base interactions energy: -336.111 where: short stacking energy: -116.946 Base-Backbone interact. energy: -0.302 local terms energy: -121.300440 where: bonds (distance) C4'-P energy: -22.239 bonds (distance) P-C4' energy: -23.603 flat angles C4'-P-C4' energy: -20.187 flat angles P-C4'-P energy: -20.165 tors. eta vs tors. theta energy: -35.106 Dist. restrs. and SS energy: 3.772 (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: 320 Temperature: 0.900000 Total energy: -599.035124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.035124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.504123 (E_RNA) where: Base-Base interactions energy: -434.225 where: short stacking energy: -169.958 Base-Backbone interact. energy: -0.004 local terms energy: -165.275398 where: bonds (distance) C4'-P energy: -34.418 bonds (distance) P-C4' energy: -31.121 flat angles C4'-P-C4' energy: -28.426 flat angles P-C4'-P energy: -20.615 tors. eta vs tors. theta energy: -50.696 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: 2, replica: 9 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -589.478985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.478985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.815634 (E_RNA) where: Base-Base interactions energy: -429.103 where: short stacking energy: -166.018 Base-Backbone interact. energy: -0.001 local terms energy: -160.711543 where: bonds (distance) C4'-P energy: -26.736 bonds (distance) P-C4' energy: -27.251 flat angles C4'-P-C4' energy: -28.483 flat angles P-C4'-P energy: -28.568 tors. eta vs tors. theta energy: -49.674 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: 5 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -570.499230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.499230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.848805 (E_RNA) where: Base-Base interactions energy: -419.996 where: short stacking energy: -161.539 Base-Backbone interact. energy: -0.629 local terms energy: -151.132028 where: bonds (distance) C4'-P energy: -23.041 bonds (distance) P-C4' energy: -25.997 flat angles C4'-P-C4' energy: -27.743 flat angles P-C4'-P energy: -25.851 tors. eta vs tors. theta energy: -48.499 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.908 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -569.773757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.773757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.086282 (E_RNA) where: Base-Base interactions energy: -413.137 where: short stacking energy: -156.132 Base-Backbone interact. energy: -0.000 local terms energy: -156.948769 where: bonds (distance) C4'-P energy: -28.264 bonds (distance) P-C4' energy: -26.193 flat angles C4'-P-C4' energy: -30.387 flat angles P-C4'-P energy: -20.796 tors. eta vs tors. theta energy: -51.309 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -566.658889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.658889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.225096 (E_RNA) where: Base-Base interactions energy: -420.523 where: short stacking energy: -161.612 Base-Backbone interact. energy: -0.009 local terms energy: -146.693791 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -20.527 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -20.814 tors. eta vs tors. theta energy: -49.874 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -565.532169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.532169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.698788 (E_RNA) where: Base-Base interactions energy: -419.095 where: short stacking energy: -163.707 Base-Backbone interact. energy: -0.000 local terms energy: -146.603091 where: bonds (distance) C4'-P energy: -17.763 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -29.835 flat angles P-C4'-P energy: -26.802 tors. eta vs tors. theta energy: -48.647 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: 7, replica: 4 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -567.617703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.617703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.466959 (E_RNA) where: Base-Base interactions energy: -411.284 where: short stacking energy: -160.506 Base-Backbone interact. energy: -0.001 local terms energy: -157.182020 where: bonds (distance) C4'-P energy: -26.373 bonds (distance) P-C4' energy: -33.124 flat angles C4'-P-C4' energy: -27.718 flat angles P-C4'-P energy: -22.339 tors. eta vs tors. theta energy: -47.629 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -537.608646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.608646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.063054 (E_RNA) where: Base-Base interactions energy: -395.493 where: short stacking energy: -151.412 Base-Backbone interact. energy: -0.002 local terms energy: -142.568032 where: bonds (distance) C4'-P energy: -29.042 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -13.947 tors. eta vs tors. theta energy: -45.225 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: 9, replica: 7 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -482.865775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.865775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.315561 (E_RNA) where: Base-Base interactions energy: -365.295 where: short stacking energy: -132.866 Base-Backbone interact. energy: 0.118 local terms energy: -122.138318 where: bonds (distance) C4'-P energy: -16.034 bonds (distance) P-C4' energy: -23.509 flat angles C4'-P-C4' energy: -25.135 flat angles P-C4'-P energy: -21.073 tors. eta vs tors. theta energy: -36.387 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: 8 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -477.800984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.800984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.323244 (E_RNA) where: Base-Base interactions energy: -358.543 where: short stacking energy: -134.168 Base-Backbone interact. energy: -0.449 local terms energy: -121.331383 where: bonds (distance) C4'-P energy: -18.770 bonds (distance) P-C4' energy: -22.713 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -11.456 tors. eta vs tors. theta energy: -37.034 Dist. restrs. and SS energy: 2.522 (S_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: 321 Temperature: 0.900000 Total energy: -592.526714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.526714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.999294 (E_RNA) where: Base-Base interactions energy: -426.289 where: short stacking energy: -158.870 Base-Backbone interact. energy: -0.001 local terms energy: -166.708903 where: bonds (distance) C4'-P energy: -31.078 bonds (distance) P-C4' energy: -29.446 flat angles C4'-P-C4' energy: -34.000 flat angles P-C4'-P energy: -24.252 tors. eta vs tors. theta energy: -47.933 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: 9 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -587.372945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.372945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.559164 (E_RNA) where: Base-Base interactions energy: -426.076 where: short stacking energy: -163.829 Base-Backbone interact. energy: -0.004 local terms energy: -161.478604 where: bonds (distance) C4'-P energy: -28.652 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -33.270 flat angles P-C4'-P energy: -24.348 tors. eta vs tors. theta energy: -49.919 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: 5 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -567.694795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.694795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.004081 (E_RNA) where: Base-Base interactions energy: -416.302 where: short stacking energy: -159.016 Base-Backbone interact. energy: -0.002 local terms energy: -151.699698 where: bonds (distance) C4'-P energy: -23.149 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -23.942 tors. eta vs tors. theta energy: -47.684 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -567.825017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.825017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.343467 (E_RNA) where: Base-Base interactions energy: -415.808 where: short stacking energy: -154.015 Base-Backbone interact. energy: -0.000 local terms energy: -153.357743 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -29.422 flat angles P-C4'-P energy: -27.848 tors. eta vs tors. theta energy: -47.310 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.823 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -577.218679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.218679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.352634 (E_RNA) where: Base-Base interactions energy: -421.369 where: short stacking energy: -158.267 Base-Backbone interact. energy: -0.003 local terms energy: -155.981120 where: bonds (distance) C4'-P energy: -25.371 bonds (distance) P-C4' energy: -24.479 flat angles C4'-P-C4' energy: -27.889 flat angles P-C4'-P energy: -27.732 tors. eta vs tors. theta energy: -50.510 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: 1 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -556.629191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.629191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.946659 (E_RNA) where: Base-Base interactions energy: -407.141 where: short stacking energy: -157.201 Base-Backbone interact. energy: -0.001 local terms energy: -149.805153 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -23.690 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: -49.799 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -541.270733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.270733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.737794 (E_RNA) where: Base-Base interactions energy: -402.315 where: short stacking energy: -155.405 Base-Backbone interact. energy: -0.013 local terms energy: -139.410279 where: bonds (distance) C4'-P energy: -22.513 bonds (distance) P-C4' energy: -22.731 flat angles C4'-P-C4' energy: -25.801 flat angles P-C4'-P energy: -20.477 tors. eta vs tors. theta energy: -47.888 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: 10 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -541.233729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.233729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.761908 (E_RNA) where: Base-Base interactions energy: -406.591 where: short stacking energy: -158.497 Base-Backbone interact. energy: -0.001 local terms energy: -135.170714 where: bonds (distance) C4'-P energy: -18.467 bonds (distance) P-C4' energy: -23.229 flat angles C4'-P-C4' energy: -31.164 flat angles P-C4'-P energy: -15.499 tors. eta vs tors. theta energy: -46.812 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -487.097198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.097198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.135289 (E_RNA) where: Base-Base interactions energy: -358.121 where: short stacking energy: -132.992 Base-Backbone interact. energy: -0.482 local terms energy: -134.532772 where: bonds (distance) C4'-P energy: -19.611 bonds (distance) P-C4' energy: -24.239 flat angles C4'-P-C4' energy: -27.644 flat angles P-C4'-P energy: -20.369 tors. eta vs tors. theta energy: -42.670 Dist. restrs. and SS energy: 6.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -476.390042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.390042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.067722 (E_RNA) where: Base-Base interactions energy: -367.960 where: short stacking energy: -132.801 Base-Backbone interact. energy: 2.155 local terms energy: -111.262696 where: bonds (distance) C4'-P energy: -20.691 bonds (distance) P-C4' energy: -6.352 flat angles C4'-P-C4' energy: -28.790 flat angles P-C4'-P energy: -18.373 tors. eta vs tors. theta energy: -37.057 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -590.835374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.835374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.489441 (E_RNA) where: Base-Base interactions energy: -431.947 where: short stacking energy: -165.272 Base-Backbone interact. energy: -0.290 local terms energy: -159.526854 where: bonds (distance) C4'-P energy: -26.969 bonds (distance) P-C4' energy: -29.371 flat angles C4'-P-C4' energy: -32.157 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -49.207 Dist. restrs. and SS energy: 0.654 (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: 9 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -584.678461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.678461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.878951 (E_RNA) where: Base-Base interactions energy: -426.374 where: short stacking energy: -160.522 Base-Backbone interact. energy: -0.001 local terms energy: -158.503984 where: bonds (distance) C4'-P energy: -27.709 bonds (distance) P-C4' energy: -27.864 flat angles C4'-P-C4' energy: -32.173 flat angles P-C4'-P energy: -21.238 tors. eta vs tors. theta energy: -49.520 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -585.866962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.866962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.219497 (E_RNA) where: Base-Base interactions energy: -416.875 where: short stacking energy: -164.741 Base-Backbone interact. energy: -0.004 local terms energy: -169.341203 where: bonds (distance) C4'-P energy: -25.093 bonds (distance) P-C4' energy: -33.621 flat angles C4'-P-C4' energy: -33.009 flat angles P-C4'-P energy: -28.442 tors. eta vs tors. theta energy: -49.176 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: 322 Temperature: 1.050000 Total energy: -565.648294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.648294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.876965 (E_RNA) where: Base-Base interactions energy: -416.885 where: short stacking energy: -159.833 Base-Backbone interact. energy: -0.006 local terms energy: -148.985830 where: bonds (distance) C4'-P energy: -27.795 bonds (distance) P-C4' energy: -23.388 flat angles C4'-P-C4' energy: -26.970 flat angles P-C4'-P energy: -22.739 tors. eta vs tors. theta energy: -48.093 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -569.866865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.866865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.288959 (E_RNA) where: Base-Base interactions energy: -419.517 where: short stacking energy: -161.565 Base-Backbone interact. energy: -0.003 local terms energy: -150.769321 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -25.929 flat angles C4'-P-C4' energy: -29.978 flat angles P-C4'-P energy: -18.923 tors. eta vs tors. theta energy: -50.728 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -560.031711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.031711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.501666 (E_RNA) where: Base-Base interactions energy: -411.812 where: short stacking energy: -156.148 Base-Backbone interact. energy: -0.198 local terms energy: -148.491641 where: bonds (distance) C4'-P energy: -26.610 bonds (distance) P-C4' energy: -26.409 flat angles C4'-P-C4' energy: -25.905 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: -47.632 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -560.330748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.330748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.785574 (E_RNA) where: Base-Base interactions energy: -408.599 where: short stacking energy: -160.893 Base-Backbone interact. energy: -0.000 local terms energy: -152.186630 where: bonds (distance) C4'-P energy: -28.029 bonds (distance) P-C4' energy: -21.230 flat angles C4'-P-C4' energy: -30.431 flat angles P-C4'-P energy: -24.444 tors. eta vs tors. theta energy: -48.054 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -541.022272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.022272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.400884 (E_RNA) where: Base-Base interactions energy: -406.804 where: short stacking energy: -149.142 Base-Backbone interact. energy: -0.005 local terms energy: -134.591713 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -27.932 flat angles C4'-P-C4' energy: -20.201 flat angles P-C4'-P energy: -12.613 tors. eta vs tors. theta energy: -47.864 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -493.585667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.585667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.219009 (E_RNA) where: Base-Base interactions energy: -362.088 where: short stacking energy: -127.524 Base-Backbone interact. energy: -0.516 local terms energy: -131.614379 where: bonds (distance) C4'-P energy: -18.294 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -28.961 flat angles P-C4'-P energy: -19.496 tors. eta vs tors. theta energy: -38.065 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -482.568710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.568710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.477646 (E_RNA) where: Base-Base interactions energy: -360.092 where: short stacking energy: -124.835 Base-Backbone interact. energy: 0.482 local terms energy: -123.868404 where: bonds (distance) C4'-P energy: -15.809 bonds (distance) P-C4' energy: -19.975 flat angles C4'-P-C4' energy: -28.712 flat angles P-C4'-P energy: -22.350 tors. eta vs tors. theta energy: -37.023 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -597.875969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.875969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.423599 (E_RNA) where: Base-Base interactions energy: -431.864 where: short stacking energy: -171.052 Base-Backbone interact. energy: -0.165 local terms energy: -167.843254 where: bonds (distance) C4'-P energy: -30.177 bonds (distance) P-C4' energy: -29.007 flat angles C4'-P-C4' energy: -33.086 flat angles P-C4'-P energy: -26.379 tors. eta vs tors. theta energy: -49.195 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.448 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -588.232884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.232884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.533903 (E_RNA) where: Base-Base interactions energy: -425.128 where: short stacking energy: -164.116 Base-Backbone interact. energy: -0.001 local terms energy: -163.405225 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -21.956 flat angles C4'-P-C4' energy: -36.531 flat angles P-C4'-P energy: -26.131 tors. eta vs tors. theta energy: -51.600 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: 6 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -589.326297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.326297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.431400 (E_RNA) where: Base-Base interactions energy: -427.435 where: short stacking energy: -162.498 Base-Backbone interact. energy: -0.000 local terms energy: -161.995901 where: bonds (distance) C4'-P energy: -27.670 bonds (distance) P-C4' energy: -31.791 flat angles C4'-P-C4' energy: -31.603 flat angles P-C4'-P energy: -23.094 tors. eta vs tors. theta energy: -47.838 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: 1 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -570.196953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.196953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.677562 (E_RNA) where: Base-Base interactions energy: -417.538 where: short stacking energy: -158.302 Base-Backbone interact. energy: -0.002 local terms energy: -153.137010 where: bonds (distance) C4'-P energy: -26.465 bonds (distance) P-C4' energy: -27.268 flat angles C4'-P-C4' energy: -30.357 flat angles P-C4'-P energy: -19.447 tors. eta vs tors. theta energy: -49.600 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: 5 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -559.063877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.063877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.551005 (E_RNA) where: Base-Base interactions energy: -411.225 where: short stacking energy: -158.701 Base-Backbone interact. energy: -0.002 local terms energy: -148.323657 where: bonds (distance) C4'-P energy: -20.535 bonds (distance) P-C4' energy: -27.604 flat angles C4'-P-C4' energy: -23.989 flat angles P-C4'-P energy: -26.608 tors. eta vs tors. theta energy: -49.587 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -559.068680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.068680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.237915 (E_RNA) where: Base-Base interactions energy: -412.237 where: short stacking energy: -158.125 Base-Backbone interact. energy: -0.679 local terms energy: -146.321120 where: bonds (distance) C4'-P energy: -20.562 bonds (distance) P-C4' energy: -28.876 flat angles C4'-P-C4' energy: -27.765 flat angles P-C4'-P energy: -21.685 tors. eta vs tors. theta energy: -47.433 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -556.077746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.077746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.225547 (E_RNA) where: Base-Base interactions energy: -409.704 where: short stacking energy: -152.883 Base-Backbone interact. energy: -0.008 local terms energy: -146.513169 where: bonds (distance) C4'-P energy: -24.747 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -26.712 flat angles P-C4'-P energy: -17.531 tors. eta vs tors. theta energy: -50.899 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -483.943654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.943654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.657198 (E_RNA) where: Base-Base interactions energy: -359.640 where: short stacking energy: -133.337 Base-Backbone interact. energy: -0.289 local terms energy: -127.727685 where: bonds (distance) C4'-P energy: -20.833 bonds (distance) P-C4' energy: -26.309 flat angles C4'-P-C4' energy: -19.236 flat angles P-C4'-P energy: -22.481 tors. eta vs tors. theta energy: -38.868 Dist. restrs. and SS energy: 3.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -530.588694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.588694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.046683 (E_RNA) where: Base-Base interactions energy: -394.733 where: short stacking energy: -147.903 Base-Backbone interact. energy: -0.101 local terms energy: -136.211852 where: bonds (distance) C4'-P energy: -20.964 bonds (distance) P-C4' energy: -23.478 flat angles C4'-P-C4' energy: -28.590 flat angles P-C4'-P energy: -15.205 tors. eta vs tors. theta energy: -47.974 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -475.435118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.435118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.501761 (E_RNA) where: Base-Base interactions energy: -352.845 where: short stacking energy: -129.775 Base-Backbone interact. energy: -1.718 local terms energy: -126.938822 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -18.105 flat angles C4'-P-C4' energy: -23.593 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -39.031 Dist. restrs. and SS energy: 6.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -599.291833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.291833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.595575 (E_RNA) where: Base-Base interactions energy: -435.065 where: short stacking energy: -166.405 Base-Backbone interact. energy: -0.001 local terms energy: -164.529560 where: bonds (distance) C4'-P energy: -25.364 bonds (distance) P-C4' energy: -30.043 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -28.358 tors. eta vs tors. theta energy: -49.903 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -596.827683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.827683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.018499 (E_RNA) where: Base-Base interactions energy: -428.170 where: short stacking energy: -168.646 Base-Backbone interact. energy: -0.000 local terms energy: -168.847818 where: bonds (distance) C4'-P energy: -27.744 bonds (distance) P-C4' energy: -33.253 flat angles C4'-P-C4' energy: -33.765 flat angles P-C4'-P energy: -24.026 tors. eta vs tors. theta energy: -50.060 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -573.617696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.617696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.860299 (E_RNA) where: Base-Base interactions energy: -417.564 where: short stacking energy: -161.286 Base-Backbone interact. energy: -0.122 local terms energy: -156.174033 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -28.033 flat angles C4'-P-C4' energy: -31.967 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -48.011 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -576.744014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.744014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.115471 (E_RNA) where: Base-Base interactions energy: -416.016 where: short stacking energy: -153.150 Base-Backbone interact. energy: -0.163 local terms energy: -160.937154 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -30.904 flat angles C4'-P-C4' energy: -28.764 flat angles P-C4'-P energy: -25.806 tors. eta vs tors. theta energy: -48.521 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -552.619006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.619006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.812691 (E_RNA) where: Base-Base interactions energy: -408.130 where: short stacking energy: -153.694 Base-Backbone interact. energy: -0.010 local terms energy: -144.778771 where: bonds (distance) C4'-P energy: -21.055 bonds (distance) P-C4' energy: -18.844 flat angles C4'-P-C4' energy: -29.505 flat angles P-C4'-P energy: -25.397 tors. eta vs tors. theta energy: -49.978 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -574.008256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.008256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.183244 (E_RNA) where: Base-Base interactions energy: -418.945 where: short stacking energy: -161.190 Base-Backbone interact. energy: -0.001 local terms energy: -155.237058 where: bonds (distance) C4'-P energy: -23.536 bonds (distance) P-C4' energy: -27.460 flat angles C4'-P-C4' energy: -29.394 flat angles P-C4'-P energy: -26.955 tors. eta vs tors. theta energy: -47.892 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -562.446571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.446571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.874131 (E_RNA) where: Base-Base interactions energy: -404.077 where: short stacking energy: -154.424 Base-Backbone interact. energy: -0.002 local terms energy: -158.915250 where: bonds (distance) C4'-P energy: -27.399 bonds (distance) P-C4' energy: -27.668 flat angles C4'-P-C4' energy: -33.026 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: -47.918 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -494.730412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.730412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.016911 (E_RNA) where: Base-Base interactions energy: -362.252 where: short stacking energy: -125.715 Base-Backbone interact. energy: -0.687 local terms energy: -135.078809 where: bonds (distance) C4'-P energy: -19.565 bonds (distance) P-C4' energy: -25.523 flat angles C4'-P-C4' energy: -27.871 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -39.506 Dist. restrs. and SS energy: 3.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -528.050847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.050847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.594596 (E_RNA) where: Base-Base interactions energy: -388.950 where: short stacking energy: -151.356 Base-Backbone interact. energy: -0.258 local terms energy: -139.386377 where: bonds (distance) C4'-P energy: -21.025 bonds (distance) P-C4' energy: -25.667 flat angles C4'-P-C4' energy: -24.600 flat angles P-C4'-P energy: -20.315 tors. eta vs tors. theta energy: -47.779 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -464.215953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.215953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.836756 (E_RNA) where: Base-Base interactions energy: -337.683 where: short stacking energy: -119.734 Base-Backbone interact. energy: 0.075 local terms energy: -133.228945 where: bonds (distance) C4'-P energy: -22.009 bonds (distance) P-C4' energy: -25.997 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -19.630 tors. eta vs tors. theta energy: -37.439 Dist. restrs. and SS energy: 6.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -595.538151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.538151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.741120 (E_RNA) where: Base-Base interactions energy: -434.871 where: short stacking energy: -168.931 Base-Backbone interact. energy: -0.042 local terms energy: -160.828471 where: bonds (distance) C4'-P energy: -20.972 bonds (distance) P-C4' energy: -29.852 flat angles C4'-P-C4' energy: -34.515 flat angles P-C4'-P energy: -26.163 tors. eta vs tors. theta energy: -49.327 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: 1 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -581.726589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.726589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.005556 (E_RNA) where: Base-Base interactions energy: -421.714 where: short stacking energy: -162.295 Base-Backbone interact. energy: -0.331 local terms energy: -159.960824 where: bonds (distance) C4'-P energy: -23.071 bonds (distance) P-C4' energy: -34.205 flat angles C4'-P-C4' energy: -27.364 flat angles P-C4'-P energy: -26.048 tors. eta vs tors. theta energy: -49.274 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -584.120358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.120358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.672073 (E_RNA) where: Base-Base interactions energy: -427.784 where: short stacking energy: -168.870 Base-Backbone interact. energy: -0.001 local terms energy: -157.079993 where: bonds (distance) C4'-P energy: -31.558 bonds (distance) P-C4' energy: -21.912 flat angles C4'-P-C4' energy: -28.956 flat angles P-C4'-P energy: -25.102 tors. eta vs tors. theta energy: -49.552 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -572.945564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.945564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.280130 (E_RNA) where: Base-Base interactions energy: -412.813 where: short stacking energy: -166.309 Base-Backbone interact. energy: -0.001 local terms energy: -160.465640 where: bonds (distance) C4'-P energy: -27.415 bonds (distance) P-C4' energy: -28.626 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -25.109 tors. eta vs tors. theta energy: -47.805 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -569.499816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.499816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.998793 (E_RNA) where: Base-Base interactions energy: -419.896 where: short stacking energy: -161.204 Base-Backbone interact. energy: -0.123 local terms energy: -150.745150 where: bonds (distance) C4'-P energy: -23.503 bonds (distance) P-C4' energy: -24.130 flat angles C4'-P-C4' energy: -33.399 flat angles P-C4'-P energy: -19.496 tors. eta vs tors. theta energy: -50.216 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.765 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -568.017915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.017915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.265725 (E_RNA) where: Base-Base interactions energy: -411.650 where: short stacking energy: -154.574 Base-Backbone interact. energy: -0.122 local terms energy: -156.493795 where: bonds (distance) C4'-P energy: -26.200 bonds (distance) P-C4' energy: -32.146 flat angles C4'-P-C4' energy: -30.823 flat angles P-C4'-P energy: -17.431 tors. eta vs tors. theta energy: -49.894 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -555.412031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.412031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.806347 (E_RNA) where: Base-Base interactions energy: -409.985 where: short stacking energy: -156.560 Base-Backbone interact. energy: -0.002 local terms energy: -145.820208 where: bonds (distance) C4'-P energy: -21.313 bonds (distance) P-C4' energy: -20.686 flat angles C4'-P-C4' energy: -30.983 flat angles P-C4'-P energy: -22.499 tors. eta vs tors. theta energy: -50.339 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -539.592732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.592732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.973538 (E_RNA) where: Base-Base interactions energy: -405.324 where: short stacking energy: -150.305 Base-Backbone interact. energy: -0.044 local terms energy: -134.605695 where: bonds (distance) C4'-P energy: -21.965 bonds (distance) P-C4' energy: -19.425 flat angles C4'-P-C4' energy: -29.016 flat angles P-C4'-P energy: -17.093 tors. eta vs tors. theta energy: -47.107 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: 9, replica: 8 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -484.593964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.593964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.226635 (E_RNA) where: Base-Base interactions energy: -357.776 where: short stacking energy: -132.679 Base-Backbone interact. energy: -0.356 local terms energy: -129.094665 where: bonds (distance) C4'-P energy: -19.107 bonds (distance) P-C4' energy: -25.435 flat angles C4'-P-C4' energy: -25.708 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -37.900 Dist. restrs. and SS energy: 2.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -472.183724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.183724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.458044 (E_RNA) where: Base-Base interactions energy: -355.832 where: short stacking energy: -131.117 Base-Backbone interact. energy: 0.332 local terms energy: -119.957998 where: bonds (distance) C4'-P energy: -14.569 bonds (distance) P-C4' energy: -20.418 flat angles C4'-P-C4' energy: -27.091 flat angles P-C4'-P energy: -20.725 tors. eta vs tors. theta energy: -37.155 Dist. restrs. and SS energy: 3.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -598.891769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.891769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.179580 (E_RNA) where: Base-Base interactions energy: -435.457 where: short stacking energy: -167.274 Base-Backbone interact. energy: -0.001 local terms energy: -163.720823 where: bonds (distance) C4'-P energy: -30.852 bonds (distance) P-C4' energy: -25.532 flat angles C4'-P-C4' energy: -33.693 flat angles P-C4'-P energy: -23.123 tors. eta vs tors. theta energy: -50.521 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: 1 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -582.633773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.633773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.714742 (E_RNA) where: Base-Base interactions energy: -426.676 where: short stacking energy: -165.542 Base-Backbone interact. energy: -0.006 local terms energy: -156.033215 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -27.841 flat angles C4'-P-C4' energy: -30.058 flat angles P-C4'-P energy: -21.963 tors. eta vs tors. theta energy: -51.253 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: 6 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -591.709338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.709338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.023160 (E_RNA) where: Base-Base interactions energy: -427.055 where: short stacking energy: -163.465 Base-Backbone interact. energy: -0.002 local terms energy: -164.965467 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -30.684 flat angles C4'-P-C4' energy: -33.495 flat angles P-C4'-P energy: -24.471 tors. eta vs tors. theta energy: -49.833 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -573.587006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.587006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.011364 (E_RNA) where: Base-Base interactions energy: -416.731 where: short stacking energy: -161.529 Base-Backbone interact. energy: -0.367 local terms energy: -156.913596 where: bonds (distance) C4'-P energy: -27.020 bonds (distance) P-C4' energy: -31.765 flat angles C4'-P-C4' energy: -30.177 flat angles P-C4'-P energy: -19.767 tors. eta vs tors. theta energy: -48.185 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: 5, replica: 10 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -566.205246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.205246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.654723 (E_RNA) where: Base-Base interactions energy: -406.046 where: short stacking energy: -164.261 Base-Backbone interact. energy: -0.334 local terms energy: -160.285174 where: bonds (distance) C4'-P energy: -25.931 bonds (distance) P-C4' energy: -27.746 flat angles C4'-P-C4' energy: -31.095 flat angles P-C4'-P energy: -25.424 tors. eta vs tors. theta energy: -50.090 Dist. restrs. and SS energy: 0.449 (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: 2 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -569.693967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.693967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.094667 (E_RNA) where: Base-Base interactions energy: -421.308 where: short stacking energy: -164.056 Base-Backbone interact. energy: -0.002 local terms energy: -148.785557 where: bonds (distance) C4'-P energy: -26.685 bonds (distance) P-C4' energy: -27.876 flat angles C4'-P-C4' energy: -27.044 flat angles P-C4'-P energy: -18.186 tors. eta vs tors. theta energy: -48.993 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -550.151113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.151113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.271787 (E_RNA) where: Base-Base interactions energy: -403.667 where: short stacking energy: -151.631 Base-Backbone interact. energy: -0.044 local terms energy: -146.561275 where: bonds (distance) C4'-P energy: -16.873 bonds (distance) P-C4' energy: -28.745 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -21.281 tors. eta vs tors. theta energy: -50.493 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -541.894123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.894123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.455221 (E_RNA) where: Base-Base interactions energy: -407.640 where: short stacking energy: -163.402 Base-Backbone interact. energy: -0.001 local terms energy: -134.814220 where: bonds (distance) C4'-P energy: -11.940 bonds (distance) P-C4' energy: -21.769 flat angles C4'-P-C4' energy: -30.017 flat angles P-C4'-P energy: -21.600 tors. eta vs tors. theta energy: -49.487 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -485.606745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.606745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.255813 (E_RNA) where: Base-Base interactions energy: -349.750 where: short stacking energy: -127.183 Base-Backbone interact. energy: -1.656 local terms energy: -137.849985 where: bonds (distance) C4'-P energy: -21.965 bonds (distance) P-C4' energy: -24.943 flat angles C4'-P-C4' energy: -29.187 flat angles P-C4'-P energy: -22.560 tors. eta vs tors. theta energy: -39.195 Dist. restrs. and SS energy: 3.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -466.656994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.656994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.451210 (E_RNA) where: Base-Base interactions energy: -341.529 where: short stacking energy: -123.580 Base-Backbone interact. energy: -0.702 local terms energy: -127.220141 where: bonds (distance) C4'-P energy: -17.732 bonds (distance) P-C4' energy: -28.259 flat angles C4'-P-C4' energy: -19.681 flat angles P-C4'-P energy: -21.306 tors. eta vs tors. theta energy: -40.242 Dist. restrs. and SS energy: 2.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -607.595235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.595235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.969917 (E_RNA) where: Base-Base interactions energy: -430.087 where: short stacking energy: -162.325 Base-Backbone interact. energy: -0.588 local terms energy: -177.295371 where: bonds (distance) C4'-P energy: -31.658 bonds (distance) P-C4' energy: -32.758 flat angles C4'-P-C4' energy: -33.382 flat angles P-C4'-P energy: -27.674 tors. eta vs tors. theta energy: -51.824 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -586.062111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.062111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.203763 (E_RNA) where: Base-Base interactions energy: -427.807 where: short stacking energy: -168.436 Base-Backbone interact. energy: -0.041 local terms energy: -158.356048 where: bonds (distance) C4'-P energy: -22.615 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -34.063 flat angles P-C4'-P energy: -26.172 tors. eta vs tors. theta energy: -49.579 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -588.277666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.277666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.670580 (E_RNA) where: Base-Base interactions energy: -428.515 where: short stacking energy: -167.029 Base-Backbone interact. energy: -0.005 local terms energy: -160.151147 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -25.447 flat angles C4'-P-C4' energy: -30.536 flat angles P-C4'-P energy: -26.087 tors. eta vs tors. theta energy: -52.264 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -576.601803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.601803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.989481 (E_RNA) where: Base-Base interactions energy: -418.044 where: short stacking energy: -159.739 Base-Backbone interact. energy: -0.001 local terms energy: -159.930732 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -27.609 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -26.531 tors. eta vs tors. theta energy: -49.005 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.987 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -574.019656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.019656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.319794 (E_RNA) where: Base-Base interactions energy: -426.028 where: short stacking energy: -166.539 Base-Backbone interact. energy: -0.002 local terms energy: -148.290242 where: bonds (distance) C4'-P energy: -16.221 bonds (distance) P-C4' energy: -26.431 flat angles C4'-P-C4' energy: -30.478 flat angles P-C4'-P energy: -26.532 tors. eta vs tors. theta energy: -48.629 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -568.093266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.093266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.433274 (E_RNA) where: Base-Base interactions energy: -407.414 where: short stacking energy: -156.429 Base-Backbone interact. energy: -0.001 local terms energy: -161.017549 where: bonds (distance) C4'-P energy: -27.512 bonds (distance) P-C4' energy: -29.485 flat angles C4'-P-C4' energy: -30.236 flat angles P-C4'-P energy: -24.099 tors. eta vs tors. theta energy: -49.685 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -546.515842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.515842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.614797 (E_RNA) where: Base-Base interactions energy: -409.117 where: short stacking energy: -159.898 Base-Backbone interact. energy: -0.001 local terms energy: -137.591497 where: bonds (distance) C4'-P energy: -14.689 bonds (distance) P-C4' energy: -21.278 flat angles C4'-P-C4' energy: -28.201 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -50.226 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -550.891846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.891846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.420358 (E_RNA) where: Base-Base interactions energy: -408.840 where: short stacking energy: -151.955 Base-Backbone interact. energy: -0.001 local terms energy: -142.579620 where: bonds (distance) C4'-P energy: -17.403 bonds (distance) P-C4' energy: -27.020 flat angles C4'-P-C4' energy: -28.138 flat angles P-C4'-P energy: -20.856 tors. eta vs tors. theta energy: -49.163 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -480.920238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.920238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.944258 (E_RNA) where: Base-Base interactions energy: -356.534 where: short stacking energy: -131.820 Base-Backbone interact. energy: 2.219 local terms energy: -127.629722 where: bonds (distance) C4'-P energy: -14.099 bonds (distance) P-C4' energy: -28.272 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -18.809 tors. eta vs tors. theta energy: -36.239 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: 10, replica: 7 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -436.280451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.280451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.677753 (E_RNA) where: Base-Base interactions energy: -330.645 where: short stacking energy: -113.598 Base-Backbone interact. energy: -0.513 local terms energy: -110.519710 where: bonds (distance) C4'-P energy: -18.114 bonds (distance) P-C4' energy: -16.656 flat angles C4'-P-C4' energy: -24.764 flat angles P-C4'-P energy: -18.707 tors. eta vs tors. theta energy: -32.278 Dist. restrs. and SS energy: 5.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -602.127125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.127125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.877325 (E_RNA) where: Base-Base interactions energy: -435.925 where: short stacking energy: -171.843 Base-Backbone interact. energy: -0.001 local terms energy: -166.951512 where: bonds (distance) C4'-P energy: -24.154 bonds (distance) P-C4' energy: -34.593 flat angles C4'-P-C4' energy: -33.140 flat angles P-C4'-P energy: -22.819 tors. eta vs tors. theta energy: -52.245 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: 2, replica: 6 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -593.000083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.000083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.323289 (E_RNA) where: Base-Base interactions energy: -428.835 where: short stacking energy: -168.056 Base-Backbone interact. energy: -0.149 local terms energy: -164.340078 where: bonds (distance) C4'-P energy: -27.322 bonds (distance) P-C4' energy: -29.646 flat angles C4'-P-C4' energy: -32.601 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -50.413 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -581.470601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.470601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.599433 (E_RNA) where: Base-Base interactions energy: -412.031 where: short stacking energy: -154.410 Base-Backbone interact. energy: -0.938 local terms energy: -169.121069 where: bonds (distance) C4'-P energy: -28.339 bonds (distance) P-C4' energy: -28.302 flat angles C4'-P-C4' energy: -34.478 flat angles P-C4'-P energy: -27.270 tors. eta vs tors. theta energy: -50.732 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.490 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -561.967938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.967938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.197413 (E_RNA) where: Base-Base interactions energy: -414.723 where: short stacking energy: -159.947 Base-Backbone interact. energy: -0.001 local terms energy: -147.473021 where: bonds (distance) C4'-P energy: -28.868 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -26.653 flat angles P-C4'-P energy: -20.017 tors. eta vs tors. theta energy: -46.930 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -565.448887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.448887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.720890 (E_RNA) where: Base-Base interactions energy: -416.761 where: short stacking energy: -159.565 Base-Backbone interact. energy: -0.001 local terms energy: -148.958722 where: bonds (distance) C4'-P energy: -23.525 bonds (distance) P-C4' energy: -29.673 flat angles C4'-P-C4' energy: -33.414 flat angles P-C4'-P energy: -17.780 tors. eta vs tors. theta energy: -44.567 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -574.477703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.477703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.862501 (E_RNA) where: Base-Base interactions energy: -422.641 where: short stacking energy: -161.374 Base-Backbone interact. energy: -0.001 local terms energy: -152.220642 where: bonds (distance) C4'-P energy: -18.919 bonds (distance) P-C4' energy: -24.272 flat angles C4'-P-C4' energy: -33.464 flat angles P-C4'-P energy: -26.571 tors. eta vs tors. theta energy: -48.994 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -556.266688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.266688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.962421 (E_RNA) where: Base-Base interactions energy: -407.276 where: short stacking energy: -156.853 Base-Backbone interact. energy: -0.299 local terms energy: -149.387210 where: bonds (distance) C4'-P energy: -24.270 bonds (distance) P-C4' energy: -23.995 flat angles C4'-P-C4' energy: -29.550 flat angles P-C4'-P energy: -22.692 tors. eta vs tors. theta energy: -48.881 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -533.641435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.641435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.149667 (E_RNA) where: Base-Base interactions energy: -388.463 where: short stacking energy: -146.741 Base-Backbone interact. energy: -0.411 local terms energy: -145.275289 where: bonds (distance) C4'-P energy: -23.743 bonds (distance) P-C4' energy: -24.034 flat angles C4'-P-C4' energy: -28.816 flat angles P-C4'-P energy: -17.617 tors. eta vs tors. theta energy: -51.066 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -472.088169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.088169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.124504 (E_RNA) where: Base-Base interactions energy: -354.045 where: short stacking energy: -115.682 Base-Backbone interact. energy: -1.583 local terms energy: -117.496030 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -20.388 flat angles C4'-P-C4' energy: -28.335 flat angles P-C4'-P energy: -10.394 tors. eta vs tors. theta energy: -32.116 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -475.991588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.991588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.775308 (E_RNA) where: Base-Base interactions energy: -350.826 where: short stacking energy: -123.175 Base-Backbone interact. energy: -0.589 local terms energy: -128.360066 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -23.953 flat angles C4'-P-C4' energy: -26.151 flat angles P-C4'-P energy: -16.688 tors. eta vs tors. theta energy: -38.501 Dist. restrs. and SS energy: 3.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -596.155292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.155292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.635286 (E_RNA) where: Base-Base interactions energy: -431.367 where: short stacking energy: -169.061 Base-Backbone interact. energy: -0.001 local terms energy: -165.267472 where: bonds (distance) C4'-P energy: -33.625 bonds (distance) P-C4' energy: -27.777 flat angles C4'-P-C4' energy: -29.363 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -51.651 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: 2, replica: 6 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -589.076721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.076721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.683957 (E_RNA) where: Base-Base interactions energy: -430.672 where: short stacking energy: -168.684 Base-Backbone interact. energy: -0.001 local terms energy: -159.011273 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -22.700 flat angles C4'-P-C4' energy: -33.982 flat angles P-C4'-P energy: -26.564 tors. eta vs tors. theta energy: -49.887 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -575.366809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.366809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.609614 (E_RNA) where: Base-Base interactions energy: -425.511 where: short stacking energy: -165.851 Base-Backbone interact. energy: -0.000 local terms energy: -150.098623 where: bonds (distance) C4'-P energy: -23.733 bonds (distance) P-C4' energy: -23.064 flat angles C4'-P-C4' energy: -32.271 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -47.700 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -567.865659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.865659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.308431 (E_RNA) where: Base-Base interactions energy: -413.927 where: short stacking energy: -157.886 Base-Backbone interact. energy: -0.041 local terms energy: -154.340181 where: bonds (distance) C4'-P energy: -24.403 bonds (distance) P-C4' energy: -27.071 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -23.802 tors. eta vs tors. theta energy: -48.759 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -565.954173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.954173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.237043 (E_RNA) where: Base-Base interactions energy: -416.587 where: short stacking energy: -155.198 Base-Backbone interact. energy: -0.004 local terms energy: -149.646751 where: bonds (distance) C4'-P energy: -21.657 bonds (distance) P-C4' energy: -23.165 flat angles C4'-P-C4' energy: -30.731 flat angles P-C4'-P energy: -25.841 tors. eta vs tors. theta energy: -48.253 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -558.875044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.875044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.189404 (E_RNA) where: Base-Base interactions energy: -399.123 where: short stacking energy: -156.737 Base-Backbone interact. energy: -0.158 local terms energy: -159.908337 where: bonds (distance) C4'-P energy: -27.434 bonds (distance) P-C4' energy: -30.662 flat angles C4'-P-C4' energy: -28.951 flat angles P-C4'-P energy: -24.132 tors. eta vs tors. theta energy: -48.729 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -563.001580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.001580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.264353 (E_RNA) where: Base-Base interactions energy: -416.451 where: short stacking energy: -163.904 Base-Backbone interact. energy: -0.001 local terms energy: -146.811612 where: bonds (distance) C4'-P energy: -21.573 bonds (distance) P-C4' energy: -27.049 flat angles C4'-P-C4' energy: -24.115 flat angles P-C4'-P energy: -23.736 tors. eta vs tors. theta energy: -50.338 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -469.382841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.382841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.870308 (E_RNA) where: Base-Base interactions energy: -350.533 where: short stacking energy: -117.100 Base-Backbone interact. energy: -0.613 local terms energy: -118.724068 where: bonds (distance) C4'-P energy: -26.597 bonds (distance) P-C4' energy: -27.993 flat angles C4'-P-C4' energy: -22.444 flat angles P-C4'-P energy: -8.626 tors. eta vs tors. theta energy: -33.064 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -526.098573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.098573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.632769 (E_RNA) where: Base-Base interactions energy: -390.790 where: short stacking energy: -149.876 Base-Backbone interact. energy: -0.000 local terms energy: -135.842199 where: bonds (distance) C4'-P energy: -16.238 bonds (distance) P-C4' energy: -20.502 flat angles C4'-P-C4' energy: -29.784 flat angles P-C4'-P energy: -19.914 tors. eta vs tors. theta energy: -49.405 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -464.088988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.088988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.962943 (E_RNA) where: Base-Base interactions energy: -345.091 where: short stacking energy: -127.869 Base-Backbone interact. energy: -0.622 local terms energy: -122.249193 where: bonds (distance) C4'-P energy: -16.600 bonds (distance) P-C4' energy: -25.397 flat angles C4'-P-C4' energy: -24.377 flat angles P-C4'-P energy: -22.607 tors. eta vs tors. theta energy: -33.268 Dist. restrs. and SS energy: 3.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -599.767055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.767055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.822602 (E_RNA) where: Base-Base interactions energy: -430.634 where: short stacking energy: -168.126 Base-Backbone interact. energy: -0.000 local terms energy: -169.188726 where: bonds (distance) C4'-P energy: -28.701 bonds (distance) P-C4' energy: -31.367 flat angles C4'-P-C4' energy: -33.508 flat angles P-C4'-P energy: -26.393 tors. eta vs tors. theta energy: -49.219 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: 9 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -593.895386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.895386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.076731 (E_RNA) where: Base-Base interactions energy: -433.090 where: short stacking energy: -163.240 Base-Backbone interact. energy: -0.004 local terms energy: -160.983197 where: bonds (distance) C4'-P energy: -30.233 bonds (distance) P-C4' energy: -24.755 flat angles C4'-P-C4' energy: -29.281 flat angles P-C4'-P energy: -26.220 tors. eta vs tors. theta energy: -50.494 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -570.844553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.844553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.249833 (E_RNA) where: Base-Base interactions energy: -416.419 where: short stacking energy: -158.140 Base-Backbone interact. energy: -0.042 local terms energy: -155.851187 where: bonds (distance) C4'-P energy: -27.441 bonds (distance) P-C4' energy: -30.190 flat angles C4'-P-C4' energy: -27.482 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -49.675 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.062 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -562.611257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.611257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.534421 (E_RNA) where: Base-Base interactions energy: -409.846 where: short stacking energy: -154.575 Base-Backbone interact. energy: -0.004 local terms energy: -153.684050 where: bonds (distance) C4'-P energy: -24.958 bonds (distance) P-C4' energy: -31.939 flat angles C4'-P-C4' energy: -27.626 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -45.341 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -564.621623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.621623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.841328 (E_RNA) where: Base-Base interactions energy: -415.573 where: short stacking energy: -155.717 Base-Backbone interact. energy: -0.005 local terms energy: -149.262908 where: bonds (distance) C4'-P energy: -29.319 bonds (distance) P-C4' energy: -20.179 flat angles C4'-P-C4' energy: -26.326 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -50.771 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: 1 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -551.706640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.706640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.187576 (E_RNA) where: Base-Base interactions energy: -409.627 where: short stacking energy: -153.224 Base-Backbone interact. energy: -0.004 local terms energy: -142.556468 where: bonds (distance) C4'-P energy: -22.489 bonds (distance) P-C4' energy: -21.759 flat angles C4'-P-C4' energy: -32.349 flat angles P-C4'-P energy: -16.623 tors. eta vs tors. theta energy: -49.337 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -554.483292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.483292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.873553 (E_RNA) where: Base-Base interactions energy: -409.222 where: short stacking energy: -158.141 Base-Backbone interact. energy: -0.001 local terms energy: -145.650241 where: bonds (distance) C4'-P energy: -18.784 bonds (distance) P-C4' energy: -28.103 flat angles C4'-P-C4' energy: -33.249 flat angles P-C4'-P energy: -16.965 tors. eta vs tors. theta energy: -48.550 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -470.920272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.920272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.699021 (E_RNA) where: Base-Base interactions energy: -350.918 where: short stacking energy: -125.187 Base-Backbone interact. energy: -0.664 local terms energy: -122.117762 where: bonds (distance) C4'-P energy: -20.273 bonds (distance) P-C4' energy: -23.244 flat angles C4'-P-C4' energy: -27.651 flat angles P-C4'-P energy: -17.113 tors. eta vs tors. theta energy: -33.836 Dist. restrs. and SS energy: 2.779 (S_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: 330 Temperature: 1.300000 Total energy: -542.204079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.204079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.001591 (E_RNA) where: Base-Base interactions energy: -399.370 where: short stacking energy: -150.038 Base-Backbone interact. energy: -0.001 local terms energy: -143.630496 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -24.481 flat angles C4'-P-C4' energy: -30.618 flat angles P-C4'-P energy: -19.427 tors. eta vs tors. theta energy: -45.556 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -466.381432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.381432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.407557 (E_RNA) where: Base-Base interactions energy: -349.300 where: short stacking energy: -127.812 Base-Backbone interact. energy: -0.480 local terms energy: -117.628020 where: bonds (distance) C4'-P energy: -18.668 bonds (distance) P-C4' energy: -21.542 flat angles C4'-P-C4' energy: -24.397 flat angles P-C4'-P energy: -17.993 tors. eta vs tors. theta energy: -35.028 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: 1, replica: 6 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -592.180110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.180110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.497171 (E_RNA) where: Base-Base interactions energy: -425.801 where: short stacking energy: -163.010 Base-Backbone interact. energy: -0.291 local terms energy: -166.405150 where: bonds (distance) C4'-P energy: -30.707 bonds (distance) P-C4' energy: -30.688 flat angles C4'-P-C4' energy: -29.823 flat angles P-C4'-P energy: -25.968 tors. eta vs tors. theta energy: -49.218 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -581.742172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.742172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.272315 (E_RNA) where: Base-Base interactions energy: -416.332 where: short stacking energy: -162.601 Base-Backbone interact. energy: -0.413 local terms energy: -165.527570 where: bonds (distance) C4'-P energy: -32.598 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -29.692 flat angles P-C4'-P energy: -25.514 tors. eta vs tors. theta energy: -50.779 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: 3, replica: 9 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -589.434376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.434376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.891957 (E_RNA) where: Base-Base interactions energy: -421.383 where: short stacking energy: -165.529 Base-Backbone interact. energy: -0.001 local terms energy: -168.507899 where: bonds (distance) C4'-P energy: -27.816 bonds (distance) P-C4' energy: -33.411 flat angles C4'-P-C4' energy: -30.619 flat angles P-C4'-P energy: -26.345 tors. eta vs tors. theta energy: -50.317 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -565.945443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.945443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.237676 (E_RNA) where: Base-Base interactions energy: -419.473 where: short stacking energy: -156.534 Base-Backbone interact. energy: -0.044 local terms energy: -146.721009 where: bonds (distance) C4'-P energy: -31.448 bonds (distance) P-C4' energy: -14.321 flat angles C4'-P-C4' energy: -28.826 flat angles P-C4'-P energy: -23.030 tors. eta vs tors. theta energy: -49.096 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: 3 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -566.771391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.771391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.241691 (E_RNA) where: Base-Base interactions energy: -414.872 where: short stacking energy: -162.525 Base-Backbone interact. energy: -0.000 local terms energy: -152.369278 where: bonds (distance) C4'-P energy: -28.118 bonds (distance) P-C4' energy: -18.722 flat angles C4'-P-C4' energy: -32.593 flat angles P-C4'-P energy: -24.057 tors. eta vs tors. theta energy: -48.879 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -563.963757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.963757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.189373 (E_RNA) where: Base-Base interactions energy: -403.721 where: short stacking energy: -153.620 Base-Backbone interact. energy: -0.001 local terms energy: -160.467365 where: bonds (distance) C4'-P energy: -27.114 bonds (distance) P-C4' energy: -28.326 flat angles C4'-P-C4' energy: -31.706 flat angles P-C4'-P energy: -24.033 tors. eta vs tors. theta energy: -49.289 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -553.042608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.042608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.987079 (E_RNA) where: Base-Base interactions energy: -410.944 where: short stacking energy: -157.552 Base-Backbone interact. energy: -0.012 local terms energy: -143.030264 where: bonds (distance) C4'-P energy: -20.856 bonds (distance) P-C4' energy: -21.960 flat angles C4'-P-C4' energy: -29.097 flat angles P-C4'-P energy: -20.883 tors. eta vs tors. theta energy: -50.233 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -532.962459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.962459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.605387 (E_RNA) where: Base-Base interactions energy: -394.321 where: short stacking energy: -152.699 Base-Backbone interact. energy: -0.166 local terms energy: -139.118975 where: bonds (distance) C4'-P energy: -28.889 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -23.584 flat angles P-C4'-P energy: -14.490 tors. eta vs tors. theta energy: -46.990 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: 7 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -463.075155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.075155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.851757 (E_RNA) where: Base-Base interactions energy: -347.076 where: short stacking energy: -125.720 Base-Backbone interact. energy: -1.146 local terms energy: -121.629099 where: bonds (distance) C4'-P energy: -17.147 bonds (distance) P-C4' energy: -27.594 flat angles C4'-P-C4' energy: -24.023 flat angles P-C4'-P energy: -15.071 tors. eta vs tors. theta energy: -37.795 Dist. restrs. and SS energy: 6.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -495.561107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.561107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.686162 (E_RNA) where: Base-Base interactions energy: -372.144 where: short stacking energy: -133.742 Base-Backbone interact. energy: 4.774 local terms energy: -129.315939 where: bonds (distance) C4'-P energy: -23.103 bonds (distance) P-C4' energy: -28.910 flat angles C4'-P-C4' energy: -24.729 flat angles P-C4'-P energy: -16.744 tors. eta vs tors. theta energy: -35.831 Dist. restrs. and SS energy: 1.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -594.624113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.624113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.852069 (E_RNA) where: Base-Base interactions energy: -431.333 where: short stacking energy: -168.088 Base-Backbone interact. energy: -0.173 local terms energy: -163.346003 where: bonds (distance) C4'-P energy: -26.403 bonds (distance) P-C4' energy: -31.876 flat angles C4'-P-C4' energy: -32.767 flat angles P-C4'-P energy: -23.600 tors. eta vs tors. theta energy: -48.699 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: 10 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -584.686114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.686114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.961638 (E_RNA) where: Base-Base interactions energy: -428.615 where: short stacking energy: -164.471 Base-Backbone interact. energy: -0.000 local terms energy: -156.346225 where: bonds (distance) C4'-P energy: -24.712 bonds (distance) P-C4' energy: -26.300 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -49.924 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: 9 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -586.900996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.900996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.136958 (E_RNA) where: Base-Base interactions energy: -422.943 where: short stacking energy: -161.651 Base-Backbone interact. energy: -0.001 local terms energy: -164.192873 where: bonds (distance) C4'-P energy: -30.276 bonds (distance) P-C4' energy: -30.420 flat angles C4'-P-C4' energy: -31.144 flat angles P-C4'-P energy: -23.414 tors. eta vs tors. theta energy: -48.939 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: 2 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -562.800843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.800843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.146622 (E_RNA) where: Base-Base interactions energy: -411.367 where: short stacking energy: -159.178 Base-Backbone interact. energy: -0.097 local terms energy: -151.682518 where: bonds (distance) C4'-P energy: -30.004 bonds (distance) P-C4' energy: -23.766 flat angles C4'-P-C4' energy: -28.804 flat angles P-C4'-P energy: -22.071 tors. eta vs tors. theta energy: -47.037 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -571.479266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.479266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.591009 (E_RNA) where: Base-Base interactions energy: -413.002 where: short stacking energy: -160.172 Base-Backbone interact. energy: -0.293 local terms energy: -158.296000 where: bonds (distance) C4'-P energy: -28.469 bonds (distance) P-C4' energy: -27.495 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -20.102 tors. eta vs tors. theta energy: -51.682 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: 3 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -569.994196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.994196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.223952 (E_RNA) where: Base-Base interactions energy: -420.641 where: short stacking energy: -161.644 Base-Backbone interact. energy: -0.001 local terms energy: -149.582018 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -24.733 flat angles C4'-P-C4' energy: -26.343 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -50.190 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -554.829012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.829012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.081986 (E_RNA) where: Base-Base interactions energy: -413.679 where: short stacking energy: -160.409 Base-Backbone interact. energy: -0.157 local terms energy: -141.245932 where: bonds (distance) C4'-P energy: -13.180 bonds (distance) P-C4' energy: -28.738 flat angles C4'-P-C4' energy: -29.973 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -47.194 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -550.842874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.842874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.414884 (E_RNA) where: Base-Base interactions energy: -412.806 where: short stacking energy: -158.683 Base-Backbone interact. energy: -0.001 local terms energy: -138.948499 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -20.979 flat angles C4'-P-C4' energy: -29.057 flat angles P-C4'-P energy: -16.824 tors. eta vs tors. theta energy: -48.988 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -489.284520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.284520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.564151 (E_RNA) where: Base-Base interactions energy: -378.970 where: short stacking energy: -124.938 Base-Backbone interact. energy: 1.074 local terms energy: -115.668364 where: bonds (distance) C4'-P energy: -23.762 bonds (distance) P-C4' energy: -14.878 flat angles C4'-P-C4' energy: -26.290 flat angles P-C4'-P energy: -11.756 tors. eta vs tors. theta energy: -38.982 Dist. restrs. and SS energy: 4.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -462.512769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.512769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.205564 (E_RNA) where: Base-Base interactions energy: -342.955 where: short stacking energy: -134.713 Base-Backbone interact. energy: 0.358 local terms energy: -125.607820 where: bonds (distance) C4'-P energy: -16.772 bonds (distance) P-C4' energy: -29.195 flat angles C4'-P-C4' energy: -27.956 flat angles P-C4'-P energy: -17.286 tors. eta vs tors. theta energy: -34.399 Dist. restrs. and SS energy: 5.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -589.618019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.618019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.059184 (E_RNA) where: Base-Base interactions energy: -424.184 where: short stacking energy: -165.759 Base-Backbone interact. energy: -0.001 local terms energy: -165.874092 where: bonds (distance) C4'-P energy: -30.118 bonds (distance) P-C4' energy: -30.491 flat angles C4'-P-C4' energy: -29.981 flat angles P-C4'-P energy: -25.299 tors. eta vs tors. theta energy: -49.984 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: 10 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -588.801453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.801453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.073528 (E_RNA) where: Base-Base interactions energy: -423.089 where: short stacking energy: -164.445 Base-Backbone interact. energy: -0.021 local terms energy: -165.962934 where: bonds (distance) C4'-P energy: -29.953 bonds (distance) P-C4' energy: -28.376 flat angles C4'-P-C4' energy: -33.721 flat angles P-C4'-P energy: -24.840 tors. eta vs tors. theta energy: -49.074 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: 9 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -577.525531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.525531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.887994 (E_RNA) where: Base-Base interactions energy: -417.050 where: short stacking energy: -160.278 Base-Backbone interact. energy: -0.044 local terms energy: -160.793709 where: bonds (distance) C4'-P energy: -31.131 bonds (distance) P-C4' energy: -26.883 flat angles C4'-P-C4' energy: -30.912 flat angles P-C4'-P energy: -22.635 tors. eta vs tors. theta energy: -49.233 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: 4 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -576.793385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.793385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.917770 (E_RNA) where: Base-Base interactions energy: -425.601 where: short stacking energy: -166.757 Base-Backbone interact. energy: -0.239 local terms energy: -151.078454 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -30.027 flat angles P-C4'-P energy: -18.820 tors. eta vs tors. theta energy: -49.628 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: 2 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -552.160194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.160194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.181028 (E_RNA) where: Base-Base interactions energy: -405.481 where: short stacking energy: -157.179 Base-Backbone interact. energy: -0.074 local terms energy: -147.625794 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -23.125 flat angles C4'-P-C4' energy: -31.857 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: -48.270 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: 6, replica: 1 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -565.319237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.319237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.033360 (E_RNA) where: Base-Base interactions energy: -413.651 where: short stacking energy: -163.033 Base-Backbone interact. energy: -0.003 local terms energy: -152.380139 where: bonds (distance) C4'-P energy: -22.428 bonds (distance) P-C4' energy: -25.921 flat angles C4'-P-C4' energy: -30.090 flat angles P-C4'-P energy: -23.253 tors. eta vs tors. theta energy: -50.688 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -562.310434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.310434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.674376 (E_RNA) where: Base-Base interactions energy: -413.479 where: short stacking energy: -162.784 Base-Backbone interact. energy: -0.001 local terms energy: -149.194425 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -24.198 flat angles C4'-P-C4' energy: -28.646 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -48.460 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -500.629180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.629180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.068909 (E_RNA) where: Base-Base interactions energy: -372.616 where: short stacking energy: -136.750 Base-Backbone interact. energy: -1.997 local terms energy: -127.455840 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -24.300 flat angles C4'-P-C4' energy: -25.338 flat angles P-C4'-P energy: -12.458 tors. eta vs tors. theta energy: -41.317 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: 5 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -542.189057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.189057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.241138 (E_RNA) where: Base-Base interactions energy: -396.568 where: short stacking energy: -151.698 Base-Backbone interact. energy: -0.003 local terms energy: -146.669398 where: bonds (distance) C4'-P energy: -26.815 bonds (distance) P-C4' energy: -28.258 flat angles C4'-P-C4' energy: -27.066 flat angles P-C4'-P energy: -16.122 tors. eta vs tors. theta energy: -48.408 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: 10, replica: 7 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -451.553617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.553617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.027004 (E_RNA) where: Base-Base interactions energy: -333.767 where: short stacking energy: -117.877 Base-Backbone interact. energy: -0.371 local terms energy: -118.888632 where: bonds (distance) C4'-P energy: -19.216 bonds (distance) P-C4' energy: -25.441 flat angles C4'-P-C4' energy: -25.718 flat angles P-C4'-P energy: -15.074 tors. eta vs tors. theta energy: -33.439 Dist. restrs. and SS energy: 1.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -592.611038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.611038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.907103 (E_RNA) where: Base-Base interactions energy: -423.515 where: short stacking energy: -163.843 Base-Backbone interact. energy: -0.001 local terms energy: -170.149587 where: bonds (distance) C4'-P energy: -32.603 bonds (distance) P-C4' energy: -30.934 flat angles C4'-P-C4' energy: -31.300 flat angles P-C4'-P energy: -23.075 tors. eta vs tors. theta energy: -52.237 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.759 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -591.713560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.713560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.771002 (E_RNA) where: Base-Base interactions energy: -421.724 where: short stacking energy: -162.370 Base-Backbone interact. energy: -0.001 local terms energy: -171.901350 where: bonds (distance) C4'-P energy: -27.511 bonds (distance) P-C4' energy: -28.905 flat angles C4'-P-C4' energy: -35.371 flat angles P-C4'-P energy: -27.288 tors. eta vs tors. theta energy: -52.827 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.855 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -588.242414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.242414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.417773 (E_RNA) where: Base-Base interactions energy: -431.456 where: short stacking energy: -165.224 Base-Backbone interact. energy: -0.013 local terms energy: -156.948819 where: bonds (distance) C4'-P energy: -28.680 bonds (distance) P-C4' energy: -26.341 flat angles C4'-P-C4' energy: -30.233 flat angles P-C4'-P energy: -24.340 tors. eta vs tors. theta energy: -47.355 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -577.239174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.239174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.745491 (E_RNA) where: Base-Base interactions energy: -415.150 where: short stacking energy: -158.692 Base-Backbone interact. energy: -0.000 local terms energy: -162.595013 where: bonds (distance) C4'-P energy: -30.646 bonds (distance) P-C4' energy: -25.421 flat angles C4'-P-C4' energy: -35.043 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -50.456 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: 5, replica: 1 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -568.671887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.671887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.991345 (E_RNA) where: Base-Base interactions energy: -412.669 where: short stacking energy: -161.411 Base-Backbone interact. energy: -0.208 local terms energy: -156.114389 where: bonds (distance) C4'-P energy: -22.149 bonds (distance) P-C4' energy: -29.014 flat angles C4'-P-C4' energy: -33.366 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: -49.162 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -567.772747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.772747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.970416 (E_RNA) where: Base-Base interactions energy: -423.817 where: short stacking energy: -164.953 Base-Backbone interact. energy: -0.001 local terms energy: -144.192039 where: bonds (distance) C4'-P energy: -29.136 bonds (distance) P-C4' energy: -18.461 flat angles C4'-P-C4' energy: -24.555 flat angles P-C4'-P energy: -24.366 tors. eta vs tors. theta energy: -47.674 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -567.730744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.730744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.975554 (E_RNA) where: Base-Base interactions energy: -414.688 where: short stacking energy: -152.843 Base-Backbone interact. energy: -0.002 local terms energy: -153.285869 where: bonds (distance) C4'-P energy: -24.146 bonds (distance) P-C4' energy: -28.220 flat angles C4'-P-C4' energy: -30.206 flat angles P-C4'-P energy: -21.246 tors. eta vs tors. theta energy: -49.469 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: 8 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -501.163524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.163524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.070633 (E_RNA) where: Base-Base interactions energy: -371.003 where: short stacking energy: -135.271 Base-Backbone interact. energy: -1.421 local terms energy: -131.646239 where: bonds (distance) C4'-P energy: -21.017 bonds (distance) P-C4' energy: -19.149 flat angles C4'-P-C4' energy: -32.738 flat angles P-C4'-P energy: -21.723 tors. eta vs tors. theta energy: -37.019 Dist. restrs. and SS energy: 2.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -545.898512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.898512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.040811 (E_RNA) where: Base-Base interactions energy: -410.813 where: short stacking energy: -154.311 Base-Backbone interact. energy: -0.167 local terms energy: -135.060606 where: bonds (distance) C4'-P energy: -21.345 bonds (distance) P-C4' energy: -27.544 flat angles C4'-P-C4' energy: -19.412 flat angles P-C4'-P energy: -18.010 tors. eta vs tors. theta energy: -48.749 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: 10, replica: 7 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -436.547320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.547320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.485869 (E_RNA) where: Base-Base interactions energy: -315.229 where: short stacking energy: -118.334 Base-Backbone interact. energy: 1.204 local terms energy: -127.460278 where: bonds (distance) C4'-P energy: -21.648 bonds (distance) P-C4' energy: -24.651 flat angles C4'-P-C4' energy: -24.973 flat angles P-C4'-P energy: -21.205 tors. eta vs tors. theta energy: -34.984 Dist. restrs. and SS energy: 4.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -594.276315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.276315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.435855 (E_RNA) where: Base-Base interactions energy: -426.910 where: short stacking energy: -164.701 Base-Backbone interact. energy: -0.280 local terms energy: -167.246616 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -29.723 flat angles C4'-P-C4' energy: -33.124 flat angles P-C4'-P energy: -26.666 tors. eta vs tors. theta energy: -50.957 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: 9 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -587.837281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.837281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.202795 (E_RNA) where: Base-Base interactions energy: -433.027 where: short stacking energy: -168.022 Base-Backbone interact. energy: -0.001 local terms energy: -155.175147 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -25.838 flat angles C4'-P-C4' energy: -30.545 flat angles P-C4'-P energy: -24.579 tors. eta vs tors. theta energy: -50.595 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -597.465919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.465919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.818290 (E_RNA) where: Base-Base interactions energy: -433.292 where: short stacking energy: -167.583 Base-Backbone interact. energy: -0.000 local terms energy: -166.341086 where: bonds (distance) C4'-P energy: -27.916 bonds (distance) P-C4' energy: -32.909 flat angles C4'-P-C4' energy: -29.636 flat angles P-C4'-P energy: -25.439 tors. eta vs tors. theta energy: -50.442 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.815 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -582.562294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.562294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.764030 (E_RNA) where: Base-Base interactions energy: -423.597 where: short stacking energy: -162.498 Base-Backbone interact. energy: -0.004 local terms energy: -159.162807 where: bonds (distance) C4'-P energy: -26.886 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -35.508 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -51.764 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -561.011519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.011519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.337143 (E_RNA) where: Base-Base interactions energy: -415.251 where: short stacking energy: -161.902 Base-Backbone interact. energy: -0.244 local terms energy: -145.842094 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -25.887 flat angles C4'-P-C4' energy: -27.160 flat angles P-C4'-P energy: -21.101 tors. eta vs tors. theta energy: -48.126 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: 3 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -562.863122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.863122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.260449 (E_RNA) where: Base-Base interactions energy: -413.229 where: short stacking energy: -158.809 Base-Backbone interact. energy: -0.006 local terms energy: -150.025288 where: bonds (distance) C4'-P energy: -18.133 bonds (distance) P-C4' energy: -26.361 flat angles C4'-P-C4' energy: -35.201 flat angles P-C4'-P energy: -20.128 tors. eta vs tors. theta energy: -50.202 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -564.313182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.313182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.568237 (E_RNA) where: Base-Base interactions energy: -423.777 where: short stacking energy: -166.891 Base-Backbone interact. energy: -0.002 local terms energy: -140.788545 where: bonds (distance) C4'-P energy: -22.977 bonds (distance) P-C4' energy: -22.069 flat angles C4'-P-C4' energy: -24.550 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: -49.351 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: 5 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -541.951030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.951030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.000367 (E_RNA) where: Base-Base interactions energy: -402.450 where: short stacking energy: -154.720 Base-Backbone interact. energy: -0.171 local terms energy: -140.379375 where: bonds (distance) C4'-P energy: -16.986 bonds (distance) P-C4' energy: -23.870 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -19.301 tors. eta vs tors. theta energy: -48.439 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -490.942282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.942282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.542506 (E_RNA) where: Base-Base interactions energy: -361.671 where: short stacking energy: -128.439 Base-Backbone interact. energy: 0.476 local terms energy: -134.348120 where: bonds (distance) C4'-P energy: -21.761 bonds (distance) P-C4' energy: -27.711 flat angles C4'-P-C4' energy: -27.557 flat angles P-C4'-P energy: -17.823 tors. eta vs tors. theta energy: -39.495 Dist. restrs. and SS energy: 4.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -452.233404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.233404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.242626 (E_RNA) where: Base-Base interactions energy: -334.490 where: short stacking energy: -127.999 Base-Backbone interact. energy: 1.805 local terms energy: -123.558421 where: bonds (distance) C4'-P energy: -20.675 bonds (distance) P-C4' energy: -20.802 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -18.741 tors. eta vs tors. theta energy: -33.495 Dist. restrs. and SS energy: 4.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -599.862013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.862013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.118807 (E_RNA) where: Base-Base interactions energy: -432.738 where: short stacking energy: -165.137 Base-Backbone interact. energy: -0.000 local terms energy: -167.381003 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -34.634 flat angles P-C4'-P energy: -26.961 tors. eta vs tors. theta energy: -52.231 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -592.395344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.395344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.637409 (E_RNA) where: Base-Base interactions energy: -428.962 where: short stacking energy: -166.657 Base-Backbone interact. energy: -0.587 local terms energy: -163.088151 where: bonds (distance) C4'-P energy: -24.866 bonds (distance) P-C4' energy: -27.163 flat angles C4'-P-C4' energy: -34.824 flat angles P-C4'-P energy: -24.017 tors. eta vs tors. theta energy: -52.218 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -576.713129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.713129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.420303 (E_RNA) where: Base-Base interactions energy: -423.445 where: short stacking energy: -163.294 Base-Backbone interact. energy: -0.076 local terms energy: -153.950702 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -24.333 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -50.360 Dist. restrs. and SS energy: 0.707 (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: 4 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -580.016244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.016244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.527786 (E_RNA) where: Base-Base interactions energy: -421.777 where: short stacking energy: -163.207 Base-Backbone interact. energy: -0.579 local terms energy: -158.172179 where: bonds (distance) C4'-P energy: -27.055 bonds (distance) P-C4' energy: -28.997 flat angles C4'-P-C4' energy: -30.505 flat angles P-C4'-P energy: -18.890 tors. eta vs tors. theta energy: -52.726 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -571.530548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.530548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.719956 (E_RNA) where: Base-Base interactions energy: -422.746 where: short stacking energy: -159.861 Base-Backbone interact. energy: -0.001 local terms energy: -148.972217 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -24.025 flat angles C4'-P-C4' energy: -28.242 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -49.861 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: 1 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -572.032654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.032654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.529784 (E_RNA) where: Base-Base interactions energy: -414.737 where: short stacking energy: -156.824 Base-Backbone interact. energy: -0.413 local terms energy: -157.380488 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -28.404 flat angles C4'-P-C4' energy: -33.988 flat angles P-C4'-P energy: -19.918 tors. eta vs tors. theta energy: -51.578 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: 5 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -547.014156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.014156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.826043 (E_RNA) where: Base-Base interactions energy: -398.632 where: short stacking energy: -155.297 Base-Backbone interact. energy: -0.042 local terms energy: -149.151923 where: bonds (distance) C4'-P energy: -30.396 bonds (distance) P-C4' energy: -23.795 flat angles C4'-P-C4' energy: -27.173 flat angles P-C4'-P energy: -20.187 tors. eta vs tors. theta energy: -47.601 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: 2 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -550.238225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.238225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.944257 (E_RNA) where: Base-Base interactions energy: -396.698 where: short stacking energy: -157.175 Base-Backbone interact. energy: -0.004 local terms energy: -154.622987 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -27.196 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -50.263 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -489.781908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.781908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.870591 (E_RNA) where: Base-Base interactions energy: -367.434 where: short stacking energy: -133.730 Base-Backbone interact. energy: 3.832 local terms energy: -129.268585 where: bonds (distance) C4'-P energy: -19.353 bonds (distance) P-C4' energy: -22.133 flat angles C4'-P-C4' energy: -29.066 flat angles P-C4'-P energy: -18.722 tors. eta vs tors. theta energy: -39.994 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: 7 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -452.855953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.855953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.309492 (E_RNA) where: Base-Base interactions energy: -332.779 where: short stacking energy: -122.885 Base-Backbone interact. energy: 0.098 local terms energy: -123.628676 where: bonds (distance) C4'-P energy: -17.959 bonds (distance) P-C4' energy: -21.477 flat angles C4'-P-C4' energy: -30.856 flat angles P-C4'-P energy: -20.753 tors. eta vs tors. theta energy: -32.584 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: 9 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -594.568428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.568428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.788769 (E_RNA) where: Base-Base interactions energy: -432.654 where: short stacking energy: -165.592 Base-Backbone interact. energy: -0.157 local terms energy: -161.977987 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -28.868 flat angles C4'-P-C4' energy: -30.003 flat angles P-C4'-P energy: -25.051 tors. eta vs tors. theta energy: -52.104 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -588.549034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.549034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.704969 (E_RNA) where: Base-Base interactions energy: -430.624 where: short stacking energy: -168.250 Base-Backbone interact. energy: -0.001 local terms energy: -158.532577 where: bonds (distance) C4'-P energy: -27.163 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -33.060 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -50.766 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.452 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -580.496537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.496537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.741802 (E_RNA) where: Base-Base interactions energy: -415.329 where: short stacking energy: -159.607 Base-Backbone interact. energy: -0.000 local terms energy: -166.002339 where: bonds (distance) C4'-P energy: -27.225 bonds (distance) P-C4' energy: -28.306 flat angles C4'-P-C4' energy: -34.963 flat angles P-C4'-P energy: -25.449 tors. eta vs tors. theta energy: -50.059 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.590 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -566.772330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.772330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.157723 (E_RNA) where: Base-Base interactions energy: -417.440 where: short stacking energy: -160.968 Base-Backbone interact. energy: -0.244 local terms energy: -149.473675 where: bonds (distance) C4'-P energy: -18.111 bonds (distance) P-C4' energy: -26.939 flat angles C4'-P-C4' energy: -28.157 flat angles P-C4'-P energy: -26.091 tors. eta vs tors. theta energy: -50.176 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -577.367123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.367123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.574768 (E_RNA) where: Base-Base interactions energy: -418.075 where: short stacking energy: -160.859 Base-Backbone interact. energy: -0.576 local terms energy: -158.923798 where: bonds (distance) C4'-P energy: -21.168 bonds (distance) P-C4' energy: -32.044 flat angles C4'-P-C4' energy: -30.718 flat angles P-C4'-P energy: -25.552 tors. eta vs tors. theta energy: -49.442 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -567.427762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.427762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.651301 (E_RNA) where: Base-Base interactions energy: -409.793 where: short stacking energy: -156.652 Base-Backbone interact. energy: -0.005 local terms energy: -157.852827 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -29.688 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -26.292 tors. eta vs tors. theta energy: -48.283 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: 1 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -552.526104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.526104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.610619 (E_RNA) where: Base-Base interactions energy: -394.368 where: short stacking energy: -146.608 Base-Backbone interact. energy: -0.043 local terms energy: -158.199992 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -31.252 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -21.158 tors. eta vs tors. theta energy: -48.331 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: 8, replica: 2 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -546.849339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.849339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.396657 (E_RNA) where: Base-Base interactions energy: -416.200 where: short stacking energy: -162.473 Base-Backbone interact. energy: -0.125 local terms energy: -131.072378 where: bonds (distance) C4'-P energy: -15.756 bonds (distance) P-C4' energy: -21.040 flat angles C4'-P-C4' energy: -24.030 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -49.352 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: 9, replica: 8 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -492.780320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.780320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.048010 (E_RNA) where: Base-Base interactions energy: -363.686 where: short stacking energy: -134.523 Base-Backbone interact. energy: -0.641 local terms energy: -131.721781 where: bonds (distance) C4'-P energy: -20.876 bonds (distance) P-C4' energy: -31.045 flat angles C4'-P-C4' energy: -26.250 flat angles P-C4'-P energy: -15.527 tors. eta vs tors. theta energy: -38.024 Dist. restrs. and SS energy: 3.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -465.395039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.395039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.271988 (E_RNA) where: Base-Base interactions energy: -347.383 where: short stacking energy: -133.749 Base-Backbone interact. energy: -0.409 local terms energy: -120.479508 where: bonds (distance) C4'-P energy: -19.649 bonds (distance) P-C4' energy: -19.674 flat angles C4'-P-C4' energy: -22.871 flat angles P-C4'-P energy: -18.894 tors. eta vs tors. theta energy: -39.392 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: 1, replica: 6 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -596.560284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.560284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.869652 (E_RNA) where: Base-Base interactions energy: -434.090 where: short stacking energy: -169.754 Base-Backbone interact. energy: -0.001 local terms energy: -162.779093 where: bonds (distance) C4'-P energy: -26.286 bonds (distance) P-C4' energy: -31.403 flat angles C4'-P-C4' energy: -33.408 flat angles P-C4'-P energy: -24.853 tors. eta vs tors. theta energy: -46.829 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -591.339894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.339894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.476603 (E_RNA) where: Base-Base interactions energy: -436.128 where: short stacking energy: -169.679 Base-Backbone interact. energy: -0.003 local terms energy: -155.345364 where: bonds (distance) C4'-P energy: -20.586 bonds (distance) P-C4' energy: -30.765 flat angles C4'-P-C4' energy: -29.738 flat angles P-C4'-P energy: -23.350 tors. eta vs tors. theta energy: -50.907 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: 3 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -580.002238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.002238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.338349 (E_RNA) where: Base-Base interactions energy: -418.221 where: short stacking energy: -160.555 Base-Backbone interact. energy: -0.004 local terms energy: -162.113940 where: bonds (distance) C4'-P energy: -27.543 bonds (distance) P-C4' energy: -28.682 flat angles C4'-P-C4' energy: -31.570 flat angles P-C4'-P energy: -23.925 tors. eta vs tors. theta energy: -50.394 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -566.820512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.820512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.449351 (E_RNA) where: Base-Base interactions energy: -407.121 where: short stacking energy: -162.994 Base-Backbone interact. energy: -0.283 local terms energy: -160.044986 where: bonds (distance) C4'-P energy: -27.779 bonds (distance) P-C4' energy: -27.582 flat angles C4'-P-C4' energy: -32.827 flat angles P-C4'-P energy: -23.774 tors. eta vs tors. theta energy: -48.083 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: 5, replica: 5 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -576.058588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.058588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.351604 (E_RNA) where: Base-Base interactions energy: -418.146 where: short stacking energy: -162.020 Base-Backbone interact. energy: -0.003 local terms energy: -158.202771 where: bonds (distance) C4'-P energy: -25.345 bonds (distance) P-C4' energy: -25.556 flat angles C4'-P-C4' energy: -32.634 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -52.071 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -573.882572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.882572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.284684 (E_RNA) where: Base-Base interactions energy: -413.954 where: short stacking energy: -159.058 Base-Backbone interact. energy: -0.001 local terms energy: -160.330070 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -26.455 flat angles C4'-P-C4' energy: -31.470 flat angles P-C4'-P energy: -26.293 tors. eta vs tors. theta energy: -50.569 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -544.631613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.631613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.654781 (E_RNA) where: Base-Base interactions energy: -403.493 where: short stacking energy: -155.650 Base-Backbone interact. energy: -0.001 local terms energy: -142.406292 where: bonds (distance) C4'-P energy: -20.821 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -30.437 flat angles P-C4'-P energy: -18.821 tors. eta vs tors. theta energy: -46.952 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -545.402414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.402414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.631106 (E_RNA) where: Base-Base interactions energy: -412.075 where: short stacking energy: -154.060 Base-Backbone interact. energy: -0.005 local terms energy: -133.551844 where: bonds (distance) C4'-P energy: -27.244 bonds (distance) P-C4' energy: -12.683 flat angles C4'-P-C4' energy: -28.438 flat angles P-C4'-P energy: -16.055 tors. eta vs tors. theta energy: -49.131 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -493.030043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.030043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.849297 (E_RNA) where: Base-Base interactions energy: -372.699 where: short stacking energy: -135.713 Base-Backbone interact. energy: -0.437 local terms energy: -122.713831 where: bonds (distance) C4'-P energy: -15.677 bonds (distance) P-C4' energy: -28.653 flat angles C4'-P-C4' energy: -29.231 flat angles P-C4'-P energy: -12.905 tors. eta vs tors. theta energy: -36.248 Dist. restrs. and SS energy: 2.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -491.274482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.274482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.516063 (E_RNA) where: Base-Base interactions energy: -362.375 where: short stacking energy: -125.758 Base-Backbone interact. energy: 0.216 local terms energy: -131.357268 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -20.924 flat angles C4'-P-C4' energy: -26.939 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -35.152 Dist. restrs. and SS energy: 2.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -596.001657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.001657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.364071 (E_RNA) where: Base-Base interactions energy: -431.782 where: short stacking energy: -164.242 Base-Backbone interact. energy: -0.003 local terms energy: -164.579293 where: bonds (distance) C4'-P energy: -28.333 bonds (distance) P-C4' energy: -31.285 flat angles C4'-P-C4' energy: -34.850 flat angles P-C4'-P energy: -19.100 tors. eta vs tors. theta energy: -51.012 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -583.930981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.930981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.088909 (E_RNA) where: Base-Base interactions energy: -420.966 where: short stacking energy: -161.231 Base-Backbone interact. energy: -0.008 local terms energy: -163.114027 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -27.535 flat angles C4'-P-C4' energy: -34.048 flat angles P-C4'-P energy: -27.543 tors. eta vs tors. theta energy: -48.525 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: 9 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -578.438320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.438320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.628499 (E_RNA) where: Base-Base interactions energy: -422.245 where: short stacking energy: -163.097 Base-Backbone interact. energy: -0.001 local terms energy: -156.382074 where: bonds (distance) C4'-P energy: -18.975 bonds (distance) P-C4' energy: -31.400 flat angles C4'-P-C4' energy: -29.610 flat angles P-C4'-P energy: -26.119 tors. eta vs tors. theta energy: -50.277 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -575.334716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.334716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.613462 (E_RNA) where: Base-Base interactions energy: -417.912 where: short stacking energy: -163.972 Base-Backbone interact. energy: -0.041 local terms energy: -157.660032 where: bonds (distance) C4'-P energy: -28.491 bonds (distance) P-C4' energy: -25.334 flat angles C4'-P-C4' energy: -30.519 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -51.032 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: 10 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -567.216048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.216048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.991289 (E_RNA) where: Base-Base interactions energy: -422.486 where: short stacking energy: -159.439 Base-Backbone interact. energy: -0.241 local terms energy: -146.210924 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -21.237 flat angles C4'-P-C4' energy: -26.117 flat angles P-C4'-P energy: -25.143 tors. eta vs tors. theta energy: -48.951 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.947 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -568.162676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.162676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.690489 (E_RNA) where: Base-Base interactions energy: -402.553 where: short stacking energy: -158.162 Base-Backbone interact. energy: -0.002 local terms energy: -166.135063 where: bonds (distance) C4'-P energy: -30.643 bonds (distance) P-C4' energy: -30.247 flat angles C4'-P-C4' energy: -30.617 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -50.340 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: 2 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -553.888664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.888664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.554745 (E_RNA) where: Base-Base interactions energy: -400.030 where: short stacking energy: -156.478 Base-Backbone interact. energy: -0.002 local terms energy: -154.522767 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -23.128 flat angles C4'-P-C4' energy: -33.378 flat angles P-C4'-P energy: -24.609 tors. eta vs tors. theta energy: -49.972 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -538.386935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.386935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.012807 (E_RNA) where: Base-Base interactions energy: -397.581 where: short stacking energy: -150.250 Base-Backbone interact. energy: -0.292 local terms energy: -141.139470 where: bonds (distance) C4'-P energy: -28.445 bonds (distance) P-C4' energy: -18.935 flat angles C4'-P-C4' energy: -25.364 flat angles P-C4'-P energy: -18.886 tors. eta vs tors. theta energy: -49.510 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -490.351715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.351715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.017333 (E_RNA) where: Base-Base interactions energy: -374.557 where: short stacking energy: -134.722 Base-Backbone interact. energy: -0.653 local terms energy: -116.807460 where: bonds (distance) C4'-P energy: -14.934 bonds (distance) P-C4' energy: -23.724 flat angles C4'-P-C4' energy: -28.033 flat angles P-C4'-P energy: -15.716 tors. eta vs tors. theta energy: -34.401 Dist. restrs. and SS energy: 1.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -477.715654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.715654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.967231 (E_RNA) where: Base-Base interactions energy: -343.034 where: short stacking energy: -124.348 Base-Backbone interact. energy: -1.566 local terms energy: -137.367141 where: bonds (distance) C4'-P energy: -25.871 bonds (distance) P-C4' energy: -22.228 flat angles C4'-P-C4' energy: -29.706 flat angles P-C4'-P energy: -24.110 tors. eta vs tors. theta energy: -35.453 Dist. restrs. and SS energy: 4.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -598.199735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.199735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.303692 (E_RNA) where: Base-Base interactions energy: -429.087 where: short stacking energy: -167.375 Base-Backbone interact. energy: -0.001 local terms energy: -169.216668 where: bonds (distance) C4'-P energy: -29.516 bonds (distance) P-C4' energy: -32.820 flat angles C4'-P-C4' energy: -31.442 flat angles P-C4'-P energy: -25.051 tors. eta vs tors. theta energy: -50.388 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: 6 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -587.730994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.730994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.205402 (E_RNA) where: Base-Base interactions energy: -430.755 where: short stacking energy: -165.090 Base-Backbone interact. energy: -0.008 local terms energy: -157.443066 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -27.612 flat angles C4'-P-C4' energy: -27.491 flat angles P-C4'-P energy: -26.391 tors. eta vs tors. theta energy: -49.557 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: 3, replica: 5 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -580.424557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.424557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.538544 (E_RNA) where: Base-Base interactions energy: -416.173 where: short stacking energy: -160.630 Base-Backbone interact. energy: -0.003 local terms energy: -164.362589 where: bonds (distance) C4'-P energy: -29.477 bonds (distance) P-C4' energy: -29.388 flat angles C4'-P-C4' energy: -28.728 flat angles P-C4'-P energy: -26.939 tors. eta vs tors. theta energy: -49.830 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -573.023362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.023362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.361670 (E_RNA) where: Base-Base interactions energy: -417.783 where: short stacking energy: -158.300 Base-Backbone interact. energy: -0.002 local terms energy: -155.576817 where: bonds (distance) C4'-P energy: -23.438 bonds (distance) P-C4' energy: -31.456 flat angles C4'-P-C4' energy: -28.088 flat angles P-C4'-P energy: -23.233 tors. eta vs tors. theta energy: -49.362 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -558.837311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.837311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.949319 (E_RNA) where: Base-Base interactions energy: -417.149 where: short stacking energy: -163.020 Base-Backbone interact. energy: -0.280 local terms energy: -141.520369 where: bonds (distance) C4'-P energy: -22.141 bonds (distance) P-C4' energy: -24.484 flat angles C4'-P-C4' energy: -28.446 flat angles P-C4'-P energy: -21.382 tors. eta vs tors. theta energy: -45.068 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: 4 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -562.980431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.980431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.340563 (E_RNA) where: Base-Base interactions energy: -418.419 where: short stacking energy: -163.388 Base-Backbone interact. energy: -0.019 local terms energy: -144.902309 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -27.798 flat angles C4'-P-C4' energy: -23.855 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -48.382 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: 1 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -544.173633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.173633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.362399 (E_RNA) where: Base-Base interactions energy: -409.469 where: short stacking energy: -149.631 Base-Backbone interact. energy: -0.043 local terms energy: -134.850822 where: bonds (distance) C4'-P energy: -23.599 bonds (distance) P-C4' energy: -19.750 flat angles C4'-P-C4' energy: -25.345 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -46.118 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -541.062561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.062561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.312990 (E_RNA) where: Base-Base interactions energy: -408.301 where: short stacking energy: -151.388 Base-Backbone interact. energy: -0.123 local terms energy: -132.889704 where: bonds (distance) C4'-P energy: -19.611 bonds (distance) P-C4' energy: -14.433 flat angles C4'-P-C4' energy: -27.942 flat angles P-C4'-P energy: -23.024 tors. eta vs tors. theta energy: -47.880 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -484.963037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.963037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.583910 (E_RNA) where: Base-Base interactions energy: -360.801 where: short stacking energy: -133.185 Base-Backbone interact. energy: 0.100 local terms energy: -130.883134 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -24.772 flat angles C4'-P-C4' energy: -26.074 flat angles P-C4'-P energy: -18.063 tors. eta vs tors. theta energy: -39.142 Dist. restrs. and SS energy: 6.621 (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: 340 Temperature: 1.350000 Total energy: -488.236519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.236519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.386596 (E_RNA) where: Base-Base interactions energy: -364.032 where: short stacking energy: -135.765 Base-Backbone interact. energy: -0.300 local terms energy: -128.053716 where: bonds (distance) C4'-P energy: -16.432 bonds (distance) P-C4' energy: -22.512 flat angles C4'-P-C4' energy: -27.991 flat angles P-C4'-P energy: -19.621 tors. eta vs tors. theta energy: -41.498 Dist. restrs. and SS energy: 4.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -588.128324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.128324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.365398 (E_RNA) where: Base-Base interactions energy: -427.627 where: short stacking energy: -170.866 Base-Backbone interact. energy: -0.001 local terms energy: -161.216277 where: bonds (distance) C4'-P energy: -18.782 bonds (distance) P-C4' energy: -33.263 flat angles C4'-P-C4' energy: -33.636 flat angles P-C4'-P energy: -27.412 tors. eta vs tors. theta energy: -48.124 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.479 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -587.190498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.190498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.320072 (E_RNA) where: Base-Base interactions energy: -429.720 where: short stacking energy: -166.494 Base-Backbone interact. energy: -0.001 local terms energy: -157.599047 where: bonds (distance) C4'-P energy: -27.076 bonds (distance) P-C4' energy: -26.041 flat angles C4'-P-C4' energy: -27.327 flat angles P-C4'-P energy: -26.488 tors. eta vs tors. theta energy: -50.667 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: 341 Temperature: 1.000000 Total energy: -584.385625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.385625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.730295 (E_RNA) where: Base-Base interactions energy: -420.786 where: short stacking energy: -163.357 Base-Backbone interact. energy: -0.001 local terms energy: -163.942948 where: bonds (distance) C4'-P energy: -27.705 bonds (distance) P-C4' energy: -29.417 flat angles C4'-P-C4' energy: -30.489 flat angles P-C4'-P energy: -25.059 tors. eta vs tors. theta energy: -51.274 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -573.711133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.711133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.820394 (E_RNA) where: Base-Base interactions energy: -426.929 where: short stacking energy: -163.617 Base-Backbone interact. energy: -0.004 local terms energy: -147.298345 where: bonds (distance) C4'-P energy: -25.126 bonds (distance) P-C4' energy: -24.263 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -48.780 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.411 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -573.191571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.191571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.518458 (E_RNA) where: Base-Base interactions energy: -418.498 where: short stacking energy: -155.756 Base-Backbone interact. energy: -0.003 local terms energy: -155.017436 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -30.494 flat angles C4'-P-C4' energy: -26.952 flat angles P-C4'-P energy: -20.330 tors. eta vs tors. theta energy: -50.436 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: 4 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -572.361054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.361054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.785117 (E_RNA) where: Base-Base interactions energy: -418.728 where: short stacking energy: -164.073 Base-Backbone interact. energy: -0.049 local terms energy: -154.008214 where: bonds (distance) C4'-P energy: -29.931 bonds (distance) P-C4' energy: -24.085 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -18.144 tors. eta vs tors. theta energy: -50.193 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: 341 Temperature: 1.200000 Total energy: -542.640951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.640951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.241086 (E_RNA) where: Base-Base interactions energy: -396.183 where: short stacking energy: -151.627 Base-Backbone interact. energy: -0.002 local terms energy: -147.056431 where: bonds (distance) C4'-P energy: -18.700 bonds (distance) P-C4' energy: -30.396 flat angles C4'-P-C4' energy: -27.424 flat angles P-C4'-P energy: -25.131 tors. eta vs tors. theta energy: -45.406 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: 8, replica: 8 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -501.016777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.016777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.887137 (E_RNA) where: Base-Base interactions energy: -383.063 where: short stacking energy: -136.030 Base-Backbone interact. energy: 3.333 local terms energy: -122.157382 where: bonds (distance) C4'-P energy: -15.787 bonds (distance) P-C4' energy: -22.039 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -16.813 tors. eta vs tors. theta energy: -37.629 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -534.892173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.892173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.323725 (E_RNA) where: Base-Base interactions energy: -386.971 where: short stacking energy: -146.090 Base-Backbone interact. energy: -0.000 local terms energy: -148.352226 where: bonds (distance) C4'-P energy: -30.097 bonds (distance) P-C4' energy: -20.233 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -20.178 tors. eta vs tors. theta energy: -46.659 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: 10, replica: 7 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -478.147814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.147814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.791352 (E_RNA) where: Base-Base interactions energy: -356.262 where: short stacking energy: -129.954 Base-Backbone interact. energy: 4.238 local terms energy: -126.768126 where: bonds (distance) C4'-P energy: -25.615 bonds (distance) P-C4' energy: -26.748 flat angles C4'-P-C4' energy: -25.100 flat angles P-C4'-P energy: -12.792 tors. eta vs tors. theta energy: -36.513 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: 6 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -596.399118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.399118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.479934 (E_RNA) where: Base-Base interactions energy: -431.154 where: short stacking energy: -164.208 Base-Backbone interact. energy: -0.001 local terms energy: -165.325057 where: bonds (distance) C4'-P energy: -27.343 bonds (distance) P-C4' energy: -30.491 flat angles C4'-P-C4' energy: -30.115 flat angles P-C4'-P energy: -26.871 tors. eta vs tors. theta energy: -50.505 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: 3 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -587.663411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.663411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.295416 (E_RNA) where: Base-Base interactions energy: -434.232 where: short stacking energy: -165.872 Base-Backbone interact. energy: -0.003 local terms energy: -156.753309 where: bonds (distance) C4'-P energy: -28.326 bonds (distance) P-C4' energy: -24.477 flat angles C4'-P-C4' energy: -32.745 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -49.174 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.693 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -585.882853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.882853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.326034 (E_RNA) where: Base-Base interactions energy: -419.575 where: short stacking energy: -164.049 Base-Backbone interact. energy: -0.045 local terms energy: -166.706250 where: bonds (distance) C4'-P energy: -26.577 bonds (distance) P-C4' energy: -31.266 flat angles C4'-P-C4' energy: -34.283 flat angles P-C4'-P energy: -22.643 tors. eta vs tors. theta energy: -51.937 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: 4, replica: 10 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -566.897833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.897833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.297022 (E_RNA) where: Base-Base interactions energy: -420.970 where: short stacking energy: -158.908 Base-Backbone interact. energy: -0.290 local terms energy: -146.036481 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -23.398 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -19.426 tors. eta vs tors. theta energy: -47.445 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -571.356644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.356644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.092457 (E_RNA) where: Base-Base interactions energy: -405.638 where: short stacking energy: -161.093 Base-Backbone interact. energy: -0.001 local terms energy: -166.453588 where: bonds (distance) C4'-P energy: -28.590 bonds (distance) P-C4' energy: -29.981 flat angles C4'-P-C4' energy: -30.374 flat angles P-C4'-P energy: -26.252 tors. eta vs tors. theta energy: -51.257 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -552.697177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.697177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.062969 (E_RNA) where: Base-Base interactions energy: -405.476 where: short stacking energy: -156.459 Base-Backbone interact. energy: -0.001 local terms energy: -147.585314 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -19.850 flat angles C4'-P-C4' energy: -28.441 flat angles P-C4'-P energy: -24.463 tors. eta vs tors. theta energy: -49.727 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: 1 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -541.531784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.531784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.918408 (E_RNA) where: Base-Base interactions energy: -389.980 where: short stacking energy: -151.992 Base-Backbone interact. energy: -0.010 local terms energy: -151.928638 where: bonds (distance) C4'-P energy: -26.033 bonds (distance) P-C4' energy: -28.769 flat angles C4'-P-C4' energy: -27.706 flat angles P-C4'-P energy: -20.911 tors. eta vs tors. theta energy: -48.509 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -493.202813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.202813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.023193 (E_RNA) where: Base-Base interactions energy: -380.965 where: short stacking energy: -143.878 Base-Backbone interact. energy: -1.311 local terms energy: -113.746874 where: bonds (distance) C4'-P energy: -21.395 bonds (distance) P-C4' energy: -12.565 flat angles C4'-P-C4' energy: -22.426 flat angles P-C4'-P energy: -18.764 tors. eta vs tors. theta energy: -38.597 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: 7 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -483.036795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.036795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.409831 (E_RNA) where: Base-Base interactions energy: -369.199 where: short stacking energy: -124.742 Base-Backbone interact. energy: -0.987 local terms energy: -113.224358 where: bonds (distance) C4'-P energy: -18.218 bonds (distance) P-C4' energy: -18.354 flat angles C4'-P-C4' energy: -22.657 flat angles P-C4'-P energy: -18.319 tors. eta vs tors. theta energy: -35.677 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -536.758494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.758494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.847582 (E_RNA) where: Base-Base interactions energy: -388.513 where: short stacking energy: -149.082 Base-Backbone interact. energy: -0.003 local terms energy: -148.530685 where: bonds (distance) C4'-P energy: -21.018 bonds (distance) P-C4' energy: -26.324 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -24.190 tors. eta vs tors. theta energy: -47.759 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -600.424954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.424954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.568348 (E_RNA) where: Base-Base interactions energy: -437.300 where: short stacking energy: -166.850 Base-Backbone interact. energy: -0.000 local terms energy: -163.267831 where: bonds (distance) C4'-P energy: -25.740 bonds (distance) P-C4' energy: -30.767 flat angles C4'-P-C4' energy: -30.971 flat angles P-C4'-P energy: -27.076 tors. eta vs tors. theta energy: -48.714 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: 343 Temperature: 0.950000 Total energy: -589.023480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.023480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.713934 (E_RNA) where: Base-Base interactions energy: -421.181 where: short stacking energy: -162.273 Base-Backbone interact. energy: -0.042 local terms energy: -168.491106 where: bonds (distance) C4'-P energy: -29.853 bonds (distance) P-C4' energy: -29.463 flat angles C4'-P-C4' energy: -34.819 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -50.497 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: 3, replica: 3 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -574.092828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.092828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.168748 (E_RNA) where: Base-Base interactions energy: -428.504 where: short stacking energy: -168.097 Base-Backbone interact. energy: -0.159 local terms energy: -145.505553 where: bonds (distance) C4'-P energy: -23.417 bonds (distance) P-C4' energy: -24.308 flat angles C4'-P-C4' energy: -27.068 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -48.876 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: 4 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -577.026779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.026779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.453488 (E_RNA) where: Base-Base interactions energy: -420.368 where: short stacking energy: -162.938 Base-Backbone interact. energy: -0.001 local terms energy: -157.084673 where: bonds (distance) C4'-P energy: -20.298 bonds (distance) P-C4' energy: -29.445 flat angles C4'-P-C4' energy: -30.176 flat angles P-C4'-P energy: -26.547 tors. eta vs tors. theta energy: -50.619 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -560.015576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.015576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.282859 (E_RNA) where: Base-Base interactions energy: -406.090 where: short stacking energy: -154.965 Base-Backbone interact. energy: -0.004 local terms energy: -154.187926 where: bonds (distance) C4'-P energy: -25.760 bonds (distance) P-C4' energy: -26.892 flat angles C4'-P-C4' energy: -27.813 flat angles P-C4'-P energy: -24.859 tors. eta vs tors. theta energy: -48.864 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: 9 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -567.974047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.974047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.383312 (E_RNA) where: Base-Base interactions energy: -415.197 where: short stacking energy: -161.653 Base-Backbone interact. energy: -0.003 local terms energy: -153.183498 where: bonds (distance) C4'-P energy: -27.771 bonds (distance) P-C4' energy: -21.740 flat angles C4'-P-C4' energy: -30.134 flat angles P-C4'-P energy: -24.048 tors. eta vs tors. theta energy: -49.491 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: 1 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -564.453940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.453940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.820434 (E_RNA) where: Base-Base interactions energy: -406.861 where: short stacking energy: -153.620 Base-Backbone interact. energy: -0.055 local terms energy: -157.903820 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -26.347 flat angles C4'-P-C4' energy: -31.292 flat angles P-C4'-P energy: -24.919 tors. eta vs tors. theta energy: -49.437 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: 7 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -492.145865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.145865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.144813 (E_RNA) where: Base-Base interactions energy: -364.931 where: short stacking energy: -132.927 Base-Backbone interact. energy: -1.300 local terms energy: -126.914134 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -22.833 flat angles C4'-P-C4' energy: -24.301 flat angles P-C4'-P energy: -18.332 tors. eta vs tors. theta energy: -38.195 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -492.102900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.102900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.685058 (E_RNA) where: Base-Base interactions energy: -375.691 where: short stacking energy: -138.876 Base-Backbone interact. energy: -0.211 local terms energy: -118.782828 where: bonds (distance) C4'-P energy: -20.648 bonds (distance) P-C4' energy: -16.953 flat angles C4'-P-C4' energy: -24.427 flat angles P-C4'-P energy: -17.979 tors. eta vs tors. theta energy: -38.776 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: 2 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -538.719236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.719236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.717123 (E_RNA) where: Base-Base interactions energy: -399.076 where: short stacking energy: -158.071 Base-Backbone interact. energy: -0.242 local terms energy: -140.399246 where: bonds (distance) C4'-P energy: -17.558 bonds (distance) P-C4' energy: -24.694 flat angles C4'-P-C4' energy: -26.688 flat angles P-C4'-P energy: -22.151 tors. eta vs tors. theta energy: -49.307 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -590.249355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.249355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.456976 (E_RNA) where: Base-Base interactions energy: -430.139 where: short stacking energy: -164.799 Base-Backbone interact. energy: -0.414 local terms energy: -159.904087 where: bonds (distance) C4'-P energy: -22.232 bonds (distance) P-C4' energy: -29.791 flat angles C4'-P-C4' energy: -32.925 flat angles P-C4'-P energy: -25.970 tors. eta vs tors. theta energy: -48.987 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -594.498557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.498557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.588151 (E_RNA) where: Base-Base interactions energy: -433.053 where: short stacking energy: -167.962 Base-Backbone interact. energy: -0.000 local terms energy: -161.535289 where: bonds (distance) C4'-P energy: -23.441 bonds (distance) P-C4' energy: -32.818 flat angles C4'-P-C4' energy: -32.374 flat angles P-C4'-P energy: -24.900 tors. eta vs tors. theta energy: -48.003 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -584.608151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.608151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.861705 (E_RNA) where: Base-Base interactions energy: -419.696 where: short stacking energy: -155.237 Base-Backbone interact. energy: -0.005 local terms energy: -165.160580 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -32.771 flat angles C4'-P-C4' energy: -30.330 flat angles P-C4'-P energy: -28.598 tors. eta vs tors. theta energy: -50.001 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -562.249381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.249381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.638990 (E_RNA) where: Base-Base interactions energy: -418.511 where: short stacking energy: -158.556 Base-Backbone interact. energy: -0.001 local terms energy: -144.127160 where: bonds (distance) C4'-P energy: -25.475 bonds (distance) P-C4' energy: -25.740 flat angles C4'-P-C4' energy: -29.318 flat angles P-C4'-P energy: -14.496 tors. eta vs tors. theta energy: -49.098 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: 9 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -564.548660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.548660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.353196 (E_RNA) where: Base-Base interactions energy: -419.877 where: short stacking energy: -163.576 Base-Backbone interact. energy: -0.002 local terms energy: -145.473626 where: bonds (distance) C4'-P energy: -19.715 bonds (distance) P-C4' energy: -22.607 flat angles C4'-P-C4' energy: -26.904 flat angles P-C4'-P energy: -27.204 tors. eta vs tors. theta energy: -49.044 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -554.122265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.122265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.000698 (E_RNA) where: Base-Base interactions energy: -419.344 where: short stacking energy: -160.309 Base-Backbone interact. energy: -0.001 local terms energy: -135.656313 where: bonds (distance) C4'-P energy: -20.070 bonds (distance) P-C4' energy: -19.680 flat angles C4'-P-C4' energy: -30.548 flat angles P-C4'-P energy: -18.684 tors. eta vs tors. theta energy: -46.674 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: 7, replica: 7 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -501.485067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.485067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.787980 (E_RNA) where: Base-Base interactions energy: -375.915 where: short stacking energy: -131.379 Base-Backbone interact. energy: 0.613 local terms energy: -130.486344 where: bonds (distance) C4'-P energy: -17.686 bonds (distance) P-C4' energy: -28.812 flat angles C4'-P-C4' energy: -28.850 flat angles P-C4'-P energy: -15.820 tors. eta vs tors. theta energy: -39.319 Dist. restrs. and SS energy: 4.303 (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: 1 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -543.242866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.242866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.485187 (E_RNA) where: Base-Base interactions energy: -394.604 where: short stacking energy: -151.911 Base-Backbone interact. energy: -0.015 local terms energy: -148.866114 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -24.867 flat angles C4'-P-C4' energy: -30.721 flat angles P-C4'-P energy: -18.593 tors. eta vs tors. theta energy: -49.842 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: 9, replica: 2 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -543.910577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.910577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.446917 (E_RNA) where: Base-Base interactions energy: -401.952 where: short stacking energy: -155.397 Base-Backbone interact. energy: -0.001 local terms energy: -142.493116 where: bonds (distance) C4'-P energy: -21.872 bonds (distance) P-C4' energy: -25.256 flat angles C4'-P-C4' energy: -31.584 flat angles P-C4'-P energy: -16.363 tors. eta vs tors. theta energy: -47.418 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: 10, replica: 8 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -474.804101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.804101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.488943 (E_RNA) where: Base-Base interactions energy: -362.524 where: short stacking energy: -125.593 Base-Backbone interact. energy: -0.718 local terms energy: -115.247271 where: bonds (distance) C4'-P energy: -20.965 bonds (distance) P-C4' energy: -15.942 flat angles C4'-P-C4' energy: -20.497 flat angles P-C4'-P energy: -18.073 tors. eta vs tors. theta energy: -39.771 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: 1, replica: 6 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -592.355395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.355395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.803843 (E_RNA) where: Base-Base interactions energy: -423.716 where: short stacking energy: -166.564 Base-Backbone interact. energy: -0.005 local terms energy: -169.082467 where: bonds (distance) C4'-P energy: -28.580 bonds (distance) P-C4' energy: -31.155 flat angles C4'-P-C4' energy: -32.953 flat angles P-C4'-P energy: -26.032 tors. eta vs tors. theta energy: -50.362 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -587.147165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.147165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.348491 (E_RNA) where: Base-Base interactions energy: -421.028 where: short stacking energy: -166.068 Base-Backbone interact. energy: -0.002 local terms energy: -166.318621 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -29.975 flat angles C4'-P-C4' energy: -35.445 flat angles P-C4'-P energy: -23.131 tors. eta vs tors. theta energy: -51.831 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -585.726713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.726713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.838293 (E_RNA) where: Base-Base interactions energy: -424.848 where: short stacking energy: -161.037 Base-Backbone interact. energy: -0.001 local terms energy: -160.989030 where: bonds (distance) C4'-P energy: -26.580 bonds (distance) P-C4' energy: -29.714 flat angles C4'-P-C4' energy: -29.129 flat angles P-C4'-P energy: -24.821 tors. eta vs tors. theta energy: -50.746 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: 345 Temperature: 1.050000 Total energy: -558.403444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.403444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.589464 (E_RNA) where: Base-Base interactions energy: -417.118 where: short stacking energy: -160.040 Base-Backbone interact. energy: -0.012 local terms energy: -141.459219 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -24.058 flat angles C4'-P-C4' energy: -29.776 flat angles P-C4'-P energy: -16.478 tors. eta vs tors. theta energy: -48.863 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -572.346917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.346917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.494171 (E_RNA) where: Base-Base interactions energy: -419.469 where: short stacking energy: -159.865 Base-Backbone interact. energy: -0.001 local terms energy: -153.023425 where: bonds (distance) C4'-P energy: -20.162 bonds (distance) P-C4' energy: -27.478 flat angles C4'-P-C4' energy: -29.066 flat angles P-C4'-P energy: -26.450 tors. eta vs tors. theta energy: -49.867 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: 10 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -556.782478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.782478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.129033 (E_RNA) where: Base-Base interactions energy: -412.163 where: short stacking energy: -157.396 Base-Backbone interact. energy: -0.005 local terms energy: -145.978767 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -25.590 flat angles C4'-P-C4' energy: -30.712 flat angles P-C4'-P energy: -21.763 tors. eta vs tors. theta energy: -44.987 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.018 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -493.566825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.566825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.806670 (E_RNA) where: Base-Base interactions energy: -376.452 where: short stacking energy: -135.073 Base-Backbone interact. energy: 0.699 local terms energy: -120.053626 where: bonds (distance) C4'-P energy: -16.766 bonds (distance) P-C4' energy: -22.390 flat angles C4'-P-C4' energy: -24.057 flat angles P-C4'-P energy: -17.343 tors. eta vs tors. theta energy: -39.497 Dist. restrs. and SS energy: 2.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -551.779977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.779977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.911238 (E_RNA) where: Base-Base interactions energy: -406.915 where: short stacking energy: -153.307 Base-Backbone interact. energy: -0.004 local terms energy: -144.992107 where: bonds (distance) C4'-P energy: -23.063 bonds (distance) P-C4' energy: -14.798 flat angles C4'-P-C4' energy: -34.174 flat angles P-C4'-P energy: -23.475 tors. eta vs tors. theta energy: -49.482 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -551.312657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.312657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.665824 (E_RNA) where: Base-Base interactions energy: -406.621 where: short stacking energy: -158.236 Base-Backbone interact. energy: -0.058 local terms energy: -144.986946 where: bonds (distance) C4'-P energy: -20.394 bonds (distance) P-C4' energy: -23.340 flat angles C4'-P-C4' energy: -29.433 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -49.942 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -488.588957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.588957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.443453 (E_RNA) where: Base-Base interactions energy: -362.059 where: short stacking energy: -135.584 Base-Backbone interact. energy: -0.464 local terms energy: -126.920746 where: bonds (distance) C4'-P energy: -21.967 bonds (distance) P-C4' energy: -20.212 flat angles C4'-P-C4' energy: -27.739 flat angles P-C4'-P energy: -15.602 tors. eta vs tors. theta energy: -41.401 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: 5 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -599.676227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.676227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.230759 (E_RNA) where: Base-Base interactions energy: -438.096 where: short stacking energy: -168.456 Base-Backbone interact. energy: -0.001 local terms energy: -162.134003 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -31.589 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -51.596 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -583.503299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.503299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.693246 (E_RNA) where: Base-Base interactions energy: -423.911 where: short stacking energy: -164.607 Base-Backbone interact. energy: -0.043 local terms energy: -159.739300 where: bonds (distance) C4'-P energy: -28.670 bonds (distance) P-C4' energy: -30.269 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -20.114 tors. eta vs tors. theta energy: -50.840 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -576.304009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.304009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.559348 (E_RNA) where: Base-Base interactions energy: -416.679 where: short stacking energy: -157.818 Base-Backbone interact. energy: -0.043 local terms energy: -159.837408 where: bonds (distance) C4'-P energy: -26.194 bonds (distance) P-C4' energy: -23.125 flat angles C4'-P-C4' energy: -34.136 flat angles P-C4'-P energy: -25.718 tors. eta vs tors. theta energy: -50.664 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -564.089078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.089078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.631530 (E_RNA) where: Base-Base interactions energy: -420.064 where: short stacking energy: -160.315 Base-Backbone interact. energy: -0.001 local terms energy: -145.609169 where: bonds (distance) C4'-P energy: -22.003 bonds (distance) P-C4' energy: -23.506 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -18.506 tors. eta vs tors. theta energy: -51.409 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.042 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -563.950831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.950831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.579644 (E_RNA) where: Base-Base interactions energy: -417.008 where: short stacking energy: -156.938 Base-Backbone interact. energy: -0.397 local terms energy: -147.173970 where: bonds (distance) C4'-P energy: -27.790 bonds (distance) P-C4' energy: -22.489 flat angles C4'-P-C4' energy: -26.988 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -48.173 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -553.432323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.432323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.503575 (E_RNA) where: Base-Base interactions energy: -410.125 where: short stacking energy: -155.987 Base-Backbone interact. energy: -0.001 local terms energy: -143.378029 where: bonds (distance) C4'-P energy: -24.532 bonds (distance) P-C4' energy: -22.289 flat angles C4'-P-C4' energy: -27.159 flat angles P-C4'-P energy: -18.544 tors. eta vs tors. theta energy: -50.854 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: 7, replica: 2 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -555.854977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.854977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.405977 (E_RNA) where: Base-Base interactions energy: -407.435 where: short stacking energy: -156.255 Base-Backbone interact. energy: -0.591 local terms energy: -148.379579 where: bonds (distance) C4'-P energy: -20.186 bonds (distance) P-C4' energy: -27.724 flat angles C4'-P-C4' energy: -28.100 flat angles P-C4'-P energy: -20.766 tors. eta vs tors. theta energy: -51.603 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -493.479537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.479537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.011181 (E_RNA) where: Base-Base interactions energy: -365.527 where: short stacking energy: -132.365 Base-Backbone interact. energy: 0.862 local terms energy: -130.346916 where: bonds (distance) C4'-P energy: -15.204 bonds (distance) P-C4' energy: -21.012 flat angles C4'-P-C4' energy: -32.642 flat angles P-C4'-P energy: -20.362 tors. eta vs tors. theta energy: -41.126 Dist. restrs. and SS energy: 1.532 (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: 1 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -542.674595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.674595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.084386 (E_RNA) where: Base-Base interactions energy: -404.414 where: short stacking energy: -151.593 Base-Backbone interact. energy: -0.122 local terms energy: -138.548141 where: bonds (distance) C4'-P energy: -20.505 bonds (distance) P-C4' energy: -20.049 flat angles C4'-P-C4' energy: -27.108 flat angles P-C4'-P energy: -23.521 tors. eta vs tors. theta energy: -47.364 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: 10, replica: 8 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -476.126944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.126944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.722375 (E_RNA) where: Base-Base interactions energy: -372.172 where: short stacking energy: -136.520 Base-Backbone interact. energy: 0.396 local terms energy: -106.946136 where: bonds (distance) C4'-P energy: -20.663 bonds (distance) P-C4' energy: -6.437 flat angles C4'-P-C4' energy: -27.273 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -32.615 Dist. restrs. and SS energy: 2.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -599.946327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.946327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.073144 (E_RNA) where: Base-Base interactions energy: -433.733 where: short stacking energy: -168.763 Base-Backbone interact. energy: -0.041 local terms energy: -166.299170 where: bonds (distance) C4'-P energy: -27.362 bonds (distance) P-C4' energy: -26.063 flat angles C4'-P-C4' energy: -35.965 flat angles P-C4'-P energy: -25.397 tors. eta vs tors. theta energy: -51.511 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -583.753691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.753691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.557394 (E_RNA) where: Base-Base interactions energy: -427.931 where: short stacking energy: -165.010 Base-Backbone interact. energy: -0.002 local terms energy: -156.624664 where: bonds (distance) C4'-P energy: -25.747 bonds (distance) P-C4' energy: -30.558 flat angles C4'-P-C4' energy: -29.247 flat angles P-C4'-P energy: -21.802 tors. eta vs tors. theta energy: -49.271 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: 3, replica: 4 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -589.192489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.192489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.578373 (E_RNA) where: Base-Base interactions energy: -427.255 where: short stacking energy: -163.442 Base-Backbone interact. energy: -0.076 local terms energy: -162.246682 where: bonds (distance) C4'-P energy: -27.810 bonds (distance) P-C4' energy: -33.858 flat angles C4'-P-C4' energy: -30.013 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -49.431 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: 3 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -571.265961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.265961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.637967 (E_RNA) where: Base-Base interactions energy: -415.915 where: short stacking energy: -157.380 Base-Backbone interact. energy: -0.001 local terms energy: -155.722248 where: bonds (distance) C4'-P energy: -28.854 bonds (distance) P-C4' energy: -31.543 flat angles C4'-P-C4' energy: -26.567 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: -46.491 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -560.968076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.968076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.261526 (E_RNA) where: Base-Base interactions energy: -411.815 where: short stacking energy: -159.299 Base-Backbone interact. energy: -0.001 local terms energy: -149.445702 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -23.472 flat angles C4'-P-C4' energy: -32.187 flat angles P-C4'-P energy: -22.491 tors. eta vs tors. theta energy: -47.404 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -564.866495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.866495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.261595 (E_RNA) where: Base-Base interactions energy: -411.826 where: short stacking energy: -159.265 Base-Backbone interact. energy: -0.002 local terms energy: -153.433898 where: bonds (distance) C4'-P energy: -22.663 bonds (distance) P-C4' energy: -28.217 flat angles C4'-P-C4' energy: -34.137 flat angles P-C4'-P energy: -19.198 tors. eta vs tors. theta energy: -49.219 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: 10 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -542.209605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.209605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.522992 (E_RNA) where: Base-Base interactions energy: -399.318 where: short stacking energy: -149.189 Base-Backbone interact. energy: -0.002 local terms energy: -143.203517 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -21.317 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -16.948 tors. eta vs tors. theta energy: -46.448 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -547.059820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.059820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.752154 (E_RNA) where: Base-Base interactions energy: -402.904 where: short stacking energy: -151.666 Base-Backbone interact. energy: -0.123 local terms energy: -144.725606 where: bonds (distance) C4'-P energy: -20.037 bonds (distance) P-C4' energy: -22.378 flat angles C4'-P-C4' energy: -31.840 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: -49.522 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: 9, replica: 7 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -483.463685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.463685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.752469 (E_RNA) where: Base-Base interactions energy: -364.482 where: short stacking energy: -134.340 Base-Backbone interact. energy: 2.849 local terms energy: -124.119177 where: bonds (distance) C4'-P energy: -16.447 bonds (distance) P-C4' energy: -27.133 flat angles C4'-P-C4' energy: -24.934 flat angles P-C4'-P energy: -14.799 tors. eta vs tors. theta energy: -40.806 Dist. restrs. and SS energy: 2.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -456.915735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.915735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.164166 (E_RNA) where: Base-Base interactions energy: -342.648 where: short stacking energy: -127.753 Base-Backbone interact. energy: -0.623 local terms energy: -118.892940 where: bonds (distance) C4'-P energy: -19.317 bonds (distance) P-C4' energy: -9.936 flat angles C4'-P-C4' energy: -27.902 flat angles P-C4'-P energy: -21.028 tors. eta vs tors. theta energy: -40.710 Dist. restrs. and SS energy: 5.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -593.724433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.724433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.879320 (E_RNA) where: Base-Base interactions energy: -431.265 where: short stacking energy: -168.361 Base-Backbone interact. energy: -0.004 local terms energy: -162.610177 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -32.851 flat angles C4'-P-C4' energy: -32.179 flat angles P-C4'-P energy: -26.229 tors. eta vs tors. theta energy: -47.903 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: 6 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -577.849281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.849281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.040610 (E_RNA) where: Base-Base interactions energy: -427.077 where: short stacking energy: -163.889 Base-Backbone interact. energy: -0.122 local terms energy: -150.841517 where: bonds (distance) C4'-P energy: -19.755 bonds (distance) P-C4' energy: -24.121 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -26.976 tors. eta vs tors. theta energy: -48.439 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: 348 Temperature: 1.000000 Total energy: -575.441103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.441103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.790708 (E_RNA) where: Base-Base interactions energy: -419.165 where: short stacking energy: -163.057 Base-Backbone interact. energy: -0.294 local terms energy: -156.331807 where: bonds (distance) C4'-P energy: -23.090 bonds (distance) P-C4' energy: -30.310 flat angles C4'-P-C4' energy: -30.551 flat angles P-C4'-P energy: -23.274 tors. eta vs tors. theta energy: -49.107 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -576.105580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.105580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.750843 (E_RNA) where: Base-Base interactions energy: -423.064 where: short stacking energy: -162.357 Base-Backbone interact. energy: -0.003 local terms energy: -153.683905 where: bonds (distance) C4'-P energy: -28.831 bonds (distance) P-C4' energy: -23.572 flat angles C4'-P-C4' energy: -30.146 flat angles P-C4'-P energy: -22.496 tors. eta vs tors. theta energy: -48.639 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -565.274594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.274594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.777456 (E_RNA) where: Base-Base interactions energy: -423.473 where: short stacking energy: -167.452 Base-Backbone interact. energy: -0.283 local terms energy: -142.021359 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -24.102 flat angles C4'-P-C4' energy: -24.809 flat angles P-C4'-P energy: -21.259 tors. eta vs tors. theta energy: -46.454 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -559.468388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.468388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.623308 (E_RNA) where: Base-Base interactions energy: -419.051 where: short stacking energy: -157.873 Base-Backbone interact. energy: -0.001 local terms energy: -140.571589 where: bonds (distance) C4'-P energy: -16.358 bonds (distance) P-C4' energy: -26.766 flat angles C4'-P-C4' energy: -26.290 flat angles P-C4'-P energy: -21.617 tors. eta vs tors. theta energy: -49.539 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -549.453538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.453538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.687076 (E_RNA) where: Base-Base interactions energy: -405.082 where: short stacking energy: -156.840 Base-Backbone interact. energy: -0.001 local terms energy: -144.603992 where: bonds (distance) C4'-P energy: -28.404 bonds (distance) P-C4' energy: -21.238 flat angles C4'-P-C4' energy: -27.755 flat angles P-C4'-P energy: -18.771 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: 8, replica: 10 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -543.666384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.666384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.455311 (E_RNA) where: Base-Base interactions energy: -397.329 where: short stacking energy: -148.324 Base-Backbone interact. energy: -0.026 local terms energy: -147.100270 where: bonds (distance) C4'-P energy: -22.845 bonds (distance) P-C4' energy: -29.092 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -15.445 tors. eta vs tors. theta energy: -49.391 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -471.746010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.746010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.651183 (E_RNA) where: Base-Base interactions energy: -359.698 where: short stacking energy: -137.047 Base-Backbone interact. energy: -0.816 local terms energy: -115.137527 where: bonds (distance) C4'-P energy: -12.083 bonds (distance) P-C4' energy: -16.163 flat angles C4'-P-C4' energy: -27.199 flat angles P-C4'-P energy: -18.935 tors. eta vs tors. theta energy: -40.757 Dist. restrs. and SS energy: 3.905 (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: 7 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -470.679122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.679122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.375367 (E_RNA) where: Base-Base interactions energy: -363.069 where: short stacking energy: -132.240 Base-Backbone interact. energy: -0.094 local terms energy: -111.211894 where: bonds (distance) C4'-P energy: -19.208 bonds (distance) P-C4' energy: -12.485 flat angles C4'-P-C4' energy: -26.269 flat angles P-C4'-P energy: -15.423 tors. eta vs tors. theta energy: -37.827 Dist. restrs. and SS energy: 3.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -599.772975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.772975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.011907 (E_RNA) where: Base-Base interactions energy: -432.602 where: short stacking energy: -169.483 Base-Backbone interact. energy: -0.000 local terms energy: -167.409824 where: bonds (distance) C4'-P energy: -26.138 bonds (distance) P-C4' energy: -29.317 flat angles C4'-P-C4' energy: -35.077 flat angles P-C4'-P energy: -26.631 tors. eta vs tors. theta energy: -50.247 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -578.687694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.687694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.087543 (E_RNA) where: Base-Base interactions energy: -425.340 where: short stacking energy: -162.186 Base-Backbone interact. energy: -0.007 local terms energy: -153.741099 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -27.827 flat angles C4'-P-C4' energy: -30.364 flat angles P-C4'-P energy: -23.313 tors. eta vs tors. theta energy: -49.333 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -568.905228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.905228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.191133 (E_RNA) where: Base-Base interactions energy: -423.545 where: short stacking energy: -161.411 Base-Backbone interact. energy: -0.243 local terms energy: -145.403593 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -28.572 flat angles C4'-P-C4' energy: -27.318 flat angles P-C4'-P energy: -16.910 tors. eta vs tors. theta energy: -48.833 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -566.551171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.551171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.723298 (E_RNA) where: Base-Base interactions energy: -422.656 where: short stacking energy: -166.090 Base-Backbone interact. energy: -0.003 local terms energy: -144.063684 where: bonds (distance) C4'-P energy: -20.477 bonds (distance) P-C4' energy: -22.041 flat angles C4'-P-C4' energy: -31.490 flat angles P-C4'-P energy: -20.363 tors. eta vs tors. theta energy: -49.692 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -571.934634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.934634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.591978 (E_RNA) where: Base-Base interactions energy: -417.138 where: short stacking energy: -163.422 Base-Backbone interact. energy: -0.046 local terms energy: -155.407943 where: bonds (distance) C4'-P energy: -27.319 bonds (distance) P-C4' energy: -25.601 flat angles C4'-P-C4' energy: -27.486 flat angles P-C4'-P energy: -25.068 tors. eta vs tors. theta energy: -49.933 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -566.142346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.142346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.128538 (E_RNA) where: Base-Base interactions energy: -414.697 where: short stacking energy: -162.045 Base-Backbone interact. energy: -0.002 local terms energy: -152.430110 where: bonds (distance) C4'-P energy: -23.943 bonds (distance) P-C4' energy: -20.475 flat angles C4'-P-C4' energy: -32.917 flat angles P-C4'-P energy: -25.729 tors. eta vs tors. theta energy: -49.367 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -556.777356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.777356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.253263 (E_RNA) where: Base-Base interactions energy: -405.291 where: short stacking energy: -151.537 Base-Backbone interact. energy: -0.631 local terms energy: -151.331156 where: bonds (distance) C4'-P energy: -24.155 bonds (distance) P-C4' energy: -22.991 flat angles C4'-P-C4' energy: -31.516 flat angles P-C4'-P energy: -23.056 tors. eta vs tors. theta energy: -49.613 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: 8 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -503.430927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.430927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.868971 (E_RNA) where: Base-Base interactions energy: -379.011 where: short stacking energy: -141.314 Base-Backbone interact. energy: 0.471 local terms energy: -125.328906 where: bonds (distance) C4'-P energy: -9.615 bonds (distance) P-C4' energy: -27.245 flat angles C4'-P-C4' energy: -27.269 flat angles P-C4'-P energy: -21.740 tors. eta vs tors. theta energy: -39.460 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -539.756342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.756342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.124922 (E_RNA) where: Base-Base interactions energy: -392.574 where: short stacking energy: -152.085 Base-Backbone interact. energy: -0.016 local terms energy: -147.711736 where: bonds (distance) C4'-P energy: -25.899 bonds (distance) P-C4' energy: -22.023 flat angles C4'-P-C4' energy: -28.042 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -49.960 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -471.943801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.943801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.442192 (E_RNA) where: Base-Base interactions energy: -345.019 where: short stacking energy: -121.217 Base-Backbone interact. energy: 2.026 local terms energy: -131.448932 where: bonds (distance) C4'-P energy: -22.694 bonds (distance) P-C4' energy: -24.602 flat angles C4'-P-C4' energy: -24.615 flat angles P-C4'-P energy: -23.362 tors. eta vs tors. theta energy: -36.176 Dist. restrs. and SS energy: 2.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -602.670528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.670528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.798039 (E_RNA) where: Base-Base interactions energy: -433.957 where: short stacking energy: -168.169 Base-Backbone interact. energy: -0.163 local terms energy: -168.677868 where: bonds (distance) C4'-P energy: -31.589 bonds (distance) P-C4' energy: -31.726 flat angles C4'-P-C4' energy: -31.268 flat angles P-C4'-P energy: -25.339 tors. eta vs tors. theta energy: -48.756 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -587.826875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.826875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.418566 (E_RNA) where: Base-Base interactions energy: -431.351 where: short stacking energy: -166.113 Base-Backbone interact. energy: -0.006 local terms energy: -157.301735 where: bonds (distance) C4'-P energy: -26.795 bonds (distance) P-C4' energy: -25.672 flat angles C4'-P-C4' energy: -28.226 flat angles P-C4'-P energy: -25.797 tors. eta vs tors. theta energy: -50.812 Dist. restrs. and SS energy: 0.592 (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: 2 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -588.805169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.805169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.041866 (E_RNA) where: Base-Base interactions energy: -430.804 where: short stacking energy: -170.751 Base-Backbone interact. energy: -0.177 local terms energy: -158.060856 where: bonds (distance) C4'-P energy: -29.556 bonds (distance) P-C4' energy: -27.862 flat angles C4'-P-C4' energy: -33.090 flat angles P-C4'-P energy: -16.600 tors. eta vs tors. theta energy: -50.953 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -553.473643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.473643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.904604 (E_RNA) where: Base-Base interactions energy: -402.648 where: short stacking energy: -154.287 Base-Backbone interact. energy: -0.025 local terms energy: -151.232409 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -29.591 flat angles C4'-P-C4' energy: -28.129 flat angles P-C4'-P energy: -22.774 tors. eta vs tors. theta energy: -45.431 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -565.628380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.628380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.851770 (E_RNA) where: Base-Base interactions energy: -412.643 where: short stacking energy: -158.690 Base-Backbone interact. energy: -0.006 local terms energy: -153.202686 where: bonds (distance) C4'-P energy: -25.743 bonds (distance) P-C4' energy: -27.864 flat angles C4'-P-C4' energy: -28.670 flat angles P-C4'-P energy: -21.339 tors. eta vs tors. theta energy: -49.586 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -562.455614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.455614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.003146 (E_RNA) where: Base-Base interactions energy: -405.593 where: short stacking energy: -157.921 Base-Backbone interact. energy: -0.043 local terms energy: -157.366733 where: bonds (distance) C4'-P energy: -27.539 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -32.390 flat angles P-C4'-P energy: -22.986 tors. eta vs tors. theta energy: -48.660 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -516.061381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.061381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.965338 (E_RNA) where: Base-Base interactions energy: -382.191 where: short stacking energy: -138.187 Base-Backbone interact. energy: 0.923 local terms energy: -135.697695 where: bonds (distance) C4'-P energy: -22.945 bonds (distance) P-C4' energy: -28.428 flat angles C4'-P-C4' energy: -29.082 flat angles P-C4'-P energy: -17.967 tors. eta vs tors. theta energy: -37.277 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: 350 Temperature: 1.250000 Total energy: -549.598191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.598191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.062684 (E_RNA) where: Base-Base interactions energy: -401.800 where: short stacking energy: -154.954 Base-Backbone interact. energy: -0.321 local terms energy: -147.942051 where: bonds (distance) C4'-P energy: -17.571 bonds (distance) P-C4' energy: -29.432 flat angles C4'-P-C4' energy: -28.173 flat angles P-C4'-P energy: -24.672 tors. eta vs tors. theta energy: -48.095 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -530.071444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.071444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.158053 (E_RNA) where: Base-Base interactions energy: -385.847 where: short stacking energy: -147.326 Base-Backbone interact. energy: -0.026 local terms energy: -145.285042 where: bonds (distance) C4'-P energy: -24.128 bonds (distance) P-C4' energy: -27.144 flat angles C4'-P-C4' energy: -24.931 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -47.120 Dist. restrs. and SS energy: 1.087 (S_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: 350 Temperature: 1.350000 Total energy: -465.520638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.520638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.273519 (E_RNA) where: Base-Base interactions energy: -353.043 where: short stacking energy: -122.021 Base-Backbone interact. energy: -0.292 local terms energy: -113.938280 where: bonds (distance) C4'-P energy: -20.289 bonds (distance) P-C4' energy: -25.544 flat angles C4'-P-C4' energy: -23.063 flat angles P-C4'-P energy: -11.676 tors. eta vs tors. theta energy: -33.366 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: 5 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -592.477400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.477400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.983415 (E_RNA) where: Base-Base interactions energy: -436.021 where: short stacking energy: -166.038 Base-Backbone interact. energy: -0.001 local terms energy: -156.961553 where: bonds (distance) C4'-P energy: -22.636 bonds (distance) P-C4' energy: -28.173 flat angles C4'-P-C4' energy: -28.839 flat angles P-C4'-P energy: -25.128 tors. eta vs tors. theta energy: -52.187 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: 2, replica: 2 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -579.029334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.029334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.279846 (E_RNA) where: Base-Base interactions energy: -424.797 where: short stacking energy: -163.037 Base-Backbone interact. energy: -0.124 local terms energy: -154.359042 where: bonds (distance) C4'-P energy: -24.327 bonds (distance) P-C4' energy: -27.860 flat angles C4'-P-C4' energy: -32.204 flat angles P-C4'-P energy: -19.676 tors. eta vs tors. theta energy: -50.291 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -583.099086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.099086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.495772 (E_RNA) where: Base-Base interactions energy: -429.197 where: short stacking energy: -164.034 Base-Backbone interact. energy: 0.034 local terms energy: -154.333074 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -23.546 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -25.271 tors. eta vs tors. theta energy: -49.795 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -576.579031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.579031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.368438 (E_RNA) where: Base-Base interactions energy: -410.702 where: short stacking energy: -161.957 Base-Backbone interact. energy: -0.051 local terms energy: -166.616230 where: bonds (distance) C4'-P energy: -27.053 bonds (distance) P-C4' energy: -32.224 flat angles C4'-P-C4' energy: -31.092 flat angles P-C4'-P energy: -28.257 tors. eta vs tors. theta energy: -47.990 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -551.758688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.758688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.310820 (E_RNA) where: Base-Base interactions energy: -408.261 where: short stacking energy: -151.721 Base-Backbone interact. energy: -0.213 local terms energy: -143.837432 where: bonds (distance) C4'-P energy: -24.990 bonds (distance) P-C4' energy: -25.413 flat angles C4'-P-C4' energy: -28.128 flat angles P-C4'-P energy: -16.740 tors. eta vs tors. theta energy: -48.566 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -564.809391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.809391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.057743 (E_RNA) where: Base-Base interactions energy: -411.325 where: short stacking energy: -155.762 Base-Backbone interact. energy: -0.003 local terms energy: -153.729102 where: bonds (distance) C4'-P energy: -25.610 bonds (distance) P-C4' energy: -23.480 flat angles C4'-P-C4' energy: -27.644 flat angles P-C4'-P energy: -25.896 tors. eta vs tors. theta energy: -51.098 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -501.095888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.095888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.542178 (E_RNA) where: Base-Base interactions energy: -363.977 where: short stacking energy: -138.397 Base-Backbone interact. energy: 1.294 local terms energy: -142.859679 where: bonds (distance) C4'-P energy: -28.154 bonds (distance) P-C4' energy: -27.394 flat angles C4'-P-C4' energy: -27.205 flat angles P-C4'-P energy: -21.183 tors. eta vs tors. theta energy: -38.925 Dist. restrs. and SS energy: 4.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -539.304161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.304161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.814675 (E_RNA) where: Base-Base interactions energy: -403.028 where: short stacking energy: -155.966 Base-Backbone interact. energy: -0.280 local terms energy: -136.507224 where: bonds (distance) C4'-P energy: -11.122 bonds (distance) P-C4' energy: -23.818 flat angles C4'-P-C4' energy: -30.013 flat angles P-C4'-P energy: -24.113 tors. eta vs tors. theta energy: -47.441 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -540.708446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.708446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.056890 (E_RNA) where: Base-Base interactions energy: -403.343 where: short stacking energy: -156.764 Base-Backbone interact. energy: -0.005 local terms energy: -137.709090 where: bonds (distance) C4'-P energy: -13.783 bonds (distance) P-C4' energy: -30.608 flat angles C4'-P-C4' energy: -23.748 flat angles P-C4'-P energy: -20.325 tors. eta vs tors. theta energy: -49.244 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: 10, replica: 7 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -468.159115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.159115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.988073 (E_RNA) where: Base-Base interactions energy: -358.055 where: short stacking energy: -128.743 Base-Backbone interact. energy: -0.463 local terms energy: -110.470031 where: bonds (distance) C4'-P energy: -18.292 bonds (distance) P-C4' energy: -17.888 flat angles C4'-P-C4' energy: -23.671 flat angles P-C4'-P energy: -13.216 tors. eta vs tors. theta energy: -37.403 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: 1, replica: 2 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -599.948411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.948411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.284104 (E_RNA) where: Base-Base interactions energy: -430.717 where: short stacking energy: -164.950 Base-Backbone interact. energy: -0.042 local terms energy: -169.524728 where: bonds (distance) C4'-P energy: -27.470 bonds (distance) P-C4' energy: -29.948 flat angles C4'-P-C4' energy: -34.256 flat angles P-C4'-P energy: -25.891 tors. eta vs tors. theta energy: -51.959 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: 2, replica: 5 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -590.136945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.136945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.304479 (E_RNA) where: Base-Base interactions energy: -427.757 where: short stacking energy: -169.154 Base-Backbone interact. energy: -0.042 local terms energy: -162.505926 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -29.766 flat angles C4'-P-C4' energy: -31.356 flat angles P-C4'-P energy: -25.695 tors. eta vs tors. theta energy: -48.890 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: 352 Temperature: 1.000000 Total energy: -579.137045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.137045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.470492 (E_RNA) where: Base-Base interactions energy: -423.301 where: short stacking energy: -163.047 Base-Backbone interact. energy: -0.128 local terms energy: -156.042043 where: bonds (distance) C4'-P energy: -28.144 bonds (distance) P-C4' energy: -24.313 flat angles C4'-P-C4' energy: -32.658 flat angles P-C4'-P energy: -21.058 tors. eta vs tors. theta energy: -49.869 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: 4, replica: 1 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -569.066925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.066925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.291371 (E_RNA) where: Base-Base interactions energy: -420.792 where: short stacking energy: -158.155 Base-Backbone interact. energy: 0.223 local terms energy: -148.986056 where: bonds (distance) C4'-P energy: -19.348 bonds (distance) P-C4' energy: -29.995 flat angles C4'-P-C4' energy: -28.106 flat angles P-C4'-P energy: -22.643 tors. eta vs tors. theta energy: -48.894 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -568.950831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.950831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.217639 (E_RNA) where: Base-Base interactions energy: -417.659 where: short stacking energy: -163.479 Base-Backbone interact. energy: -0.046 local terms energy: -151.512566 where: bonds (distance) C4'-P energy: -20.815 bonds (distance) P-C4' energy: -24.475 flat angles C4'-P-C4' energy: -31.327 flat angles P-C4'-P energy: -25.401 tors. eta vs tors. theta energy: -49.495 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: 6 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -560.175945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.175945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.511224 (E_RNA) where: Base-Base interactions energy: -409.369 where: short stacking energy: -160.139 Base-Backbone interact. energy: -0.011 local terms energy: -151.130867 where: bonds (distance) C4'-P energy: -26.717 bonds (distance) P-C4' energy: -30.092 flat angles C4'-P-C4' energy: -25.813 flat angles P-C4'-P energy: -20.906 tors. eta vs tors. theta energy: -47.603 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -562.637188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.637188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.545195 (E_RNA) where: Base-Base interactions energy: -407.970 where: short stacking energy: -155.900 Base-Backbone interact. energy: -0.001 local terms energy: -155.574388 where: bonds (distance) C4'-P energy: -28.901 bonds (distance) P-C4' energy: -23.990 flat angles C4'-P-C4' energy: -29.801 flat angles P-C4'-P energy: -24.746 tors. eta vs tors. theta energy: -48.136 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: 8 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -492.115198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.115198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.475326 (E_RNA) where: Base-Base interactions energy: -363.851 where: short stacking energy: -130.458 Base-Backbone interact. energy: 5.637 local terms energy: -135.261173 where: bonds (distance) C4'-P energy: -18.745 bonds (distance) P-C4' energy: -29.268 flat angles C4'-P-C4' energy: -28.361 flat angles P-C4'-P energy: -19.217 tors. eta vs tors. theta energy: -39.669 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: 9, replica: 9 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -525.039959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.039959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.372372 (E_RNA) where: Base-Base interactions energy: -383.912 where: short stacking energy: -144.276 Base-Backbone interact. energy: -0.062 local terms energy: -141.398366 where: bonds (distance) C4'-P energy: -22.608 bonds (distance) P-C4' energy: -25.664 flat angles C4'-P-C4' energy: -30.747 flat angles P-C4'-P energy: -13.243 tors. eta vs tors. theta energy: -49.135 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -467.797187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.797187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.783818 (E_RNA) where: Base-Base interactions energy: -360.689 where: short stacking energy: -126.188 Base-Backbone interact. energy: -0.545 local terms energy: -107.550069 where: bonds (distance) C4'-P energy: -13.039 bonds (distance) P-C4' energy: -19.037 flat angles C4'-P-C4' energy: -23.480 flat angles P-C4'-P energy: -18.066 tors. eta vs tors. theta energy: -33.928 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: 1, replica: 2 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -589.970819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.970819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.269030 (E_RNA) where: Base-Base interactions energy: -429.830 where: short stacking energy: -163.533 Base-Backbone interact. energy: -0.008 local terms energy: -161.739645 where: bonds (distance) C4'-P energy: -31.484 bonds (distance) P-C4' energy: -21.900 flat angles C4'-P-C4' energy: -30.935 flat angles P-C4'-P energy: -24.936 tors. eta vs tors. theta energy: -52.483 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.308 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -593.916196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.916196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.243906 (E_RNA) where: Base-Base interactions energy: -426.833 where: short stacking energy: -165.533 Base-Backbone interact. energy: -0.601 local terms energy: -166.809667 where: bonds (distance) C4'-P energy: -28.558 bonds (distance) P-C4' energy: -30.354 flat angles C4'-P-C4' energy: -32.034 flat angles P-C4'-P energy: -24.186 tors. eta vs tors. theta energy: -51.678 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -574.789815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.789815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.938205 (E_RNA) where: Base-Base interactions energy: -423.706 where: short stacking energy: -163.764 Base-Backbone interact. energy: -0.043 local terms energy: -151.189149 where: bonds (distance) C4'-P energy: -25.924 bonds (distance) P-C4' energy: -21.540 flat angles C4'-P-C4' energy: -29.432 flat angles P-C4'-P energy: -22.972 tors. eta vs tors. theta energy: -51.321 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: 4 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -589.369810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.369810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.657628 (E_RNA) where: Base-Base interactions energy: -421.398 where: short stacking energy: -162.875 Base-Backbone interact. energy: -0.002 local terms energy: -168.257602 where: bonds (distance) C4'-P energy: -31.674 bonds (distance) P-C4' energy: -28.216 flat angles C4'-P-C4' energy: -31.306 flat angles P-C4'-P energy: -27.075 tors. eta vs tors. theta energy: -49.986 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -566.664030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.664030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.936140 (E_RNA) where: Base-Base interactions energy: -416.840 where: short stacking energy: -160.129 Base-Backbone interact. energy: 0.342 local terms energy: -150.437693 where: bonds (distance) C4'-P energy: -26.428 bonds (distance) P-C4' energy: -24.546 flat angles C4'-P-C4' energy: -27.456 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -49.160 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: 353 Temperature: 1.150000 Total energy: -560.707112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.707112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.040355 (E_RNA) where: Base-Base interactions energy: -421.800 where: short stacking energy: -161.864 Base-Backbone interact. energy: -0.507 local terms energy: -138.733272 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -25.925 flat angles C4'-P-C4' energy: -24.826 flat angles P-C4'-P energy: -16.107 tors. eta vs tors. theta energy: -47.985 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -557.101383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.101383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.358269 (E_RNA) where: Base-Base interactions energy: -414.480 where: short stacking energy: -162.121 Base-Backbone interact. energy: -0.030 local terms energy: -142.848211 where: bonds (distance) C4'-P energy: -23.976 bonds (distance) P-C4' energy: -23.638 flat angles C4'-P-C4' energy: -26.765 flat angles P-C4'-P energy: -18.904 tors. eta vs tors. theta energy: -49.565 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -538.510701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.510701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.958585 (E_RNA) where: Base-Base interactions energy: -399.621 where: short stacking energy: -154.863 Base-Backbone interact. energy: -0.002 local terms energy: -139.335915 where: bonds (distance) C4'-P energy: -9.861 bonds (distance) P-C4' energy: -26.763 flat angles C4'-P-C4' energy: -31.009 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -48.534 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: 8 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -501.359826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.359826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.015191 (E_RNA) where: Base-Base interactions energy: -372.466 where: short stacking energy: -133.974 Base-Backbone interact. energy: 6.859 local terms energy: -137.408367 where: bonds (distance) C4'-P energy: -21.493 bonds (distance) P-C4' energy: -20.856 flat angles C4'-P-C4' energy: -31.883 flat angles P-C4'-P energy: -21.440 tors. eta vs tors. theta energy: -41.737 Dist. restrs. and SS energy: 1.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -478.411574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.411574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.328938 (E_RNA) where: Base-Base interactions energy: -357.144 where: short stacking energy: -131.720 Base-Backbone interact. energy: 0.453 local terms energy: -124.637955 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -25.107 flat angles C4'-P-C4' energy: -27.616 flat angles P-C4'-P energy: -15.469 tors. eta vs tors. theta energy: -36.162 Dist. restrs. and SS energy: 2.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -592.719442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.719442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.883511 (E_RNA) where: Base-Base interactions energy: -429.568 where: short stacking energy: -164.467 Base-Backbone interact. energy: -0.576 local terms energy: -162.739417 where: bonds (distance) C4'-P energy: -29.128 bonds (distance) P-C4' energy: -27.788 flat angles C4'-P-C4' energy: -29.677 flat angles P-C4'-P energy: -26.001 tors. eta vs tors. theta energy: -50.145 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: 3 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -586.481470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.481470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.048199 (E_RNA) where: Base-Base interactions energy: -423.920 where: short stacking energy: -163.066 Base-Backbone interact. energy: -0.156 local terms energy: -162.972042 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -29.011 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -26.644 tors. eta vs tors. theta energy: -50.285 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: 3, replica: 4 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -582.198734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.198734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.631660 (E_RNA) where: Base-Base interactions energy: -426.118 where: short stacking energy: -161.979 Base-Backbone interact. energy: -0.001 local terms energy: -156.512726 where: bonds (distance) C4'-P energy: -27.531 bonds (distance) P-C4' energy: -23.547 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -23.425 tors. eta vs tors. theta energy: -49.743 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -571.883025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.883025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.347953 (E_RNA) where: Base-Base interactions energy: -431.475 where: short stacking energy: -165.336 Base-Backbone interact. energy: -0.042 local terms energy: -140.830891 where: bonds (distance) C4'-P energy: -29.402 bonds (distance) P-C4' energy: -12.008 flat angles C4'-P-C4' energy: -26.761 flat angles P-C4'-P energy: -25.951 tors. eta vs tors. theta energy: -46.709 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: 10 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -569.609591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.609591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.022753 (E_RNA) where: Base-Base interactions energy: -408.250 where: short stacking energy: -157.137 Base-Backbone interact. energy: -0.086 local terms energy: -161.686941 where: bonds (distance) C4'-P energy: -26.010 bonds (distance) P-C4' energy: -29.937 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -25.465 tors. eta vs tors. theta energy: -48.125 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -567.829741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.829741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.212451 (E_RNA) where: Base-Base interactions energy: -420.695 where: short stacking energy: -161.986 Base-Backbone interact. energy: -0.157 local terms energy: -147.359680 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -22.819 flat angles C4'-P-C4' energy: -27.150 flat angles P-C4'-P energy: -21.898 tors. eta vs tors. theta energy: -50.289 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -555.306564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.306564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.046564 (E_RNA) where: Base-Base interactions energy: -406.062 where: short stacking energy: -155.909 Base-Backbone interact. energy: -0.576 local terms energy: -149.408435 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -27.544 flat angles C4'-P-C4' energy: -26.678 flat angles P-C4'-P energy: -24.797 tors. eta vs tors. theta energy: -47.558 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -539.211831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.211831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.708907 (E_RNA) where: Base-Base interactions energy: -392.046 where: short stacking energy: -146.161 Base-Backbone interact. energy: -0.588 local terms energy: -147.075140 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -25.724 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -18.534 tors. eta vs tors. theta energy: -46.633 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -473.795353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.795353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.716435 (E_RNA) where: Base-Base interactions energy: -358.197 where: short stacking energy: -124.805 Base-Backbone interact. energy: -0.803 local terms energy: -116.344563 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -14.812 flat angles C4'-P-C4' energy: -30.169 flat angles P-C4'-P energy: -13.110 tors. eta vs tors. theta energy: -35.219 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.627 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -449.980729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.980729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.184468 (E_RNA) where: Base-Base interactions energy: -344.920 where: short stacking energy: -112.148 Base-Backbone interact. energy: 2.157 local terms energy: -108.421412 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -21.243 flat angles C4'-P-C4' energy: -19.261 flat angles P-C4'-P energy: -8.784 tors. eta vs tors. theta energy: -32.331 Dist. restrs. and SS energy: 1.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -589.870665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.870665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.253603 (E_RNA) where: Base-Base interactions energy: -431.023 where: short stacking energy: -166.506 Base-Backbone interact. energy: -0.001 local terms energy: -159.644173 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -31.032 flat angles C4'-P-C4' energy: -32.027 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: -50.414 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.414 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -586.123084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.123084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.373336 (E_RNA) where: Base-Base interactions energy: -426.655 where: short stacking energy: -166.202 Base-Backbone interact. energy: -0.041 local terms energy: -159.676962 where: bonds (distance) C4'-P energy: -22.184 bonds (distance) P-C4' energy: -30.840 flat angles C4'-P-C4' energy: -33.878 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -50.627 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -579.951626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.951626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.586388 (E_RNA) where: Base-Base interactions energy: -421.500 where: short stacking energy: -161.054 Base-Backbone interact. energy: -0.291 local terms energy: -158.795463 where: bonds (distance) C4'-P energy: -27.749 bonds (distance) P-C4' energy: -26.470 flat angles C4'-P-C4' energy: -31.771 flat angles P-C4'-P energy: -24.418 tors. eta vs tors. theta energy: -48.387 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: 4, replica: 5 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -570.952845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.952845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.357004 (E_RNA) where: Base-Base interactions energy: -414.815 where: short stacking energy: -161.646 Base-Backbone interact. energy: -0.001 local terms energy: -156.541040 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -26.476 flat angles C4'-P-C4' energy: -33.848 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -48.588 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: 10 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -556.338446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.338446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.754490 (E_RNA) where: Base-Base interactions energy: -408.160 where: short stacking energy: -152.176 Base-Backbone interact. energy: -0.123 local terms energy: -148.471478 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -26.145 flat angles C4'-P-C4' energy: -29.239 flat angles P-C4'-P energy: -19.893 tors. eta vs tors. theta energy: -47.038 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -562.364815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.364815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.879201 (E_RNA) where: Base-Base interactions energy: -409.684 where: short stacking energy: -156.713 Base-Backbone interact. energy: -0.240 local terms energy: -152.955198 where: bonds (distance) C4'-P energy: -31.753 bonds (distance) P-C4' energy: -22.314 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -20.431 tors. eta vs tors. theta energy: -47.530 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -568.076953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.076953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.554609 (E_RNA) where: Base-Base interactions energy: -419.989 where: short stacking energy: -165.018 Base-Backbone interact. energy: 0.225 local terms energy: -148.790720 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -26.879 flat angles C4'-P-C4' energy: -30.770 flat angles P-C4'-P energy: -19.518 tors. eta vs tors. theta energy: -49.649 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -541.669468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.669468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.382470 (E_RNA) where: Base-Base interactions energy: -400.889 where: short stacking energy: -156.348 Base-Backbone interact. energy: -0.002 local terms energy: -141.934794 where: bonds (distance) C4'-P energy: -21.239 bonds (distance) P-C4' energy: -28.729 flat angles C4'-P-C4' energy: -26.266 flat angles P-C4'-P energy: -18.499 tors. eta vs tors. theta energy: -47.202 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.443 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -485.696323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.696323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.673510 (E_RNA) where: Base-Base interactions energy: -356.503 where: short stacking energy: -131.202 Base-Backbone interact. energy: -0.836 local terms energy: -131.333895 where: bonds (distance) C4'-P energy: -18.877 bonds (distance) P-C4' energy: -28.212 flat angles C4'-P-C4' energy: -30.107 flat angles P-C4'-P energy: -13.615 tors. eta vs tors. theta energy: -40.524 Dist. restrs. and SS energy: 2.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -465.142869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.142869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.303050 (E_RNA) where: Base-Base interactions energy: -361.429 where: short stacking energy: -128.427 Base-Backbone interact. energy: -0.253 local terms energy: -106.195419 where: bonds (distance) C4'-P energy: -18.339 bonds (distance) P-C4' energy: -11.694 flat angles C4'-P-C4' energy: -33.120 flat angles P-C4'-P energy: -12.357 tors. eta vs tors. theta energy: -30.686 Dist. restrs. and SS energy: 2.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.574 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -598.310421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.310421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.366773 (E_RNA) where: Base-Base interactions energy: -430.224 where: short stacking energy: -163.236 Base-Backbone interact. energy: -0.000 local terms energy: -168.142405 where: bonds (distance) C4'-P energy: -31.058 bonds (distance) P-C4' energy: -26.570 flat angles C4'-P-C4' energy: -34.495 flat angles P-C4'-P energy: -24.697 tors. eta vs tors. theta energy: -51.323 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: 2 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -589.070749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.070749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.696236 (E_RNA) where: Base-Base interactions energy: -430.801 where: short stacking energy: -166.784 Base-Backbone interact. energy: -0.159 local terms energy: -159.915035 where: bonds (distance) C4'-P energy: -28.053 bonds (distance) P-C4' energy: -34.293 flat angles C4'-P-C4' energy: -29.214 flat angles P-C4'-P energy: -19.378 tors. eta vs tors. theta energy: -48.978 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.179 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -585.129969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.129969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.333874 (E_RNA) where: Base-Base interactions energy: -424.090 where: short stacking energy: -165.745 Base-Backbone interact. energy: -0.200 local terms energy: -161.043791 where: bonds (distance) C4'-P energy: -29.398 bonds (distance) P-C4' energy: -27.451 flat angles C4'-P-C4' energy: -31.527 flat angles P-C4'-P energy: -22.107 tors. eta vs tors. theta energy: -50.560 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -569.522605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.522605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.138579 (E_RNA) where: Base-Base interactions energy: -401.580 where: short stacking energy: -153.854 Base-Backbone interact. energy: -0.001 local terms energy: -168.557709 where: bonds (distance) C4'-P energy: -30.089 bonds (distance) P-C4' energy: -31.793 flat angles C4'-P-C4' energy: -32.829 flat angles P-C4'-P energy: -21.574 tors. eta vs tors. theta energy: -52.273 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: 9 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -573.776115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.776115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.330205 (E_RNA) where: Base-Base interactions energy: -416.439 where: short stacking energy: -155.897 Base-Backbone interact. energy: -0.143 local terms energy: -157.747651 where: bonds (distance) C4'-P energy: -20.493 bonds (distance) P-C4' energy: -32.499 flat angles C4'-P-C4' energy: -31.757 flat angles P-C4'-P energy: -23.546 tors. eta vs tors. theta energy: -49.452 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -543.223087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.223087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.374477 (E_RNA) where: Base-Base interactions energy: -409.128 where: short stacking energy: -151.731 Base-Backbone interact. energy: -0.315 local terms energy: -133.931783 where: bonds (distance) C4'-P energy: -22.531 bonds (distance) P-C4' energy: -21.530 flat angles C4'-P-C4' energy: -22.429 flat angles P-C4'-P energy: -18.478 tors. eta vs tors. theta energy: -48.964 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -556.749364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.749364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.161590 (E_RNA) where: Base-Base interactions energy: -409.846 where: short stacking energy: -156.219 Base-Backbone interact. energy: -0.420 local terms energy: -147.468524 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -16.471 flat angles C4'-P-C4' energy: -31.840 flat angles P-C4'-P energy: -27.459 tors. eta vs tors. theta energy: -49.683 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.572 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -547.167486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.167486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.456051 (E_RNA) where: Base-Base interactions energy: -401.967 where: short stacking energy: -148.307 Base-Backbone interact. energy: -0.001 local terms energy: -145.487893 where: bonds (distance) C4'-P energy: -18.903 bonds (distance) P-C4' energy: -30.318 flat angles C4'-P-C4' energy: -29.327 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -46.432 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -499.336431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.336431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.635665 (E_RNA) where: Base-Base interactions energy: -370.925 where: short stacking energy: -141.346 Base-Backbone interact. energy: 0.248 local terms energy: -130.663135 where: bonds (distance) C4'-P energy: -20.065 bonds (distance) P-C4' energy: -21.071 flat angles C4'-P-C4' energy: -26.960 flat angles P-C4'-P energy: -23.217 tors. eta vs tors. theta energy: -39.350 Dist. restrs. and SS energy: 1.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.705 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -476.466911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.466911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.295319 (E_RNA) where: Base-Base interactions energy: -354.917 where: short stacking energy: -123.996 Base-Backbone interact. energy: 0.669 local terms energy: -125.047906 where: bonds (distance) C4'-P energy: -19.164 bonds (distance) P-C4' energy: -24.669 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -13.601 tors. eta vs tors. theta energy: -36.631 Dist. restrs. and SS energy: 2.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -587.498163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.498163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.698771 (E_RNA) where: Base-Base interactions energy: -428.364 where: short stacking energy: -165.913 Base-Backbone interact. energy: -0.518 local terms energy: -158.816796 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -27.161 flat angles C4'-P-C4' energy: -32.228 flat angles P-C4'-P energy: -20.682 tors. eta vs tors. theta energy: -51.525 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: 4 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -593.158927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.158927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.533772 (E_RNA) where: Base-Base interactions energy: -423.413 where: short stacking energy: -168.352 Base-Backbone interact. energy: -0.006 local terms energy: -170.114295 where: bonds (distance) C4'-P energy: -29.761 bonds (distance) P-C4' energy: -30.339 flat angles C4'-P-C4' energy: -33.883 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: -52.042 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: 2 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -576.527476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.527476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.148393 (E_RNA) where: Base-Base interactions energy: -413.823 where: short stacking energy: -159.872 Base-Backbone interact. energy: -0.001 local terms energy: -163.375047 where: bonds (distance) C4'-P energy: -32.286 bonds (distance) P-C4' energy: -27.624 flat angles C4'-P-C4' energy: -28.634 flat angles P-C4'-P energy: -23.850 tors. eta vs tors. theta energy: -50.981 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -580.960955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.960955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.302277 (E_RNA) where: Base-Base interactions energy: -422.072 where: short stacking energy: -163.344 Base-Backbone interact. energy: -0.001 local terms energy: -159.229209 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -28.441 flat angles C4'-P-C4' energy: -32.119 flat angles P-C4'-P energy: -21.447 tors. eta vs tors. theta energy: -51.426 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -556.677171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.677171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.860585 (E_RNA) where: Base-Base interactions energy: -407.871 where: short stacking energy: -156.116 Base-Backbone interact. energy: -0.280 local terms energy: -148.709848 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -20.808 flat angles C4'-P-C4' energy: -31.052 flat angles P-C4'-P energy: -25.278 tors. eta vs tors. theta energy: -47.969 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -556.608726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.608726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.023675 (E_RNA) where: Base-Base interactions energy: -413.942 where: short stacking energy: -155.279 Base-Backbone interact. energy: -0.294 local terms energy: -143.169220 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -22.484 flat angles C4'-P-C4' energy: -20.989 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -49.236 Dist. restrs. and SS energy: 0.415 (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: 357 Temperature: 1.200000 Total energy: -536.053268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.053268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.693053 (E_RNA) where: Base-Base interactions energy: -413.690 where: short stacking energy: -155.683 Base-Backbone interact. energy: -0.002 local terms energy: -123.000674 where: bonds (distance) C4'-P energy: -15.728 bonds (distance) P-C4' energy: -14.642 flat angles C4'-P-C4' energy: -23.442 flat angles P-C4'-P energy: -21.656 tors. eta vs tors. theta energy: -47.533 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: 8, replica: 1 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -549.526759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.526759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.090048 (E_RNA) where: Base-Base interactions energy: -405.667 where: short stacking energy: -153.352 Base-Backbone interact. energy: -0.001 local terms energy: -144.422566 where: bonds (distance) C4'-P energy: -21.363 bonds (distance) P-C4' energy: -20.677 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -25.222 tors. eta vs tors. theta energy: -46.964 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -497.187942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.187942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.216979 (E_RNA) where: Base-Base interactions energy: -377.785 where: short stacking energy: -142.844 Base-Backbone interact. energy: -0.577 local terms energy: -119.855145 where: bonds (distance) C4'-P energy: -19.226 bonds (distance) P-C4' energy: -21.555 flat angles C4'-P-C4' energy: -24.781 flat angles P-C4'-P energy: -15.642 tors. eta vs tors. theta energy: -38.651 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: 10, replica: 7 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -449.785446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.785446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.926690 (E_RNA) where: Base-Base interactions energy: -329.016 where: short stacking energy: -119.274 Base-Backbone interact. energy: 3.998 local terms energy: -128.908210 where: bonds (distance) C4'-P energy: -18.431 bonds (distance) P-C4' energy: -30.340 flat angles C4'-P-C4' energy: -28.367 flat angles P-C4'-P energy: -16.624 tors. eta vs tors. theta energy: -35.147 Dist. restrs. and SS energy: 4.141 (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: 4 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -589.044550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.044550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.150452 (E_RNA) where: Base-Base interactions energy: -425.079 where: short stacking energy: -162.893 Base-Backbone interact. energy: -0.001 local terms energy: -164.070563 where: bonds (distance) C4'-P energy: -29.046 bonds (distance) P-C4' energy: -30.055 flat angles C4'-P-C4' energy: -33.185 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -49.334 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -587.034611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.034611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.105689 (E_RNA) where: Base-Base interactions energy: -425.257 where: short stacking energy: -162.441 Base-Backbone interact. energy: -0.240 local terms energy: -161.608399 where: bonds (distance) C4'-P energy: -26.374 bonds (distance) P-C4' energy: -31.026 flat angles C4'-P-C4' energy: -34.936 flat angles P-C4'-P energy: -20.244 tors. eta vs tors. theta energy: -49.028 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -588.099235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.099235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.547003 (E_RNA) where: Base-Base interactions energy: -427.131 where: short stacking energy: -166.406 Base-Backbone interact. energy: -0.001 local terms energy: -161.414142 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -31.635 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -50.507 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: 4, replica: 2 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -574.142944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.142944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.500310 (E_RNA) where: Base-Base interactions energy: -409.590 where: short stacking energy: -161.824 Base-Backbone interact. energy: -0.002 local terms energy: -164.908665 where: bonds (distance) C4'-P energy: -30.322 bonds (distance) P-C4' energy: -32.433 flat angles C4'-P-C4' energy: -30.521 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -49.471 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -570.760738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.760738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.107496 (E_RNA) where: Base-Base interactions energy: -421.698 where: short stacking energy: -161.133 Base-Backbone interact. energy: -0.322 local terms energy: -149.087640 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -26.777 flat angles C4'-P-C4' energy: -24.110 flat angles P-C4'-P energy: -23.868 tors. eta vs tors. theta energy: -49.146 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -559.022661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.022661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.414821 (E_RNA) where: Base-Base interactions energy: -423.652 where: short stacking energy: -165.171 Base-Backbone interact. energy: -0.218 local terms energy: -136.005099 where: bonds (distance) C4'-P energy: -19.238 bonds (distance) P-C4' energy: -16.898 flat angles C4'-P-C4' energy: -26.398 flat angles P-C4'-P energy: -25.493 tors. eta vs tors. theta energy: -47.978 Dist. restrs. and SS energy: 0.392 (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: 1 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -550.208122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.208122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.018670 (E_RNA) where: Base-Base interactions energy: -398.803 where: short stacking energy: -149.076 Base-Backbone interact. energy: -0.003 local terms energy: -152.337765 where: bonds (distance) C4'-P energy: -27.298 bonds (distance) P-C4' energy: -26.389 flat angles C4'-P-C4' energy: -28.067 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: -47.833 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -507.215837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.215837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.075231 (E_RNA) where: Base-Base interactions energy: -378.157 where: short stacking energy: -141.917 Base-Backbone interact. energy: -0.011 local terms energy: -130.561014 where: bonds (distance) C4'-P energy: -20.194 bonds (distance) P-C4' energy: -20.625 flat angles C4'-P-C4' energy: -24.829 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -43.494 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.655 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -430.998016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.998016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.833988 (E_RNA) where: Base-Base interactions energy: -321.287 where: short stacking energy: -118.727 Base-Backbone interact. energy: -0.751 local terms energy: -114.796024 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -19.520 flat angles C4'-P-C4' energy: -22.676 flat angles P-C4'-P energy: -13.421 tors. eta vs tors. theta energy: -33.346 Dist. restrs. and SS energy: 5.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -469.748933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.748933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.693632 (E_RNA) where: Base-Base interactions energy: -361.942 where: short stacking energy: -139.399 Base-Backbone interact. energy: -1.402 local terms energy: -107.349389 where: bonds (distance) C4'-P energy: -14.801 bonds (distance) P-C4' energy: -16.394 flat angles C4'-P-C4' energy: -24.118 flat angles P-C4'-P energy: -12.350 tors. eta vs tors. theta energy: -39.688 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -601.365972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.365972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.663061 (E_RNA) where: Base-Base interactions energy: -433.850 where: short stacking energy: -167.666 Base-Backbone interact. energy: -0.000 local terms energy: -167.813407 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -29.184 flat angles C4'-P-C4' energy: -35.822 flat angles P-C4'-P energy: -25.544 tors. eta vs tors. theta energy: -52.576 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: 359 Temperature: 0.950000 Total energy: -596.449837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.449837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.730881 (E_RNA) where: Base-Base interactions energy: -431.412 where: short stacking energy: -170.759 Base-Backbone interact. energy: -0.001 local terms energy: -165.317084 where: bonds (distance) C4'-P energy: -31.431 bonds (distance) P-C4' energy: -28.956 flat angles C4'-P-C4' energy: -31.001 flat angles P-C4'-P energy: -25.870 tors. eta vs tors. theta energy: -48.059 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -586.685507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.685507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.847541 (E_RNA) where: Base-Base interactions energy: -428.556 where: short stacking energy: -162.455 Base-Backbone interact. energy: -0.042 local terms energy: -158.249900 where: bonds (distance) C4'-P energy: -28.380 bonds (distance) P-C4' energy: -32.306 flat angles C4'-P-C4' energy: -28.427 flat angles P-C4'-P energy: -19.609 tors. eta vs tors. theta energy: -49.528 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: 359 Temperature: 1.050000 Total energy: -590.911621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.911621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.341514 (E_RNA) where: Base-Base interactions energy: -423.803 where: short stacking energy: -161.699 Base-Backbone interact. energy: -0.000 local terms energy: -167.538335 where: bonds (distance) C4'-P energy: -28.926 bonds (distance) P-C4' energy: -30.315 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -25.488 tors. eta vs tors. theta energy: -50.644 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -564.731149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.731149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.981751 (E_RNA) where: Base-Base interactions energy: -415.623 where: short stacking energy: -161.452 Base-Backbone interact. energy: -0.004 local terms energy: -149.354521 where: bonds (distance) C4'-P energy: -24.045 bonds (distance) P-C4' energy: -29.944 flat angles C4'-P-C4' energy: -25.795 flat angles P-C4'-P energy: -21.653 tors. eta vs tors. theta energy: -47.917 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: 1 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -564.259456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.259456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.789268 (E_RNA) where: Base-Base interactions energy: -424.613 where: short stacking energy: -166.243 Base-Backbone interact. energy: -0.001 local terms energy: -140.452495 where: bonds (distance) C4'-P energy: -21.260 bonds (distance) P-C4' energy: -15.047 flat angles C4'-P-C4' energy: -32.198 flat angles P-C4'-P energy: -23.252 tors. eta vs tors. theta energy: -48.695 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -563.116777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.116777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.442066 (E_RNA) where: Base-Base interactions energy: -423.168 where: short stacking energy: -161.470 Base-Backbone interact. energy: -0.001 local terms energy: -140.782095 where: bonds (distance) C4'-P energy: -19.086 bonds (distance) P-C4' energy: -19.900 flat angles C4'-P-C4' energy: -30.013 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -49.167 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.510 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -460.296592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.296592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.629283 (E_RNA) where: Base-Base interactions energy: -350.050 where: short stacking energy: -120.953 Base-Backbone interact. energy: -0.103 local terms energy: -115.476649 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -22.261 flat angles C4'-P-C4' energy: -20.224 flat angles P-C4'-P energy: -15.702 tors. eta vs tors. theta energy: -32.805 Dist. restrs. and SS energy: 5.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -494.852241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.852241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.845500 (E_RNA) where: Base-Base interactions energy: -369.869 where: short stacking energy: -136.406 Base-Backbone interact. energy: -0.383 local terms energy: -129.593427 where: bonds (distance) C4'-P energy: -21.658 bonds (distance) P-C4' energy: -18.853 flat angles C4'-P-C4' energy: -28.081 flat angles P-C4'-P energy: -19.259 tors. eta vs tors. theta energy: -41.742 Dist. restrs. and SS energy: 4.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -478.340765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.340765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.989989 (E_RNA) where: Base-Base interactions energy: -354.116 where: short stacking energy: -127.377 Base-Backbone interact. energy: -0.745 local terms energy: -129.129824 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -21.609 flat angles C4'-P-C4' energy: -31.176 flat angles P-C4'-P energy: -20.043 tors. eta vs tors. theta energy: -33.900 Dist. restrs. and SS energy: 5.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -589.896117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.896117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.217865 (E_RNA) where: Base-Base interactions energy: -427.544 where: short stacking energy: -166.775 Base-Backbone interact. energy: -0.001 local terms energy: -162.673226 where: bonds (distance) C4'-P energy: -26.205 bonds (distance) P-C4' energy: -28.676 flat angles C4'-P-C4' energy: -33.672 flat angles P-C4'-P energy: -23.799 tors. eta vs tors. theta energy: -50.321 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -585.862710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.862710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.397767 (E_RNA) where: Base-Base interactions energy: -422.600 where: short stacking energy: -163.388 Base-Backbone interact. energy: -0.022 local terms energy: -163.776176 where: bonds (distance) C4'-P energy: -29.860 bonds (distance) P-C4' energy: -27.649 flat angles C4'-P-C4' energy: -33.856 flat angles P-C4'-P energy: -23.173 tors. eta vs tors. theta energy: -49.238 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -575.002336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.002336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.315934 (E_RNA) where: Base-Base interactions energy: -425.541 where: short stacking energy: -160.913 Base-Backbone interact. energy: -0.165 local terms energy: -149.609615 where: bonds (distance) C4'-P energy: -25.875 bonds (distance) P-C4' energy: -23.338 flat angles C4'-P-C4' energy: -28.787 flat angles P-C4'-P energy: -20.359 tors. eta vs tors. theta energy: -51.251 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -585.984070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.984070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.304173 (E_RNA) where: Base-Base interactions energy: -426.106 where: short stacking energy: -161.626 Base-Backbone interact. energy: -0.003 local terms energy: -160.195987 where: bonds (distance) C4'-P energy: -28.989 bonds (distance) P-C4' energy: -30.148 flat angles C4'-P-C4' energy: -28.418 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: -48.922 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: 2 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -569.650840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.650840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.271666 (E_RNA) where: Base-Base interactions energy: -414.575 where: short stacking energy: -158.273 Base-Backbone interact. energy: -0.008 local terms energy: -155.688671 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -28.681 flat angles C4'-P-C4' energy: -33.097 flat angles P-C4'-P energy: -19.170 tors. eta vs tors. theta energy: -49.510 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: 1 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -559.914063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.914063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.131913 (E_RNA) where: Base-Base interactions energy: -411.367 where: short stacking energy: -156.546 Base-Backbone interact. energy: -0.003 local terms energy: -148.761680 where: bonds (distance) C4'-P energy: -29.341 bonds (distance) P-C4' energy: -29.936 flat angles C4'-P-C4' energy: -25.804 flat angles P-C4'-P energy: -14.672 tors. eta vs tors. theta energy: -49.009 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: 7 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -474.678774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.678774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.603762 (E_RNA) where: Base-Base interactions energy: -360.521 where: short stacking energy: -127.694 Base-Backbone interact. energy: -0.087 local terms energy: -115.995844 where: bonds (distance) C4'-P energy: -21.487 bonds (distance) P-C4' energy: -17.997 flat angles C4'-P-C4' energy: -21.177 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -33.869 Dist. restrs. and SS energy: 1.925 (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: 360 Temperature: 1.250000 Total energy: -569.695188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.695188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.910047 (E_RNA) where: Base-Base interactions energy: -415.933 where: short stacking energy: -160.881 Base-Backbone interact. energy: -0.741 local terms energy: -153.235973 where: bonds (distance) C4'-P energy: -25.722 bonds (distance) P-C4' energy: -26.331 flat angles C4'-P-C4' energy: -28.572 flat angles P-C4'-P energy: -25.005 tors. eta vs tors. theta energy: -47.606 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -501.878799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.878799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.778342 (E_RNA) where: Base-Base interactions energy: -376.424 where: short stacking energy: -140.410 Base-Backbone interact. energy: 0.287 local terms energy: -126.641230 where: bonds (distance) C4'-P energy: -21.398 bonds (distance) P-C4' energy: -23.009 flat angles C4'-P-C4' energy: -28.882 flat angles P-C4'-P energy: -13.051 tors. eta vs tors. theta energy: -40.301 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -470.759040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.759040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.470747 (E_RNA) where: Base-Base interactions energy: -345.807 where: short stacking energy: -134.783 Base-Backbone interact. energy: -0.001 local terms energy: -127.877868 where: bonds (distance) C4'-P energy: -20.367 bonds (distance) P-C4' energy: -20.021 flat angles C4'-P-C4' energy: -28.686 flat angles P-C4'-P energy: -16.422 tors. eta vs tors. theta energy: -42.383 Dist. restrs. and SS energy: 2.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -591.684158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.684158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.834374 (E_RNA) where: Base-Base interactions energy: -427.985 where: short stacking energy: -163.913 Base-Backbone interact. energy: -0.001 local terms energy: -163.848382 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -31.397 flat angles C4'-P-C4' energy: -32.658 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -51.393 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: 9 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -580.687177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.687177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.194678 (E_RNA) where: Base-Base interactions energy: -417.274 where: short stacking energy: -155.192 Base-Backbone interact. energy: -0.043 local terms energy: -163.877875 where: bonds (distance) C4'-P energy: -29.211 bonds (distance) P-C4' energy: -28.207 flat angles C4'-P-C4' energy: -31.710 flat angles P-C4'-P energy: -24.902 tors. eta vs tors. theta energy: -49.848 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: 3 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -580.562990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.562990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.695002 (E_RNA) where: Base-Base interactions energy: -428.750 where: short stacking energy: -164.392 Base-Backbone interact. energy: -0.003 local terms energy: -151.941585 where: bonds (distance) C4'-P energy: -26.667 bonds (distance) P-C4' energy: -21.841 flat angles C4'-P-C4' energy: -32.488 flat angles P-C4'-P energy: -24.665 tors. eta vs tors. theta energy: -46.281 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: 2 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -578.782744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.782744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.487231 (E_RNA) where: Base-Base interactions energy: -423.723 where: short stacking energy: -161.382 Base-Backbone interact. energy: -0.009 local terms energy: -155.754970 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -31.179 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -49.752 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -574.691510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.691510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.980199 (E_RNA) where: Base-Base interactions energy: -419.171 where: short stacking energy: -162.547 Base-Backbone interact. energy: -0.000 local terms energy: -155.809133 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -30.871 flat angles C4'-P-C4' energy: -33.099 flat angles P-C4'-P energy: -20.006 tors. eta vs tors. theta energy: -46.211 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -551.402127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.402127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.566873 (E_RNA) where: Base-Base interactions energy: -405.881 where: short stacking energy: -156.238 Base-Backbone interact. energy: -0.166 local terms energy: -145.520603 where: bonds (distance) C4'-P energy: -14.392 bonds (distance) P-C4' energy: -25.530 flat angles C4'-P-C4' energy: -31.680 flat angles P-C4'-P energy: -24.130 tors. eta vs tors. theta energy: -49.789 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: 361 Temperature: 1.200000 Total energy: -471.199549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.199549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.211714 (E_RNA) where: Base-Base interactions energy: -352.160 where: short stacking energy: -127.730 Base-Backbone interact. energy: -0.009 local terms energy: -124.043369 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -18.706 flat angles C4'-P-C4' energy: -31.808 flat angles P-C4'-P energy: -14.839 tors. eta vs tors. theta energy: -33.548 Dist. restrs. and SS energy: 5.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -558.141406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.141406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.545655 (E_RNA) where: Base-Base interactions energy: -411.152 where: short stacking energy: -161.845 Base-Backbone interact. energy: -0.004 local terms energy: -150.227024 where: bonds (distance) C4'-P energy: -25.957 bonds (distance) P-C4' energy: -28.221 flat angles C4'-P-C4' energy: -28.329 flat angles P-C4'-P energy: -20.873 tors. eta vs tors. theta energy: -46.847 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.838 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -499.278451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.278451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.169649 (E_RNA) where: Base-Base interactions energy: -372.480 where: short stacking energy: -139.504 Base-Backbone interact. energy: -2.055 local terms energy: -127.635144 where: bonds (distance) C4'-P energy: -26.187 bonds (distance) P-C4' energy: -20.946 flat angles C4'-P-C4' energy: -26.085 flat angles P-C4'-P energy: -16.413 tors. eta vs tors. theta energy: -38.003 Dist. restrs. and SS energy: 2.891 (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: 10 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -474.451450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.451450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.830858 (E_RNA) where: Base-Base interactions energy: -357.596 where: short stacking energy: -131.478 Base-Backbone interact. energy: -0.613 local terms energy: -118.621734 where: bonds (distance) C4'-P energy: -23.153 bonds (distance) P-C4' energy: -21.538 flat angles C4'-P-C4' energy: -27.121 flat angles P-C4'-P energy: -8.754 tors. eta vs tors. theta energy: -38.055 Dist. restrs. and SS energy: 2.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -594.852300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.852300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.108452 (E_RNA) where: Base-Base interactions energy: -424.457 where: short stacking energy: -162.524 Base-Backbone interact. energy: -0.002 local terms energy: -170.649556 where: bonds (distance) C4'-P energy: -31.580 bonds (distance) P-C4' energy: -30.939 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -27.619 tors. eta vs tors. theta energy: -49.583 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: 4 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -592.307347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.307347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.563367 (E_RNA) where: Base-Base interactions energy: -425.483 where: short stacking energy: -167.974 Base-Backbone interact. energy: -0.000 local terms energy: -167.080448 where: bonds (distance) C4'-P energy: -29.778 bonds (distance) P-C4' energy: -28.734 flat angles C4'-P-C4' energy: -35.068 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -49.050 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: 362 Temperature: 1.000000 Total energy: -591.821315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.821315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.880913 (E_RNA) where: Base-Base interactions energy: -426.399 where: short stacking energy: -163.719 Base-Backbone interact. energy: -0.001 local terms energy: -165.481378 where: bonds (distance) C4'-P energy: -25.553 bonds (distance) P-C4' energy: -27.970 flat angles C4'-P-C4' energy: -33.750 flat angles P-C4'-P energy: -27.028 tors. eta vs tors. theta energy: -51.180 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: 3 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -574.345872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.345872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.686529 (E_RNA) where: Base-Base interactions energy: -422.836 where: short stacking energy: -166.678 Base-Backbone interact. energy: -0.003 local terms energy: -151.847409 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -26.526 flat angles C4'-P-C4' energy: -28.365 flat angles P-C4'-P energy: -24.507 tors. eta vs tors. theta energy: -48.848 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -558.931912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.931912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.132435 (E_RNA) where: Base-Base interactions energy: -407.240 where: short stacking energy: -155.717 Base-Backbone interact. energy: -0.638 local terms energy: -151.254384 where: bonds (distance) C4'-P energy: -23.644 bonds (distance) P-C4' energy: -26.889 flat angles C4'-P-C4' energy: -29.684 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -48.487 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -553.167388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.167388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.618700 (E_RNA) where: Base-Base interactions energy: -406.712 where: short stacking energy: -155.272 Base-Backbone interact. energy: -0.412 local terms energy: -146.494687 where: bonds (distance) C4'-P energy: -23.070 bonds (distance) P-C4' energy: -24.060 flat angles C4'-P-C4' energy: -28.247 flat angles P-C4'-P energy: -23.309 tors. eta vs tors. theta energy: -47.808 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -553.008806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.008806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.864237 (E_RNA) where: Base-Base interactions energy: -411.104 where: short stacking energy: -156.529 Base-Backbone interact. energy: -0.033 local terms energy: -142.727787 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -23.628 flat angles C4'-P-C4' energy: -27.611 flat angles P-C4'-P energy: -18.262 tors. eta vs tors. theta energy: -47.662 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: 7 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -455.941670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.941670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.078087 (E_RNA) where: Base-Base interactions energy: -334.943 where: short stacking energy: -122.699 Base-Backbone interact. energy: -0.109 local terms energy: -125.026015 where: bonds (distance) C4'-P energy: -19.243 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -28.155 flat angles P-C4'-P energy: -16.151 tors. eta vs tors. theta energy: -34.408 Dist. restrs. and SS energy: 4.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -492.675614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.675614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.226443 (E_RNA) where: Base-Base interactions energy: -362.623 where: short stacking energy: -134.004 Base-Backbone interact. energy: -0.342 local terms energy: -131.261958 where: bonds (distance) C4'-P energy: -22.272 bonds (distance) P-C4' energy: -17.448 flat angles C4'-P-C4' energy: -26.824 flat angles P-C4'-P energy: -25.276 tors. eta vs tors. theta energy: -39.442 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: 10, replica: 10 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -469.948348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.948348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.991637 (E_RNA) where: Base-Base interactions energy: -349.316 where: short stacking energy: -132.491 Base-Backbone interact. energy: 0.544 local terms energy: -128.219074 where: bonds (distance) C4'-P energy: -25.201 bonds (distance) P-C4' energy: -27.123 flat angles C4'-P-C4' energy: -26.076 flat angles P-C4'-P energy: -8.972 tors. eta vs tors. theta energy: -40.848 Dist. restrs. and SS energy: 7.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -593.225638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.225638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.885502 (E_RNA) where: Base-Base interactions energy: -427.239 where: short stacking energy: -169.685 Base-Backbone interact. energy: -0.043 local terms energy: -166.603509 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -31.877 flat angles C4'-P-C4' energy: -34.398 flat angles P-C4'-P energy: -26.530 tors. eta vs tors. theta energy: -51.041 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -590.569117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.569117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.912210 (E_RNA) where: Base-Base interactions energy: -423.925 where: short stacking energy: -166.325 Base-Backbone interact. energy: -0.010 local terms energy: -166.977762 where: bonds (distance) C4'-P energy: -29.563 bonds (distance) P-C4' energy: -29.701 flat angles C4'-P-C4' energy: -32.282 flat angles P-C4'-P energy: -24.443 tors. eta vs tors. theta energy: -50.989 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: 363 Temperature: 1.000000 Total energy: -592.280450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.280450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.523310 (E_RNA) where: Base-Base interactions energy: -425.264 where: short stacking energy: -163.734 Base-Backbone interact. energy: -0.002 local terms energy: -167.256758 where: bonds (distance) C4'-P energy: -31.456 bonds (distance) P-C4' energy: -27.971 flat angles C4'-P-C4' energy: -34.611 flat angles P-C4'-P energy: -24.336 tors. eta vs tors. theta energy: -48.883 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -567.697480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.697480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.738524 (E_RNA) where: Base-Base interactions energy: -423.750 where: short stacking energy: -165.603 Base-Backbone interact. energy: -0.001 local terms energy: -144.573718 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -17.714 flat angles C4'-P-C4' energy: -26.873 flat angles P-C4'-P energy: -26.772 tors. eta vs tors. theta energy: -47.849 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.587 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -564.477886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.477886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.639313 (E_RNA) where: Base-Base interactions energy: -421.115 where: short stacking energy: -161.697 Base-Backbone interact. energy: -0.240 local terms energy: -143.284982 where: bonds (distance) C4'-P energy: -27.469 bonds (distance) P-C4' energy: -19.893 flat angles C4'-P-C4' energy: -26.715 flat angles P-C4'-P energy: -21.348 tors. eta vs tors. theta energy: -47.860 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -564.544843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.544843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.735542 (E_RNA) where: Base-Base interactions energy: -409.502 where: short stacking energy: -156.622 Base-Backbone interact. energy: -0.008 local terms energy: -155.225589 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -27.867 flat angles C4'-P-C4' energy: -29.256 flat angles P-C4'-P energy: -25.156 tors. eta vs tors. theta energy: -48.480 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -550.684019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.684019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.834030 (E_RNA) where: Base-Base interactions energy: -403.934 where: short stacking energy: -153.933 Base-Backbone interact. energy: -0.396 local terms energy: -146.503318 where: bonds (distance) C4'-P energy: -20.007 bonds (distance) P-C4' energy: -25.087 flat angles C4'-P-C4' energy: -33.495 flat angles P-C4'-P energy: -19.550 tors. eta vs tors. theta energy: -48.363 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -497.595826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.595826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.413360 (E_RNA) where: Base-Base interactions energy: -368.382 where: short stacking energy: -134.387 Base-Backbone interact. energy: 0.604 local terms energy: -131.016134 where: bonds (distance) C4'-P energy: -22.274 bonds (distance) P-C4' energy: -22.520 flat angles C4'-P-C4' energy: -27.902 flat angles P-C4'-P energy: -23.185 tors. eta vs tors. theta energy: -35.133 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -444.105050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.105050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.198354 (E_RNA) where: Base-Base interactions energy: -321.671 where: short stacking energy: -112.996 Base-Backbone interact. energy: 0.533 local terms energy: -125.060439 where: bonds (distance) C4'-P energy: -24.203 bonds (distance) P-C4' energy: -21.867 flat angles C4'-P-C4' energy: -28.489 flat angles P-C4'-P energy: -19.638 tors. eta vs tors. theta energy: -30.863 Dist. restrs. and SS energy: 2.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -464.011342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.011342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.099918 (E_RNA) where: Base-Base interactions energy: -341.187 where: short stacking energy: -120.166 Base-Backbone interact. energy: -0.345 local terms energy: -125.568495 where: bonds (distance) C4'-P energy: -27.261 bonds (distance) P-C4' energy: -22.046 flat angles C4'-P-C4' energy: -19.694 flat angles P-C4'-P energy: -19.375 tors. eta vs tors. theta energy: -37.192 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: 1, replica: 4 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -594.717738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.717738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.816899 (E_RNA) where: Base-Base interactions energy: -431.774 where: short stacking energy: -163.992 Base-Backbone interact. energy: -0.042 local terms energy: -163.000590 where: bonds (distance) C4'-P energy: -28.930 bonds (distance) P-C4' energy: -31.923 flat angles C4'-P-C4' energy: -30.570 flat angles P-C4'-P energy: -21.462 tors. eta vs tors. theta energy: -50.116 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: 9 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -589.537811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.537811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.743949 (E_RNA) where: Base-Base interactions energy: -436.351 where: short stacking energy: -166.323 Base-Backbone interact. energy: -0.001 local terms energy: -153.391875 where: bonds (distance) C4'-P energy: -25.279 bonds (distance) P-C4' energy: -23.793 flat angles C4'-P-C4' energy: -31.868 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -49.796 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -575.525397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.525397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.765169 (E_RNA) where: Base-Base interactions energy: -419.090 where: short stacking energy: -155.397 Base-Backbone interact. energy: -0.001 local terms energy: -157.152631 where: bonds (distance) C4'-P energy: -30.738 bonds (distance) P-C4' energy: -23.792 flat angles C4'-P-C4' energy: -29.484 flat angles P-C4'-P energy: -22.729 tors. eta vs tors. theta energy: -50.410 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.479 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -582.168718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.168718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.237709 (E_RNA) where: Base-Base interactions energy: -413.573 where: short stacking energy: -159.529 Base-Backbone interact. energy: -0.003 local terms energy: -168.662082 where: bonds (distance) C4'-P energy: -30.605 bonds (distance) P-C4' energy: -30.637 flat angles C4'-P-C4' energy: -32.601 flat angles P-C4'-P energy: -25.161 tors. eta vs tors. theta energy: -49.658 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -573.076600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.076600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.536681 (E_RNA) where: Base-Base interactions energy: -419.761 where: short stacking energy: -160.584 Base-Backbone interact. energy: -0.007 local terms energy: -153.768805 where: bonds (distance) C4'-P energy: -25.802 bonds (distance) P-C4' energy: -27.714 flat angles C4'-P-C4' energy: -29.473 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -49.215 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -555.676408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.676408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.173941 (E_RNA) where: Base-Base interactions energy: -403.670 where: short stacking energy: -160.548 Base-Backbone interact. energy: -0.085 local terms energy: -152.419213 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -26.833 flat angles C4'-P-C4' energy: -28.101 flat angles P-C4'-P energy: -22.350 tors. eta vs tors. theta energy: -49.758 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -539.462254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.462254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.086701 (E_RNA) where: Base-Base interactions energy: -404.315 where: short stacking energy: -155.840 Base-Backbone interact. energy: -0.212 local terms energy: -135.559032 where: bonds (distance) C4'-P energy: -24.577 bonds (distance) P-C4' energy: -14.580 flat angles C4'-P-C4' energy: -27.794 flat angles P-C4'-P energy: -20.682 tors. eta vs tors. theta energy: -47.926 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: 8 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -501.130903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.130903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.832415 (E_RNA) where: Base-Base interactions energy: -368.621 where: short stacking energy: -140.096 Base-Backbone interact. energy: 0.101 local terms energy: -134.523221 where: bonds (distance) C4'-P energy: -23.475 bonds (distance) P-C4' energy: -21.661 flat angles C4'-P-C4' energy: -29.691 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -38.832 Dist. restrs. and SS energy: 1.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -490.195683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.195683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.617251 (E_RNA) where: Base-Base interactions energy: -365.552 where: short stacking energy: -129.661 Base-Backbone interact. energy: 0.332 local terms energy: -128.397462 where: bonds (distance) C4'-P energy: -28.318 bonds (distance) P-C4' energy: -20.430 flat angles C4'-P-C4' energy: -20.338 flat angles P-C4'-P energy: -20.893 tors. eta vs tors. theta energy: -38.418 Dist. restrs. and SS energy: 3.422 (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: 7 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -432.761861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.761861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.491067 (E_RNA) where: Base-Base interactions energy: -314.394 where: short stacking energy: -118.847 Base-Backbone interact. energy: -0.084 local terms energy: -121.013652 where: bonds (distance) C4'-P energy: -21.326 bonds (distance) P-C4' energy: -29.895 flat angles C4'-P-C4' energy: -21.483 flat angles P-C4'-P energy: -15.506 tors. eta vs tors. theta energy: -32.805 Dist. restrs. and SS energy: 2.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -595.371300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.371300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.570773 (E_RNA) where: Base-Base interactions energy: -435.199 where: short stacking energy: -170.371 Base-Backbone interact. energy: -0.042 local terms energy: -160.329904 where: bonds (distance) C4'-P energy: -26.307 bonds (distance) P-C4' energy: -29.660 flat angles C4'-P-C4' energy: -31.405 flat angles P-C4'-P energy: -22.108 tors. eta vs tors. theta energy: -50.849 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: 9 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -594.410605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.410605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.993069 (E_RNA) where: Base-Base interactions energy: -426.218 where: short stacking energy: -165.739 Base-Backbone interact. energy: -0.001 local terms energy: -168.773949 where: bonds (distance) C4'-P energy: -27.295 bonds (distance) P-C4' energy: -31.041 flat angles C4'-P-C4' energy: -35.738 flat angles P-C4'-P energy: -24.484 tors. eta vs tors. theta energy: -50.215 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -569.130609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.130609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.334701 (E_RNA) where: Base-Base interactions energy: -419.914 where: short stacking energy: -157.048 Base-Backbone interact. energy: -0.002 local terms energy: -149.418037 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -23.139 flat angles C4'-P-C4' energy: -27.650 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -50.433 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: 4, replica: 2 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -571.658557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.658557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.150772 (E_RNA) where: Base-Base interactions energy: -407.529 where: short stacking energy: -161.554 Base-Backbone interact. energy: -0.002 local terms energy: -164.619602 where: bonds (distance) C4'-P energy: -30.371 bonds (distance) P-C4' energy: -31.887 flat angles C4'-P-C4' energy: -30.430 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -50.183 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -563.595299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.595299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.816896 (E_RNA) where: Base-Base interactions energy: -419.685 where: short stacking energy: -159.683 Base-Backbone interact. energy: -0.002 local terms energy: -144.129942 where: bonds (distance) C4'-P energy: -19.461 bonds (distance) P-C4' energy: -22.630 flat angles C4'-P-C4' energy: -30.273 flat angles P-C4'-P energy: -20.430 tors. eta vs tors. theta energy: -51.335 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: 1 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -562.238109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.238109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.713000 (E_RNA) where: Base-Base interactions energy: -411.579 where: short stacking energy: -153.010 Base-Backbone interact. energy: -0.002 local terms energy: -151.131372 where: bonds (distance) C4'-P energy: -19.269 bonds (distance) P-C4' energy: -24.515 flat angles C4'-P-C4' energy: -30.754 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -51.214 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: 5 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -556.264889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.264889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.755406 (E_RNA) where: Base-Base interactions energy: -406.689 where: short stacking energy: -159.119 Base-Backbone interact. energy: -0.003 local terms energy: -150.063429 where: bonds (distance) C4'-P energy: -22.257 bonds (distance) P-C4' energy: -25.113 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -23.552 tors. eta vs tors. theta energy: -49.159 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -506.346553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.346553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.884681 (E_RNA) where: Base-Base interactions energy: -374.472 where: short stacking energy: -125.497 Base-Backbone interact. energy: -0.014 local terms energy: -133.397908 where: bonds (distance) C4'-P energy: -22.709 bonds (distance) P-C4' energy: -29.962 flat angles C4'-P-C4' energy: -23.945 flat angles P-C4'-P energy: -18.599 tors. eta vs tors. theta energy: -38.183 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: 9, replica: 8 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -488.039121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.039121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.536639 (E_RNA) where: Base-Base interactions energy: -358.377 where: short stacking energy: -131.147 Base-Backbone interact. energy: -0.178 local terms energy: -130.981616 where: bonds (distance) C4'-P energy: -28.752 bonds (distance) P-C4' energy: -18.644 flat angles C4'-P-C4' energy: -25.701 flat angles P-C4'-P energy: -22.357 tors. eta vs tors. theta energy: -35.527 Dist. restrs. and SS energy: 1.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -437.019688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.019688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.581060 (E_RNA) where: Base-Base interactions energy: -319.115 where: short stacking energy: -105.404 Base-Backbone interact. energy: 0.780 local terms energy: -124.300386 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -32.210 flat angles C4'-P-C4' energy: -21.266 flat angles P-C4'-P energy: -15.963 tors. eta vs tors. theta energy: -28.324 Dist. restrs. and SS energy: 4.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.054 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -594.116208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.116208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.273867 (E_RNA) where: Base-Base interactions energy: -421.532 where: short stacking energy: -163.191 Base-Backbone interact. energy: -0.001 local terms energy: -172.740487 where: bonds (distance) C4'-P energy: -29.166 bonds (distance) P-C4' energy: -28.383 flat angles C4'-P-C4' energy: -36.460 flat angles P-C4'-P energy: -25.739 tors. eta vs tors. theta energy: -52.993 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: 4 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -586.409693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.409693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.753018 (E_RNA) where: Base-Base interactions energy: -426.420 where: short stacking energy: -165.743 Base-Backbone interact. energy: -0.335 local terms energy: -159.997692 where: bonds (distance) C4'-P energy: -30.106 bonds (distance) P-C4' energy: -30.502 flat angles C4'-P-C4' energy: -27.918 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -50.198 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: 3 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -567.067468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.067468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.525839 (E_RNA) where: Base-Base interactions energy: -426.117 where: short stacking energy: -163.641 Base-Backbone interact. energy: -0.165 local terms energy: -141.243966 where: bonds (distance) C4'-P energy: -18.513 bonds (distance) P-C4' energy: -27.096 flat angles C4'-P-C4' energy: -27.174 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -49.117 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -576.218792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.218792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.034368 (E_RNA) where: Base-Base interactions energy: -424.941 where: short stacking energy: -160.898 Base-Backbone interact. energy: -0.001 local terms energy: -152.092299 where: bonds (distance) C4'-P energy: -20.539 bonds (distance) P-C4' energy: -25.291 flat angles C4'-P-C4' energy: -33.358 flat angles P-C4'-P energy: -24.270 tors. eta vs tors. theta energy: -48.634 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: 5, replica: 6 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -555.844748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.844748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.967383 (E_RNA) where: Base-Base interactions energy: -414.075 where: short stacking energy: -157.967 Base-Backbone interact. energy: -0.006 local terms energy: -141.885798 where: bonds (distance) C4'-P energy: -14.214 bonds (distance) P-C4' energy: -25.379 flat angles C4'-P-C4' energy: -28.052 flat angles P-C4'-P energy: -25.176 tors. eta vs tors. theta energy: -49.066 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -568.314662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.314662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.595145 (E_RNA) where: Base-Base interactions energy: -419.130 where: short stacking energy: -160.001 Base-Backbone interact. energy: -0.002 local terms energy: -149.462446 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -30.099 flat angles C4'-P-C4' energy: -22.427 flat angles P-C4'-P energy: -20.317 tors. eta vs tors. theta energy: -48.981 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: 5 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -550.450675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.450675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.687401 (E_RNA) where: Base-Base interactions energy: -404.453 where: short stacking energy: -151.299 Base-Backbone interact. energy: -0.083 local terms energy: -146.151314 where: bonds (distance) C4'-P energy: -18.140 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -28.822 flat angles P-C4'-P energy: -23.784 tors. eta vs tors. theta energy: -48.623 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -483.320203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.320203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.427041 (E_RNA) where: Base-Base interactions energy: -358.030 where: short stacking energy: -125.443 Base-Backbone interact. energy: -0.029 local terms energy: -127.367980 where: bonds (distance) C4'-P energy: -21.068 bonds (distance) P-C4' energy: -25.598 flat angles C4'-P-C4' energy: -24.775 flat angles P-C4'-P energy: -18.932 tors. eta vs tors. theta energy: -36.996 Dist. restrs. and SS energy: 2.107 (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: 7 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -435.277599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.277599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.416103 (E_RNA) where: Base-Base interactions energy: -318.252 where: short stacking energy: -116.332 Base-Backbone interact. energy: -0.182 local terms energy: -126.496881 where: bonds (distance) C4'-P energy: -13.741 bonds (distance) P-C4' energy: -27.348 flat angles C4'-P-C4' energy: -33.850 flat angles P-C4'-P energy: -17.693 tors. eta vs tors. theta energy: -33.866 Dist. restrs. and SS energy: 9.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.515 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -456.558781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.558781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.991529 (E_RNA) where: Base-Base interactions energy: -337.554 where: short stacking energy: -117.729 Base-Backbone interact. energy: -0.800 local terms energy: -120.637945 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -23.131 flat angles C4'-P-C4' energy: -21.133 flat angles P-C4'-P energy: -14.376 tors. eta vs tors. theta energy: -37.913 Dist. restrs. and SS energy: 2.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -596.738919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.738919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.963434 (E_RNA) where: Base-Base interactions energy: -429.996 where: short stacking energy: -164.858 Base-Backbone interact. energy: -0.001 local terms energy: -166.965630 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -31.016 flat angles C4'-P-C4' energy: -34.924 flat angles P-C4'-P energy: -23.394 tors. eta vs tors. theta energy: -51.381 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -589.621262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.621262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.997245 (E_RNA) where: Base-Base interactions energy: -430.575 where: short stacking energy: -163.893 Base-Backbone interact. energy: -0.002 local terms energy: -159.420290 where: bonds (distance) C4'-P energy: -24.981 bonds (distance) P-C4' energy: -29.636 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -25.574 tors. eta vs tors. theta energy: -48.263 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -577.445758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.445758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.855573 (E_RNA) where: Base-Base interactions energy: -416.167 where: short stacking energy: -158.707 Base-Backbone interact. energy: -0.007 local terms energy: -161.681187 where: bonds (distance) C4'-P energy: -28.317 bonds (distance) P-C4' energy: -33.207 flat angles C4'-P-C4' energy: -27.254 flat angles P-C4'-P energy: -23.914 tors. eta vs tors. theta energy: -48.990 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -575.832612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.832612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.189796 (E_RNA) where: Base-Base interactions energy: -430.989 where: short stacking energy: -165.698 Base-Backbone interact. energy: -0.125 local terms energy: -147.245932 where: bonds (distance) C4'-P energy: -25.616 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -27.745 flat angles P-C4'-P energy: -21.483 tors. eta vs tors. theta energy: -47.771 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.170 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -567.866910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.866910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.067763 (E_RNA) where: Base-Base interactions energy: -414.011 where: short stacking energy: -158.924 Base-Backbone interact. energy: -0.213 local terms energy: -153.844532 where: bonds (distance) C4'-P energy: -21.447 bonds (distance) P-C4' energy: -24.561 flat angles C4'-P-C4' energy: -32.625 flat angles P-C4'-P energy: -24.168 tors. eta vs tors. theta energy: -51.043 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -558.798110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.798110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.175379 (E_RNA) where: Base-Base interactions energy: -408.504 where: short stacking energy: -157.313 Base-Backbone interact. energy: -0.003 local terms energy: -150.668452 where: bonds (distance) C4'-P energy: -24.764 bonds (distance) P-C4' energy: -26.457 flat angles C4'-P-C4' energy: -30.182 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: -48.402 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -560.504191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.504191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.849297 (E_RNA) where: Base-Base interactions energy: -405.878 where: short stacking energy: -157.665 Base-Backbone interact. energy: -0.003 local terms energy: -155.061418 where: bonds (distance) C4'-P energy: -22.661 bonds (distance) P-C4' energy: -25.810 flat angles C4'-P-C4' energy: -31.348 flat angles P-C4'-P energy: -23.025 tors. eta vs tors. theta energy: -52.217 Dist. restrs. and SS energy: 0.345 (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: 10 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -479.496146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.496146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.646370 (E_RNA) where: Base-Base interactions energy: -352.073 where: short stacking energy: -127.077 Base-Backbone interact. energy: -0.012 local terms energy: -129.560970 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -23.826 flat angles C4'-P-C4' energy: -25.631 flat angles P-C4'-P energy: -16.655 tors. eta vs tors. theta energy: -36.221 Dist. restrs. and SS energy: 2.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -449.455886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.455886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.460476 (E_RNA) where: Base-Base interactions energy: -329.985 where: short stacking energy: -116.705 Base-Backbone interact. energy: -0.771 local terms energy: -119.704321 where: bonds (distance) C4'-P energy: -23.537 bonds (distance) P-C4' energy: -23.403 flat angles C4'-P-C4' energy: -22.840 flat angles P-C4'-P energy: -18.215 tors. eta vs tors. theta energy: -31.710 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: 8 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -468.511044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.511044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.768666 (E_RNA) where: Base-Base interactions energy: -353.013 where: short stacking energy: -133.468 Base-Backbone interact. energy: -0.005 local terms energy: -118.750627 where: bonds (distance) C4'-P energy: -22.211 bonds (distance) P-C4' energy: -19.305 flat angles C4'-P-C4' energy: -22.717 flat angles P-C4'-P energy: -18.420 tors. eta vs tors. theta energy: -36.097 Dist. restrs. and SS energy: 3.258 (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: 3 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -593.893198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.893198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.228942 (E_RNA) where: Base-Base interactions energy: -428.466 where: short stacking energy: -163.169 Base-Backbone interact. energy: -0.005 local terms energy: -165.758350 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -28.831 flat angles C4'-P-C4' energy: -34.749 flat angles P-C4'-P energy: -26.410 tors. eta vs tors. theta energy: -49.149 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: 2, replica: 9 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -593.315727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.315727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.501992 (E_RNA) where: Base-Base interactions energy: -433.661 where: short stacking energy: -167.941 Base-Backbone interact. energy: -0.001 local terms energy: -159.839915 where: bonds (distance) C4'-P energy: -22.404 bonds (distance) P-C4' energy: -27.542 flat angles C4'-P-C4' energy: -34.485 flat angles P-C4'-P energy: -25.543 tors. eta vs tors. theta energy: -49.865 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: 6 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -578.866510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.866510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.396049 (E_RNA) where: Base-Base interactions energy: -421.492 where: short stacking energy: -162.731 Base-Backbone interact. energy: -0.280 local terms energy: -157.624792 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -27.256 flat angles C4'-P-C4' energy: -33.729 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -48.998 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: 4, replica: 4 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -580.882521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.882521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.049545 (E_RNA) where: Base-Base interactions energy: -420.760 where: short stacking energy: -163.455 Base-Backbone interact. energy: -0.002 local terms energy: -160.287519 where: bonds (distance) C4'-P energy: -29.518 bonds (distance) P-C4' energy: -25.023 flat angles C4'-P-C4' energy: -30.087 flat angles P-C4'-P energy: -25.444 tors. eta vs tors. theta energy: -50.216 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -569.103894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.103894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.509382 (E_RNA) where: Base-Base interactions energy: -407.518 where: short stacking energy: -153.877 Base-Backbone interact. energy: -0.001 local terms energy: -161.990823 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -30.494 flat angles C4'-P-C4' energy: -32.448 flat angles P-C4'-P energy: -25.674 tors. eta vs tors. theta energy: -49.057 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: 6, replica: 5 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -564.864642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.864642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.095657 (E_RNA) where: Base-Base interactions energy: -413.845 where: short stacking energy: -158.307 Base-Backbone interact. energy: -0.455 local terms energy: -150.795660 where: bonds (distance) C4'-P energy: -26.271 bonds (distance) P-C4' energy: -23.031 flat angles C4'-P-C4' energy: -27.597 flat angles P-C4'-P energy: -26.573 tors. eta vs tors. theta energy: -47.324 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: 368 Temperature: 1.200000 Total energy: -560.720827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.720827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.057289 (E_RNA) where: Base-Base interactions energy: -405.209 where: short stacking energy: -157.843 Base-Backbone interact. energy: -0.001 local terms energy: -155.847585 where: bonds (distance) C4'-P energy: -26.823 bonds (distance) P-C4' energy: -28.293 flat angles C4'-P-C4' energy: -29.004 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -48.430 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -482.130080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.130080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.446030 (E_RNA) where: Base-Base interactions energy: -356.565 where: short stacking energy: -132.271 Base-Backbone interact. energy: -0.173 local terms energy: -129.708388 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -25.518 flat angles C4'-P-C4' energy: -22.349 flat angles P-C4'-P energy: -17.454 tors. eta vs tors. theta energy: -37.197 Dist. restrs. and SS energy: 4.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -505.080376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.080376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.560520 (E_RNA) where: Base-Base interactions energy: -387.175 where: short stacking energy: -142.033 Base-Backbone interact. energy: -0.709 local terms energy: -121.843223 where: bonds (distance) C4'-P energy: -12.023 bonds (distance) P-C4' energy: -22.532 flat angles C4'-P-C4' energy: -31.261 flat angles P-C4'-P energy: -20.637 tors. eta vs tors. theta energy: -35.391 Dist. restrs. and SS energy: 3.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.167 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -433.716339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.716339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.326786 (E_RNA) where: Base-Base interactions energy: -316.363 where: short stacking energy: -110.926 Base-Backbone interact. energy: -0.517 local terms energy: -122.446445 where: bonds (distance) C4'-P energy: -24.597 bonds (distance) P-C4' energy: -22.055 flat angles C4'-P-C4' energy: -25.755 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: -29.375 Dist. restrs. and SS energy: 5.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -589.624687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.624687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.945427 (E_RNA) where: Base-Base interactions energy: -420.471 where: short stacking energy: -165.363 Base-Backbone interact. energy: -0.002 local terms energy: -169.472109 where: bonds (distance) C4'-P energy: -26.004 bonds (distance) P-C4' energy: -29.832 flat angles C4'-P-C4' energy: -35.302 flat angles P-C4'-P energy: -28.378 tors. eta vs tors. theta energy: -49.957 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: 9 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -595.160331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.160331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.376948 (E_RNA) where: Base-Base interactions energy: -428.032 where: short stacking energy: -166.289 Base-Backbone interact. energy: -0.120 local terms energy: -167.225200 where: bonds (distance) C4'-P energy: -30.047 bonds (distance) P-C4' energy: -29.667 flat angles C4'-P-C4' energy: -34.618 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: -52.214 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: 6 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -580.457047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.457047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.918758 (E_RNA) where: Base-Base interactions energy: -428.397 where: short stacking energy: -165.441 Base-Backbone interact. energy: -0.323 local terms energy: -152.694013 where: bonds (distance) C4'-P energy: -25.385 bonds (distance) P-C4' energy: -26.719 flat angles C4'-P-C4' energy: -26.659 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -50.804 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.495 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -575.725058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.725058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.299258 (E_RNA) where: Base-Base interactions energy: -426.865 where: short stacking energy: -162.820 Base-Backbone interact. energy: -0.011 local terms energy: -149.424012 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -20.888 flat angles C4'-P-C4' energy: -29.624 flat angles P-C4'-P energy: -24.768 tors. eta vs tors. theta energy: -49.753 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -573.602301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.602301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.700825 (E_RNA) where: Base-Base interactions energy: -416.913 where: short stacking energy: -157.483 Base-Backbone interact. energy: -0.003 local terms energy: -156.784515 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -32.076 flat angles P-C4'-P energy: -25.032 tors. eta vs tors. theta energy: -49.733 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: 6, replica: 1 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -569.854287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.854287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.374274 (E_RNA) where: Base-Base interactions energy: -413.030 where: short stacking energy: -158.454 Base-Backbone interact. energy: -0.135 local terms energy: -157.303067 where: bonds (distance) C4'-P energy: -28.868 bonds (distance) P-C4' energy: -28.464 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -18.184 tors. eta vs tors. theta energy: -50.744 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -553.138585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.138585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.487708 (E_RNA) where: Base-Base interactions energy: -403.539 where: short stacking energy: -157.473 Base-Backbone interact. energy: -0.242 local terms energy: -149.706501 where: bonds (distance) C4'-P energy: -27.152 bonds (distance) P-C4' energy: -21.506 flat angles C4'-P-C4' energy: -26.900 flat angles P-C4'-P energy: -23.366 tors. eta vs tors. theta energy: -50.782 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: 8 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -503.791555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.791555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.448719 (E_RNA) where: Base-Base interactions energy: -367.762 where: short stacking energy: -129.105 Base-Backbone interact. energy: 1.060 local terms energy: -137.746553 where: bonds (distance) C4'-P energy: -26.493 bonds (distance) P-C4' energy: -22.167 flat angles C4'-P-C4' energy: -29.775 flat angles P-C4'-P energy: -18.819 tors. eta vs tors. theta energy: -40.493 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -488.852026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.852026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.381796 (E_RNA) where: Base-Base interactions energy: -363.082 where: short stacking energy: -136.676 Base-Backbone interact. energy: -0.021 local terms energy: -131.279758 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -23.579 flat angles C4'-P-C4' energy: -30.210 flat angles P-C4'-P energy: -15.886 tors. eta vs tors. theta energy: -36.729 Dist. restrs. and SS energy: 5.530 (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: 369 Temperature: 1.350000 Total energy: -417.828267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.828267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.264475 (E_RNA) where: Base-Base interactions energy: -309.274 where: short stacking energy: -119.686 Base-Backbone interact. energy: 0.498 local terms energy: -112.487586 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -19.841 flat angles C4'-P-C4' energy: -23.432 flat angles P-C4'-P energy: -17.116 tors. eta vs tors. theta energy: -30.107 Dist. restrs. and SS energy: 3.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -599.841014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.841014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.977095 (E_RNA) where: Base-Base interactions energy: -430.644 where: short stacking energy: -168.270 Base-Backbone interact. energy: -0.587 local terms energy: -168.746240 where: bonds (distance) C4'-P energy: -28.542 bonds (distance) P-C4' energy: -30.702 flat angles C4'-P-C4' energy: -33.609 flat angles P-C4'-P energy: -25.745 tors. eta vs tors. theta energy: -50.148 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: 3 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -582.913545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.913545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.249160 (E_RNA) where: Base-Base interactions energy: -420.979 where: short stacking energy: -160.247 Base-Backbone interact. energy: 0.169 local terms energy: -162.439276 where: bonds (distance) C4'-P energy: -29.821 bonds (distance) P-C4' energy: -25.457 flat angles C4'-P-C4' energy: -30.534 flat angles P-C4'-P energy: -27.562 tors. eta vs tors. theta energy: -49.065 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -589.568213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.568213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.054046 (E_RNA) where: Base-Base interactions energy: -424.579 where: short stacking energy: -170.080 Base-Backbone interact. energy: -0.001 local terms energy: -165.474026 where: bonds (distance) C4'-P energy: -26.018 bonds (distance) P-C4' energy: -31.930 flat angles C4'-P-C4' energy: -32.458 flat angles P-C4'-P energy: -24.001 tors. eta vs tors. theta energy: -51.068 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: 6 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -567.621885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.621885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.974993 (E_RNA) where: Base-Base interactions energy: -417.471 where: short stacking energy: -159.122 Base-Backbone interact. energy: -0.126 local terms energy: -150.378666 where: bonds (distance) C4'-P energy: -27.025 bonds (distance) P-C4' energy: -26.042 flat angles C4'-P-C4' energy: -26.446 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -48.386 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -584.533789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.533789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.810642 (E_RNA) where: Base-Base interactions energy: -412.992 where: short stacking energy: -159.872 Base-Backbone interact. energy: -0.284 local terms energy: -171.535386 where: bonds (distance) C4'-P energy: -27.511 bonds (distance) P-C4' energy: -33.460 flat angles C4'-P-C4' energy: -34.066 flat angles P-C4'-P energy: -26.662 tors. eta vs tors. theta energy: -49.837 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -569.723205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.723205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.460850 (E_RNA) where: Base-Base interactions energy: -412.037 where: short stacking energy: -162.802 Base-Backbone interact. energy: -0.003 local terms energy: -158.421167 where: bonds (distance) C4'-P energy: -21.689 bonds (distance) P-C4' energy: -29.553 flat angles C4'-P-C4' energy: -35.211 flat angles P-C4'-P energy: -23.642 tors. eta vs tors. theta energy: -48.326 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -559.850695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.850695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.428854 (E_RNA) where: Base-Base interactions energy: -413.221 where: short stacking energy: -157.221 Base-Backbone interact. energy: -0.001 local terms energy: -147.206971 where: bonds (distance) C4'-P energy: -21.989 bonds (distance) P-C4' energy: -28.018 flat angles C4'-P-C4' energy: -25.869 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: -47.945 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -486.466041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.466041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.290453 (E_RNA) where: Base-Base interactions energy: -354.194 where: short stacking energy: -131.273 Base-Backbone interact. energy: 4.358 local terms energy: -138.453659 where: bonds (distance) C4'-P energy: -28.195 bonds (distance) P-C4' energy: -18.982 flat angles C4'-P-C4' energy: -28.088 flat angles P-C4'-P energy: -22.783 tors. eta vs tors. theta energy: -40.406 Dist. restrs. and SS energy: 1.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -471.187767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.187767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.398714 (E_RNA) where: Base-Base interactions energy: -363.002 where: short stacking energy: -137.478 Base-Backbone interact. energy: -0.084 local terms energy: -112.312920 where: bonds (distance) C4'-P energy: -23.743 bonds (distance) P-C4' energy: -22.938 flat angles C4'-P-C4' energy: -17.802 flat angles P-C4'-P energy: -11.713 tors. eta vs tors. theta energy: -36.117 Dist. restrs. and SS energy: 4.211 (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: 7 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -396.836990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.836990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.547877 (E_RNA) where: Base-Base interactions energy: -301.626 where: short stacking energy: -110.478 Base-Backbone interact. energy: -0.728 local terms energy: -105.194326 where: bonds (distance) C4'-P energy: -19.938 bonds (distance) P-C4' energy: -21.423 flat angles C4'-P-C4' energy: -19.772 flat angles P-C4'-P energy: -14.628 tors. eta vs tors. theta energy: -29.433 Dist. restrs. and SS energy: 10.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -596.715538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.715538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.817882 (E_RNA) where: Base-Base interactions energy: -426.905 where: short stacking energy: -165.360 Base-Backbone interact. energy: -0.001 local terms energy: -169.912574 where: bonds (distance) C4'-P energy: -30.980 bonds (distance) P-C4' energy: -30.537 flat angles C4'-P-C4' energy: -33.477 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -52.594 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -592.895008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.895008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.299141 (E_RNA) where: Base-Base interactions energy: -431.947 where: short stacking energy: -170.536 Base-Backbone interact. energy: -0.124 local terms energy: -161.228778 where: bonds (distance) C4'-P energy: -21.584 bonds (distance) P-C4' energy: -28.092 flat angles C4'-P-C4' energy: -35.469 flat angles P-C4'-P energy: -26.524 tors. eta vs tors. theta energy: -49.560 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -581.431199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.431199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.700336 (E_RNA) where: Base-Base interactions energy: -428.016 where: short stacking energy: -167.440 Base-Backbone interact. energy: 0.401 local terms energy: -154.085427 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -22.523 flat angles C4'-P-C4' energy: -32.459 flat angles P-C4'-P energy: -26.290 tors. eta vs tors. theta energy: -51.169 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: 371 Temperature: 1.050000 Total energy: -578.589972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.589972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.153232 (E_RNA) where: Base-Base interactions energy: -423.034 where: short stacking energy: -164.573 Base-Backbone interact. energy: -0.284 local terms energy: -155.835258 where: bonds (distance) C4'-P energy: -21.519 bonds (distance) P-C4' energy: -27.833 flat angles C4'-P-C4' energy: -32.752 flat angles P-C4'-P energy: -23.672 tors. eta vs tors. theta energy: -50.060 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -556.066229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.066229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.280545 (E_RNA) where: Base-Base interactions energy: -418.376 where: short stacking energy: -155.566 Base-Backbone interact. energy: -0.003 local terms energy: -138.993050 where: bonds (distance) C4'-P energy: -18.377 bonds (distance) P-C4' energy: -18.889 flat angles C4'-P-C4' energy: -30.082 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: -47.524 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.092 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -559.399961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.399961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.690177 (E_RNA) where: Base-Base interactions energy: -411.948 where: short stacking energy: -155.444 Base-Backbone interact. energy: -0.005 local terms energy: -147.737035 where: bonds (distance) C4'-P energy: -15.267 bonds (distance) P-C4' energy: -21.117 flat angles C4'-P-C4' energy: -33.397 flat angles P-C4'-P energy: -27.889 tors. eta vs tors. theta energy: -50.067 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -556.308404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.308404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.524691 (E_RNA) where: Base-Base interactions energy: -414.624 where: short stacking energy: -160.255 Base-Backbone interact. energy: -0.013 local terms energy: -141.887926 where: bonds (distance) C4'-P energy: -20.967 bonds (distance) P-C4' energy: -21.050 flat angles C4'-P-C4' energy: -23.826 flat angles P-C4'-P energy: -27.306 tors. eta vs tors. theta energy: -48.739 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: 10 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -491.659781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.659781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.618485 (E_RNA) where: Base-Base interactions energy: -365.751 where: short stacking energy: -140.718 Base-Backbone interact. energy: -0.092 local terms energy: -128.775222 where: bonds (distance) C4'-P energy: -23.007 bonds (distance) P-C4' energy: -23.963 flat angles C4'-P-C4' energy: -24.589 flat angles P-C4'-P energy: -16.189 tors. eta vs tors. theta energy: -41.026 Dist. restrs. and SS energy: 2.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -493.312350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.312350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.111177 (E_RNA) where: Base-Base interactions energy: -377.320 where: short stacking energy: -138.805 Base-Backbone interact. energy: -1.291 local terms energy: -116.055204 where: bonds (distance) C4'-P energy: -20.676 bonds (distance) P-C4' energy: -15.809 flat angles C4'-P-C4' energy: -22.049 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -35.702 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.556 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -413.945375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.945375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.876577 (E_RNA) where: Base-Base interactions energy: -317.389 where: short stacking energy: -113.357 Base-Backbone interact. energy: 3.881 local terms energy: -110.368648 where: bonds (distance) C4'-P energy: -14.454 bonds (distance) P-C4' energy: -29.034 flat angles C4'-P-C4' energy: -26.308 flat angles P-C4'-P energy: -17.079 tors. eta vs tors. theta energy: -23.493 Dist. restrs. and SS energy: 9.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -592.700842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.700842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.848006 (E_RNA) where: Base-Base interactions energy: -439.237 where: short stacking energy: -171.256 Base-Backbone interact. energy: -0.206 local terms energy: -153.405567 where: bonds (distance) C4'-P energy: -21.533 bonds (distance) P-C4' energy: -25.141 flat angles C4'-P-C4' energy: -33.366 flat angles P-C4'-P energy: -21.334 tors. eta vs tors. theta energy: -52.031 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: 9 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -588.481636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.481636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.653043 (E_RNA) where: Base-Base interactions energy: -424.934 where: short stacking energy: -165.948 Base-Backbone interact. energy: -0.002 local terms energy: -163.717322 where: bonds (distance) C4'-P energy: -26.418 bonds (distance) P-C4' energy: -28.660 flat angles C4'-P-C4' energy: -34.461 flat angles P-C4'-P energy: -24.739 tors. eta vs tors. theta energy: -49.440 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -582.870836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.870836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.222475 (E_RNA) where: Base-Base interactions energy: -417.953 where: short stacking energy: -155.147 Base-Backbone interact. energy: -0.502 local terms energy: -164.767803 where: bonds (distance) C4'-P energy: -25.610 bonds (distance) P-C4' energy: -27.289 flat angles C4'-P-C4' energy: -35.529 flat angles P-C4'-P energy: -26.137 tors. eta vs tors. theta energy: -50.203 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -578.079549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.079549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.675684 (E_RNA) where: Base-Base interactions energy: -422.020 where: short stacking energy: -166.921 Base-Backbone interact. energy: -0.012 local terms energy: -156.643711 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -26.219 flat angles C4'-P-C4' energy: -32.917 flat angles P-C4'-P energy: -22.073 tors. eta vs tors. theta energy: -51.517 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -562.720443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.720443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.991327 (E_RNA) where: Base-Base interactions energy: -419.934 where: short stacking energy: -155.874 Base-Backbone interact. energy: -0.003 local terms energy: -143.638621 where: bonds (distance) C4'-P energy: -20.112 bonds (distance) P-C4' energy: -26.661 flat angles C4'-P-C4' energy: -33.740 flat angles P-C4'-P energy: -15.028 tors. eta vs tors. theta energy: -48.098 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.584 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -556.300659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.300659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.867735 (E_RNA) where: Base-Base interactions energy: -404.082 where: short stacking energy: -153.657 Base-Backbone interact. energy: -0.003 local terms energy: -152.783011 where: bonds (distance) C4'-P energy: -26.628 bonds (distance) P-C4' energy: -27.181 flat angles C4'-P-C4' energy: -31.337 flat angles P-C4'-P energy: -19.395 tors. eta vs tors. theta energy: -48.243 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -553.555843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.555843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.069333 (E_RNA) where: Base-Base interactions energy: -404.649 where: short stacking energy: -150.074 Base-Backbone interact. energy: -0.002 local terms energy: -149.418132 where: bonds (distance) C4'-P energy: -22.776 bonds (distance) P-C4' energy: -24.596 flat angles C4'-P-C4' energy: -29.297 flat angles P-C4'-P energy: -23.292 tors. eta vs tors. theta energy: -49.457 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: 10 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -478.175753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.175753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.574310 (E_RNA) where: Base-Base interactions energy: -352.606 where: short stacking energy: -126.550 Base-Backbone interact. energy: -0.030 local terms energy: -126.938448 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -23.387 flat angles C4'-P-C4' energy: -25.235 flat angles P-C4'-P energy: -18.392 tors. eta vs tors. theta energy: -37.072 Dist. restrs. and SS energy: 1.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -481.523903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.523903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.217510 (E_RNA) where: Base-Base interactions energy: -361.018 where: short stacking energy: -133.756 Base-Backbone interact. energy: -0.916 local terms energy: -121.703924 where: bonds (distance) C4'-P energy: -23.007 bonds (distance) P-C4' energy: -16.963 flat angles C4'-P-C4' energy: -23.075 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -39.374 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.421 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -418.883573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.883573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.271085 (E_RNA) where: Base-Base interactions energy: -319.268 where: short stacking energy: -118.580 Base-Backbone interact. energy: -0.741 local terms energy: -106.262151 where: bonds (distance) C4'-P energy: -15.344 bonds (distance) P-C4' energy: -23.190 flat angles C4'-P-C4' energy: -22.095 flat angles P-C4'-P energy: -19.459 tors. eta vs tors. theta energy: -26.174 Dist. restrs. and SS energy: 7.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -603.323542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.323542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.635413 (E_RNA) where: Base-Base interactions energy: -434.183 where: short stacking energy: -167.572 Base-Backbone interact. energy: -0.000 local terms energy: -169.451731 where: bonds (distance) C4'-P energy: -25.689 bonds (distance) P-C4' energy: -34.439 flat angles C4'-P-C4' energy: -33.326 flat angles P-C4'-P energy: -24.258 tors. eta vs tors. theta energy: -51.741 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -581.592097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.592097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.026545 (E_RNA) where: Base-Base interactions energy: -420.201 where: short stacking energy: -161.706 Base-Backbone interact. energy: -0.005 local terms energy: -161.820607 where: bonds (distance) C4'-P energy: -28.442 bonds (distance) P-C4' energy: -29.657 flat angles C4'-P-C4' energy: -31.386 flat angles P-C4'-P energy: -22.894 tors. eta vs tors. theta energy: -49.442 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: 9 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -587.128363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.128363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.254709 (E_RNA) where: Base-Base interactions energy: -427.562 where: short stacking energy: -164.758 Base-Backbone interact. energy: -0.018 local terms energy: -159.674623 where: bonds (distance) C4'-P energy: -21.103 bonds (distance) P-C4' energy: -32.272 flat angles C4'-P-C4' energy: -30.454 flat angles P-C4'-P energy: -25.320 tors. eta vs tors. theta energy: -50.526 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: 4 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -572.791469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.791469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.208372 (E_RNA) where: Base-Base interactions energy: -412.442 where: short stacking energy: -155.829 Base-Backbone interact. energy: -0.003 local terms energy: -160.763542 where: bonds (distance) C4'-P energy: -29.179 bonds (distance) P-C4' energy: -28.922 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -21.637 tors. eta vs tors. theta energy: -48.728 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: 6 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -564.086097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.086097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.345415 (E_RNA) where: Base-Base interactions energy: -417.245 where: short stacking energy: -161.319 Base-Backbone interact. energy: -0.002 local terms energy: -147.098476 where: bonds (distance) C4'-P energy: -20.302 bonds (distance) P-C4' energy: -21.997 flat angles C4'-P-C4' energy: -33.171 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -50.535 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -558.457202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.457202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.015211 (E_RNA) where: Base-Base interactions energy: -410.219 where: short stacking energy: -156.220 Base-Backbone interact. energy: -0.487 local terms energy: -148.309262 where: bonds (distance) C4'-P energy: -22.504 bonds (distance) P-C4' energy: -27.765 flat angles C4'-P-C4' energy: -25.233 flat angles P-C4'-P energy: -23.714 tors. eta vs tors. theta energy: -49.092 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -552.913240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.913240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.659141 (E_RNA) where: Base-Base interactions energy: -413.601 where: short stacking energy: -154.909 Base-Backbone interact. energy: -0.008 local terms energy: -140.051028 where: bonds (distance) C4'-P energy: -25.392 bonds (distance) P-C4' energy: -21.171 flat angles C4'-P-C4' energy: -25.942 flat angles P-C4'-P energy: -20.572 tors. eta vs tors. theta energy: -46.974 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -476.731094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.731094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.971313 (E_RNA) where: Base-Base interactions energy: -365.230 where: short stacking energy: -129.393 Base-Backbone interact. energy: 2.400 local terms energy: -116.978882 where: bonds (distance) C4'-P energy: -21.072 bonds (distance) P-C4' energy: -24.130 flat angles C4'-P-C4' energy: -25.298 flat angles P-C4'-P energy: -12.922 tors. eta vs tors. theta energy: -33.556 Dist. restrs. and SS energy: 2.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.838 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -476.759671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.759671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.919945 (E_RNA) where: Base-Base interactions energy: -353.066 where: short stacking energy: -125.899 Base-Backbone interact. energy: -0.239 local terms energy: -126.615872 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -24.130 flat angles C4'-P-C4' energy: -22.126 flat angles P-C4'-P energy: -19.238 tors. eta vs tors. theta energy: -36.071 Dist. restrs. and SS energy: 3.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -414.827794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.827794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.754600 (E_RNA) where: Base-Base interactions energy: -299.308 where: short stacking energy: -109.652 Base-Backbone interact. energy: -2.144 local terms energy: -119.302212 where: bonds (distance) C4'-P energy: -24.469 bonds (distance) P-C4' energy: -24.613 flat angles C4'-P-C4' energy: -29.116 flat angles P-C4'-P energy: -12.129 tors. eta vs tors. theta energy: -28.975 Dist. restrs. and SS energy: 5.927 (S_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: 374 Temperature: 0.900000 Total energy: -591.804463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.804463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.919663 (E_RNA) where: Base-Base interactions energy: -424.811 where: short stacking energy: -162.348 Base-Backbone interact. energy: 0.500 local terms energy: -167.608681 where: bonds (distance) C4'-P energy: -29.956 bonds (distance) P-C4' energy: -32.655 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: -52.112 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: 374 Temperature: 0.950000 Total energy: -592.379860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.379860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.821995 (E_RNA) where: Base-Base interactions energy: -428.182 where: short stacking energy: -165.966 Base-Backbone interact. energy: -0.048 local terms energy: -164.592433 where: bonds (distance) C4'-P energy: -30.346 bonds (distance) P-C4' energy: -25.338 flat angles C4'-P-C4' energy: -32.998 flat angles P-C4'-P energy: -23.486 tors. eta vs tors. theta energy: -52.424 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: 3, replica: 9 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -577.616580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.616580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.860023 (E_RNA) where: Base-Base interactions energy: -426.027 where: short stacking energy: -160.118 Base-Backbone interact. energy: -0.413 local terms energy: -151.420262 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -28.001 flat angles C4'-P-C4' energy: -29.456 flat angles P-C4'-P energy: -21.374 tors. eta vs tors. theta energy: -49.799 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -572.676058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.676058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.185255 (E_RNA) where: Base-Base interactions energy: -423.579 where: short stacking energy: -159.427 Base-Backbone interact. energy: -0.004 local terms energy: -149.601567 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -22.235 flat angles C4'-P-C4' energy: -28.795 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: -51.294 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -565.778452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.778452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.295380 (E_RNA) where: Base-Base interactions energy: -410.798 where: short stacking energy: -162.702 Base-Backbone interact. energy: -0.011 local terms energy: -155.485955 where: bonds (distance) C4'-P energy: -24.422 bonds (distance) P-C4' energy: -29.249 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -24.424 tors. eta vs tors. theta energy: -47.461 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: 6 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -556.620710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.620710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.313107 (E_RNA) where: Base-Base interactions energy: -402.256 where: short stacking energy: -157.668 Base-Backbone interact. energy: -0.002 local terms energy: -155.055115 where: bonds (distance) C4'-P energy: -20.369 bonds (distance) P-C4' energy: -26.963 flat angles C4'-P-C4' energy: -32.322 flat angles P-C4'-P energy: -25.081 tors. eta vs tors. theta energy: -50.320 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: 7, replica: 1 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -563.343239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.343239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.944209 (E_RNA) where: Base-Base interactions energy: -410.677 where: short stacking energy: -160.701 Base-Backbone interact. energy: -0.002 local terms energy: -153.264711 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -23.289 flat angles C4'-P-C4' energy: -30.101 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -51.001 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -480.892464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.892464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.540163 (E_RNA) where: Base-Base interactions energy: -363.410 where: short stacking energy: -132.814 Base-Backbone interact. energy: -1.091 local terms energy: -117.038983 where: bonds (distance) C4'-P energy: -24.019 bonds (distance) P-C4' energy: -18.494 flat angles C4'-P-C4' energy: -28.734 flat angles P-C4'-P energy: -12.439 tors. eta vs tors. theta energy: -33.352 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -485.754909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.754909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.322010 (E_RNA) where: Base-Base interactions energy: -353.272 where: short stacking energy: -134.045 Base-Backbone interact. energy: -0.082 local terms energy: -134.967857 where: bonds (distance) C4'-P energy: -22.405 bonds (distance) P-C4' energy: -31.159 flat angles C4'-P-C4' energy: -27.332 flat angles P-C4'-P energy: -14.982 tors. eta vs tors. theta energy: -39.090 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: 10, replica: 7 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -424.103904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.103904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.420728 (E_RNA) where: Base-Base interactions energy: -314.007 where: short stacking energy: -116.544 Base-Backbone interact. energy: -0.476 local terms energy: -113.938009 where: bonds (distance) C4'-P energy: -22.380 bonds (distance) P-C4' energy: -19.126 flat angles C4'-P-C4' energy: -25.627 flat angles P-C4'-P energy: -14.011 tors. eta vs tors. theta energy: -32.794 Dist. restrs. and SS energy: 4.317 (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: 3 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -597.618989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.618989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.814917 (E_RNA) where: Base-Base interactions energy: -434.331 where: short stacking energy: -169.398 Base-Backbone interact. energy: -0.010 local terms energy: -163.474273 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -26.206 flat angles C4'-P-C4' energy: -36.584 flat angles P-C4'-P energy: -25.554 tors. eta vs tors. theta energy: -49.073 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -589.688724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.688724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.534029 (E_RNA) where: Base-Base interactions energy: -427.809 where: short stacking energy: -165.396 Base-Backbone interact. energy: -0.000 local terms energy: -162.724478 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -30.659 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -50.678 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: 3, replica: 9 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -577.743984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.743984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.994436 (E_RNA) where: Base-Base interactions energy: -422.034 where: short stacking energy: -162.009 Base-Backbone interact. energy: -0.000 local terms energy: -155.960023 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -23.741 flat angles C4'-P-C4' energy: -31.014 flat angles P-C4'-P energy: -24.636 tors. eta vs tors. theta energy: -49.628 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -570.245166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.245166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.597744 (E_RNA) where: Base-Base interactions energy: -418.857 where: short stacking energy: -157.843 Base-Backbone interact. energy: -0.000 local terms energy: -151.897966 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -25.162 flat angles C4'-P-C4' energy: -29.745 flat angles P-C4'-P energy: -23.647 tors. eta vs tors. theta energy: -48.615 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -562.231480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.231480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.720996 (E_RNA) where: Base-Base interactions energy: -409.307 where: short stacking energy: -156.149 Base-Backbone interact. energy: -0.001 local terms energy: -153.413502 where: bonds (distance) C4'-P energy: -25.301 bonds (distance) P-C4' energy: -29.200 flat angles C4'-P-C4' energy: -29.119 flat angles P-C4'-P energy: -20.825 tors. eta vs tors. theta energy: -48.968 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -557.140694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.140694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.418872 (E_RNA) where: Base-Base interactions energy: -409.124 where: short stacking energy: -154.559 Base-Backbone interact. energy: -0.001 local terms energy: -148.294265 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -22.395 flat angles C4'-P-C4' energy: -30.667 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -48.559 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: 6 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -561.372043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.372043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.589947 (E_RNA) where: Base-Base interactions energy: -419.991 where: short stacking energy: -165.597 Base-Backbone interact. energy: -0.012 local terms energy: -141.651725 where: bonds (distance) C4'-P energy: -25.900 bonds (distance) P-C4' energy: -20.893 flat angles C4'-P-C4' energy: -28.503 flat angles P-C4'-P energy: -18.644 tors. eta vs tors. theta energy: -47.712 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -480.101685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.101685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.268782 (E_RNA) where: Base-Base interactions energy: -356.738 where: short stacking energy: -135.497 Base-Backbone interact. energy: 0.344 local terms energy: -125.150728 where: bonds (distance) C4'-P energy: -21.406 bonds (distance) P-C4' energy: -28.162 flat angles C4'-P-C4' energy: -21.966 flat angles P-C4'-P energy: -16.586 tors. eta vs tors. theta energy: -37.030 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -484.859632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.859632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.765594 (E_RNA) where: Base-Base interactions energy: -362.176 where: short stacking energy: -134.594 Base-Backbone interact. energy: 1.308 local terms energy: -128.897544 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -22.588 flat angles C4'-P-C4' energy: -28.873 flat angles P-C4'-P energy: -15.248 tors. eta vs tors. theta energy: -35.945 Dist. restrs. and SS energy: 4.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -392.688644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.688644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.244235 (E_RNA) where: Base-Base interactions energy: -288.675 where: short stacking energy: -113.365 Base-Backbone interact. energy: -0.645 local terms energy: -116.923741 where: bonds (distance) C4'-P energy: -18.692 bonds (distance) P-C4' energy: -23.586 flat angles C4'-P-C4' energy: -28.723 flat angles P-C4'-P energy: -17.731 tors. eta vs tors. theta energy: -28.192 Dist. restrs. and SS energy: 13.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -596.469291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.469291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.670481 (E_RNA) where: Base-Base interactions energy: -434.432 where: short stacking energy: -172.285 Base-Backbone interact. energy: -0.005 local terms energy: -162.233984 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -27.813 flat angles C4'-P-C4' energy: -32.768 flat angles P-C4'-P energy: -28.037 tors. eta vs tors. theta energy: -50.081 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: 376 Temperature: 0.950000 Total energy: -588.302796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.302796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.607433 (E_RNA) where: Base-Base interactions energy: -427.909 where: short stacking energy: -164.914 Base-Backbone interact. energy: -0.002 local terms energy: -160.696355 where: bonds (distance) C4'-P energy: -24.861 bonds (distance) P-C4' energy: -29.640 flat angles C4'-P-C4' energy: -29.839 flat angles P-C4'-P energy: -24.321 tors. eta vs tors. theta energy: -52.037 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -578.767390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.767390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.015295 (E_RNA) where: Base-Base interactions energy: -425.073 where: short stacking energy: -161.026 Base-Backbone interact. energy: 0.343 local terms energy: -154.285133 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -28.698 flat angles C4'-P-C4' energy: -29.376 flat angles P-C4'-P energy: -24.852 tors. eta vs tors. theta energy: -49.141 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -573.486562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.486562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.613161 (E_RNA) where: Base-Base interactions energy: -412.961 where: short stacking energy: -163.166 Base-Backbone interact. energy: -0.290 local terms energy: -160.362178 where: bonds (distance) C4'-P energy: -29.484 bonds (distance) P-C4' energy: -30.826 flat angles C4'-P-C4' energy: -28.107 flat angles P-C4'-P energy: -26.020 tors. eta vs tors. theta energy: -45.925 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: 376 Temperature: 1.100000 Total energy: -566.249978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.249978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.872548 (E_RNA) where: Base-Base interactions energy: -415.135 where: short stacking energy: -160.330 Base-Backbone interact. energy: -0.001 local terms energy: -151.737223 where: bonds (distance) C4'-P energy: -19.597 bonds (distance) P-C4' energy: -24.464 flat angles C4'-P-C4' energy: -32.498 flat angles P-C4'-P energy: -25.269 tors. eta vs tors. theta energy: -49.910 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -558.441945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.441945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.841726 (E_RNA) where: Base-Base interactions energy: -406.932 where: short stacking energy: -156.534 Base-Backbone interact. energy: -0.001 local terms energy: -151.908736 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -27.934 flat angles C4'-P-C4' energy: -29.144 flat angles P-C4'-P energy: -21.400 tors. eta vs tors. theta energy: -49.551 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -510.695249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.695249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.053114 (E_RNA) where: Base-Base interactions energy: -370.763 where: short stacking energy: -134.462 Base-Backbone interact. energy: -0.913 local terms energy: -139.776790 where: bonds (distance) C4'-P energy: -27.154 bonds (distance) P-C4' energy: -25.124 flat angles C4'-P-C4' energy: -23.727 flat angles P-C4'-P energy: -23.112 tors. eta vs tors. theta energy: -40.661 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.400 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -550.197303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.197303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.522714 (E_RNA) where: Base-Base interactions energy: -399.851 where: short stacking energy: -158.985 Base-Backbone interact. energy: -0.004 local terms energy: -150.667727 where: bonds (distance) C4'-P energy: -20.721 bonds (distance) P-C4' energy: -24.706 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -23.720 tors. eta vs tors. theta energy: -50.861 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -485.407082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.407082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.672238 (E_RNA) where: Base-Base interactions energy: -372.727 where: short stacking energy: -136.063 Base-Backbone interact. energy: -0.102 local terms energy: -114.672872 where: bonds (distance) C4'-P energy: -13.747 bonds (distance) P-C4' energy: -18.840 flat angles C4'-P-C4' energy: -25.536 flat angles P-C4'-P energy: -19.932 tors. eta vs tors. theta energy: -36.618 Dist. restrs. and SS energy: 1.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.830 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -359.486225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.486225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.256961 (E_RNA) where: Base-Base interactions energy: -282.168 where: short stacking energy: -106.676 Base-Backbone interact. energy: 3.702 local terms energy: -97.790999 where: bonds (distance) C4'-P energy: -16.865 bonds (distance) P-C4' energy: -18.153 flat angles C4'-P-C4' energy: -22.987 flat angles P-C4'-P energy: -13.660 tors. eta vs tors. theta energy: -26.125 Dist. restrs. and SS energy: 16.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -599.434423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.434423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.594517 (E_RNA) where: Base-Base interactions energy: -435.972 where: short stacking energy: -165.405 Base-Backbone interact. energy: -0.043 local terms energy: -163.579579 where: bonds (distance) C4'-P energy: -29.936 bonds (distance) P-C4' energy: -29.551 flat angles C4'-P-C4' energy: -31.040 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -49.620 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: 9 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -588.161960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.161960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.287140 (E_RNA) where: Base-Base interactions energy: -422.780 where: short stacking energy: -165.553 Base-Backbone interact. energy: -0.011 local terms energy: -165.495733 where: bonds (distance) C4'-P energy: -28.350 bonds (distance) P-C4' energy: -26.326 flat angles C4'-P-C4' energy: -34.452 flat angles P-C4'-P energy: -24.318 tors. eta vs tors. theta energy: -52.050 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: 3 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -578.723684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.723684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.929091 (E_RNA) where: Base-Base interactions energy: -425.604 where: short stacking energy: -160.676 Base-Backbone interact. energy: -0.001 local terms energy: -153.323783 where: bonds (distance) C4'-P energy: -21.958 bonds (distance) P-C4' energy: -27.378 flat angles C4'-P-C4' energy: -31.682 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -50.810 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: 5 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -580.028525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.028525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.579746 (E_RNA) where: Base-Base interactions energy: -426.518 where: short stacking energy: -167.795 Base-Backbone interact. energy: -0.006 local terms energy: -155.532748 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -26.567 flat angles C4'-P-C4' energy: -33.362 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: -49.030 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.478 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -567.708708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.708708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.419590 (E_RNA) where: Base-Base interactions energy: -420.489 where: short stacking energy: -163.864 Base-Backbone interact. energy: -0.130 local terms energy: -147.800091 where: bonds (distance) C4'-P energy: -27.091 bonds (distance) P-C4' energy: -22.930 flat angles C4'-P-C4' energy: -27.804 flat angles P-C4'-P energy: -19.371 tors. eta vs tors. theta energy: -50.604 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -518.759281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.759281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.517946 (E_RNA) where: Base-Base interactions energy: -383.114 where: short stacking energy: -142.068 Base-Backbone interact. energy: -0.991 local terms energy: -136.412889 where: bonds (distance) C4'-P energy: -25.269 bonds (distance) P-C4' energy: -24.546 flat angles C4'-P-C4' energy: -25.803 flat angles P-C4'-P energy: -15.906 tors. eta vs tors. theta energy: -44.889 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: 7, replica: 1 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -557.745324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.745324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.518376 (E_RNA) where: Base-Base interactions energy: -414.605 where: short stacking energy: -158.500 Base-Backbone interact. energy: -0.413 local terms energy: -143.500687 where: bonds (distance) C4'-P energy: -18.085 bonds (distance) P-C4' energy: -26.833 flat angles C4'-P-C4' energy: -30.175 flat angles P-C4'-P energy: -18.604 tors. eta vs tors. theta energy: -49.803 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -551.541679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.541679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.104157 (E_RNA) where: Base-Base interactions energy: -408.022 where: short stacking energy: -153.307 Base-Backbone interact. energy: -0.001 local terms energy: -144.080994 where: bonds (distance) C4'-P energy: -22.061 bonds (distance) P-C4' energy: -23.795 flat angles C4'-P-C4' energy: -31.259 flat angles P-C4'-P energy: -18.507 tors. eta vs tors. theta energy: -48.459 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -480.169934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.169934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.792021 (E_RNA) where: Base-Base interactions energy: -364.286 where: short stacking energy: -134.595 Base-Backbone interact. energy: 1.686 local terms energy: -120.192393 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -23.195 flat angles C4'-P-C4' energy: -24.722 flat angles P-C4'-P energy: -18.145 tors. eta vs tors. theta energy: -32.690 Dist. restrs. and SS energy: 2.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -380.520922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.520922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.007029 (E_RNA) where: Base-Base interactions energy: -278.536 where: short stacking energy: -93.225 Base-Backbone interact. energy: 2.614 local terms energy: -115.085137 where: bonds (distance) C4'-P energy: -23.316 bonds (distance) P-C4' energy: -25.658 flat angles C4'-P-C4' energy: -23.334 flat angles P-C4'-P energy: -17.614 tors. eta vs tors. theta energy: -25.164 Dist. restrs. and SS energy: 10.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -590.754253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.754253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.884706 (E_RNA) where: Base-Base interactions energy: -431.221 where: short stacking energy: -166.102 Base-Backbone interact. energy: -0.004 local terms energy: -159.659672 where: bonds (distance) C4'-P energy: -23.195 bonds (distance) P-C4' energy: -30.160 flat angles C4'-P-C4' energy: -32.442 flat angles P-C4'-P energy: -23.120 tors. eta vs tors. theta energy: -50.742 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -588.739922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.739922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.152474 (E_RNA) where: Base-Base interactions energy: -423.818 where: short stacking energy: -164.125 Base-Backbone interact. energy: -0.000 local terms energy: -165.333802 where: bonds (distance) C4'-P energy: -33.017 bonds (distance) P-C4' energy: -27.582 flat angles C4'-P-C4' energy: -30.836 flat angles P-C4'-P energy: -25.319 tors. eta vs tors. theta energy: -48.579 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -587.714419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.714419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.012440 (E_RNA) where: Base-Base interactions energy: -421.317 where: short stacking energy: -162.005 Base-Backbone interact. energy: -0.001 local terms energy: -166.693914 where: bonds (distance) C4'-P energy: -29.708 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -34.675 flat angles P-C4'-P energy: -25.747 tors. eta vs tors. theta energy: -49.758 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: 3 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -578.816661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.816661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.245682 (E_RNA) where: Base-Base interactions energy: -426.632 where: short stacking energy: -165.499 Base-Backbone interact. energy: -0.048 local terms energy: -152.565435 where: bonds (distance) C4'-P energy: -27.199 bonds (distance) P-C4' energy: -27.787 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -17.472 tors. eta vs tors. theta energy: -50.658 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -558.888556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.888556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.269717 (E_RNA) where: Base-Base interactions energy: -409.288 where: short stacking energy: -155.751 Base-Backbone interact. energy: -0.004 local terms energy: -149.978391 where: bonds (distance) C4'-P energy: -25.112 bonds (distance) P-C4' energy: -25.844 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -21.667 tors. eta vs tors. theta energy: -48.577 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -519.935232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.935232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.480222 (E_RNA) where: Base-Base interactions energy: -373.098 where: short stacking energy: -133.781 Base-Backbone interact. energy: -1.522 local terms energy: -145.860888 where: bonds (distance) C4'-P energy: -21.847 bonds (distance) P-C4' energy: -24.801 flat angles C4'-P-C4' energy: -32.988 flat angles P-C4'-P energy: -24.787 tors. eta vs tors. theta energy: -41.438 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -560.239756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.239756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.946299 (E_RNA) where: Base-Base interactions energy: -408.968 where: short stacking energy: -153.486 Base-Backbone interact. energy: -0.001 local terms energy: -151.977279 where: bonds (distance) C4'-P energy: -22.494 bonds (distance) P-C4' energy: -25.106 flat angles C4'-P-C4' energy: -27.733 flat angles P-C4'-P energy: -25.127 tors. eta vs tors. theta energy: -51.518 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -556.505805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.505805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.223642 (E_RNA) where: Base-Base interactions energy: -413.586 where: short stacking energy: -158.226 Base-Backbone interact. energy: -0.002 local terms energy: -143.635661 where: bonds (distance) C4'-P energy: -16.652 bonds (distance) P-C4' energy: -26.003 flat angles C4'-P-C4' energy: -31.890 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -49.657 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -483.403697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.403697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.404872 (E_RNA) where: Base-Base interactions energy: -367.244 where: short stacking energy: -136.664 Base-Backbone interact. energy: 0.614 local terms energy: -118.919617 where: bonds (distance) C4'-P energy: -21.012 bonds (distance) P-C4' energy: -24.742 flat angles C4'-P-C4' energy: -22.320 flat angles P-C4'-P energy: -11.815 tors. eta vs tors. theta energy: -39.031 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.145 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -406.894384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.894384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.336303 (E_RNA) where: Base-Base interactions energy: -309.139 where: short stacking energy: -109.150 Base-Backbone interact. energy: 0.200 local terms energy: -102.397378 where: bonds (distance) C4'-P energy: -19.490 bonds (distance) P-C4' energy: -22.155 flat angles C4'-P-C4' energy: -17.111 flat angles P-C4'-P energy: -14.857 tors. eta vs tors. theta energy: -28.785 Dist. restrs. and SS energy: 4.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -591.545555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.545555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.246778 (E_RNA) where: Base-Base interactions energy: -427.843 where: short stacking energy: -166.222 Base-Backbone interact. energy: -0.001 local terms energy: -164.402507 where: bonds (distance) C4'-P energy: -26.621 bonds (distance) P-C4' energy: -30.952 flat angles C4'-P-C4' energy: -33.882 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: -49.339 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: 2, replica: 2 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -586.090365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.090365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.266401 (E_RNA) where: Base-Base interactions energy: -420.289 where: short stacking energy: -161.938 Base-Backbone interact. energy: -0.001 local terms energy: -165.976010 where: bonds (distance) C4'-P energy: -31.751 bonds (distance) P-C4' energy: -23.046 flat angles C4'-P-C4' energy: -34.056 flat angles P-C4'-P energy: -26.567 tors. eta vs tors. theta energy: -50.556 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -581.539130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.539130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.199501 (E_RNA) where: Base-Base interactions energy: -425.661 where: short stacking energy: -163.351 Base-Backbone interact. energy: -0.294 local terms energy: -156.244648 where: bonds (distance) C4'-P energy: -23.731 bonds (distance) P-C4' energy: -29.816 flat angles C4'-P-C4' energy: -30.392 flat angles P-C4'-P energy: -23.734 tors. eta vs tors. theta energy: -48.572 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -567.104708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.104708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.426329 (E_RNA) where: Base-Base interactions energy: -408.182 where: short stacking energy: -156.856 Base-Backbone interact. energy: -0.006 local terms energy: -159.238084 where: bonds (distance) C4'-P energy: -27.957 bonds (distance) P-C4' energy: -31.432 flat angles C4'-P-C4' energy: -27.602 flat angles P-C4'-P energy: -24.661 tors. eta vs tors. theta energy: -47.586 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: 379 Temperature: 1.100000 Total energy: -567.954048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.954048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.445036 (E_RNA) where: Base-Base interactions energy: -410.438 where: short stacking energy: -158.518 Base-Backbone interact. energy: -0.001 local terms energy: -158.005818 where: bonds (distance) C4'-P energy: -29.833 bonds (distance) P-C4' energy: -29.226 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -16.356 tors. eta vs tors. theta energy: -50.166 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -561.396240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.396240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.995509 (E_RNA) where: Base-Base interactions energy: -410.247 where: short stacking energy: -157.239 Base-Backbone interact. energy: -0.165 local terms energy: -151.627969 where: bonds (distance) C4'-P energy: -25.496 bonds (distance) P-C4' energy: -20.613 flat angles C4'-P-C4' energy: -32.546 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -50.646 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -514.185123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.185123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.697540 (E_RNA) where: Base-Base interactions energy: -383.037 where: short stacking energy: -134.122 Base-Backbone interact. energy: -0.246 local terms energy: -131.414495 where: bonds (distance) C4'-P energy: -20.550 bonds (distance) P-C4' energy: -29.760 flat angles C4'-P-C4' energy: -22.982 flat angles P-C4'-P energy: -18.358 tors. eta vs tors. theta energy: -39.765 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -548.371579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.371579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.562124 (E_RNA) where: Base-Base interactions energy: -410.515 where: short stacking energy: -157.262 Base-Backbone interact. energy: -0.005 local terms energy: -139.352484 where: bonds (distance) C4'-P energy: -17.875 bonds (distance) P-C4' energy: -28.316 flat angles C4'-P-C4' energy: -27.201 flat angles P-C4'-P energy: -18.560 tors. eta vs tors. theta energy: -47.401 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.311 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -478.259891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.259891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.052585 (E_RNA) where: Base-Base interactions energy: -352.246 where: short stacking energy: -120.223 Base-Backbone interact. energy: 0.311 local terms energy: -131.898533 where: bonds (distance) C4'-P energy: -27.510 bonds (distance) P-C4' energy: -23.358 flat angles C4'-P-C4' energy: -26.926 flat angles P-C4'-P energy: -16.420 tors. eta vs tors. theta energy: -37.685 Dist. restrs. and SS energy: 4.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.780 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -421.152958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.152958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.515174 (E_RNA) where: Base-Base interactions energy: -325.762 where: short stacking energy: -113.866 Base-Backbone interact. energy: -0.102 local terms energy: -102.651503 where: bonds (distance) C4'-P energy: -13.121 bonds (distance) P-C4' energy: -21.832 flat angles C4'-P-C4' energy: -22.307 flat angles P-C4'-P energy: -15.842 tors. eta vs tors. theta energy: -29.550 Dist. restrs. and SS energy: 7.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -589.965215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.965215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.089033 (E_RNA) where: Base-Base interactions energy: -422.942 where: short stacking energy: -164.858 Base-Backbone interact. energy: -0.527 local terms energy: -166.620259 where: bonds (distance) C4'-P energy: -30.453 bonds (distance) P-C4' energy: -30.495 flat angles C4'-P-C4' energy: -31.585 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -50.097 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: 2 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -583.340489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.340489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.647070 (E_RNA) where: Base-Base interactions energy: -421.136 where: short stacking energy: -159.345 Base-Backbone interact. energy: -0.009 local terms energy: -162.501694 where: bonds (distance) C4'-P energy: -28.806 bonds (distance) P-C4' energy: -29.930 flat angles C4'-P-C4' energy: -30.592 flat angles P-C4'-P energy: -23.765 tors. eta vs tors. theta energy: -49.409 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -572.993497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.993497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.113233 (E_RNA) where: Base-Base interactions energy: -417.731 where: short stacking energy: -161.212 Base-Backbone interact. energy: -0.002 local terms energy: -156.380215 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -26.838 flat angles C4'-P-C4' energy: -30.875 flat angles P-C4'-P energy: -24.137 tors. eta vs tors. theta energy: -50.849 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: 4, replica: 4 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -570.491728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.491728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.983846 (E_RNA) where: Base-Base interactions energy: -414.949 where: short stacking energy: -154.017 Base-Backbone interact. energy: -0.083 local terms energy: -155.951857 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -27.569 flat angles C4'-P-C4' energy: -30.540 flat angles P-C4'-P energy: -23.256 tors. eta vs tors. theta energy: -50.020 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -572.417686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.417686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.924729 (E_RNA) where: Base-Base interactions energy: -417.626 where: short stacking energy: -158.980 Base-Backbone interact. energy: -0.002 local terms energy: -155.297190 where: bonds (distance) C4'-P energy: -28.417 bonds (distance) P-C4' energy: -22.129 flat angles C4'-P-C4' energy: -32.801 flat angles P-C4'-P energy: -21.964 tors. eta vs tors. theta energy: -49.986 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: 3 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -558.940453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.940453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.267135 (E_RNA) where: Base-Base interactions energy: -407.002 where: short stacking energy: -153.697 Base-Backbone interact. energy: -0.001 local terms energy: -152.264941 where: bonds (distance) C4'-P energy: -22.980 bonds (distance) P-C4' energy: -28.322 flat angles C4'-P-C4' energy: -27.632 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: -51.265 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -538.591125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.591125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.842674 (E_RNA) where: Base-Base interactions energy: -398.926 where: short stacking energy: -153.069 Base-Backbone interact. energy: -0.016 local terms energy: -140.332416 where: bonds (distance) C4'-P energy: -24.229 bonds (distance) P-C4' energy: -22.390 flat angles C4'-P-C4' energy: -23.461 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -48.131 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -492.904592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.904592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.325921 (E_RNA) where: Base-Base interactions energy: -376.400 where: short stacking energy: -138.553 Base-Backbone interact. energy: 1.824 local terms energy: -118.750024 where: bonds (distance) C4'-P energy: -21.881 bonds (distance) P-C4' energy: -17.657 flat angles C4'-P-C4' energy: -22.927 flat angles P-C4'-P energy: -15.090 tors. eta vs tors. theta energy: -41.194 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -484.233519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.233519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.983830 (E_RNA) where: Base-Base interactions energy: -359.043 where: short stacking energy: -130.245 Base-Backbone interact. energy: 1.329 local terms energy: -128.269674 where: bonds (distance) C4'-P energy: -16.376 bonds (distance) P-C4' energy: -23.251 flat angles C4'-P-C4' energy: -26.561 flat angles P-C4'-P energy: -24.651 tors. eta vs tors. theta energy: -37.430 Dist. restrs. and SS energy: 1.750 (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: 7 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -394.691921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.691921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.479104 (E_RNA) where: Base-Base interactions energy: -298.641 where: short stacking energy: -104.989 Base-Backbone interact. energy: 3.242 local terms energy: -107.079478 where: bonds (distance) C4'-P energy: -22.227 bonds (distance) P-C4' energy: -22.686 flat angles C4'-P-C4' energy: -26.061 flat angles P-C4'-P energy: -8.544 tors. eta vs tors. theta energy: -27.562 Dist. restrs. and SS energy: 7.787 (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: 9 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -596.220784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.220784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.584668 (E_RNA) where: Base-Base interactions energy: -434.613 where: short stacking energy: -169.524 Base-Backbone interact. energy: -0.001 local terms energy: -161.969816 where: bonds (distance) C4'-P energy: -27.380 bonds (distance) P-C4' energy: -29.467 flat angles C4'-P-C4' energy: -32.417 flat angles P-C4'-P energy: -22.002 tors. eta vs tors. theta energy: -50.704 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -579.443847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.443847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.685779 (E_RNA) where: Base-Base interactions energy: -427.695 where: short stacking energy: -163.026 Base-Backbone interact. energy: -0.239 local terms energy: -153.318810 where: bonds (distance) C4'-P energy: -27.669 bonds (distance) P-C4' energy: -27.599 flat angles C4'-P-C4' energy: -28.356 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -49.120 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.567 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -582.314156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.314156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.727986 (E_RNA) where: Base-Base interactions energy: -427.839 where: short stacking energy: -164.189 Base-Backbone interact. energy: -0.046 local terms energy: -154.842227 where: bonds (distance) C4'-P energy: -22.636 bonds (distance) P-C4' energy: -28.120 flat angles C4'-P-C4' energy: -34.549 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -48.120 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -576.122345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.122345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.467737 (E_RNA) where: Base-Base interactions energy: -418.999 where: short stacking energy: -165.961 Base-Backbone interact. energy: -0.002 local terms energy: -157.467477 where: bonds (distance) C4'-P energy: -19.768 bonds (distance) P-C4' energy: -31.890 flat angles C4'-P-C4' energy: -30.851 flat angles P-C4'-P energy: -23.878 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -563.414926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.414926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.815029 (E_RNA) where: Base-Base interactions energy: -410.670 where: short stacking energy: -154.792 Base-Backbone interact. energy: -0.002 local terms energy: -153.143028 where: bonds (distance) C4'-P energy: -25.729 bonds (distance) P-C4' energy: -24.538 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -24.242 tors. eta vs tors. theta energy: -49.126 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -556.643886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.643886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.822176 (E_RNA) where: Base-Base interactions energy: -411.793 where: short stacking energy: -155.127 Base-Backbone interact. energy: -0.003 local terms energy: -147.061706 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -27.213 flat angles C4'-P-C4' energy: -25.670 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -46.446 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.035 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -554.109468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.109468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.528441 (E_RNA) where: Base-Base interactions energy: -408.007 where: short stacking energy: -162.856 Base-Backbone interact. energy: 1.653 local terms energy: -148.174154 where: bonds (distance) C4'-P energy: -23.392 bonds (distance) P-C4' energy: -22.365 flat angles C4'-P-C4' energy: -31.658 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -47.249 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -499.789580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.789580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.225184 (E_RNA) where: Base-Base interactions energy: -366.762 where: short stacking energy: -132.350 Base-Backbone interact. energy: 1.258 local terms energy: -136.721550 where: bonds (distance) C4'-P energy: -22.388 bonds (distance) P-C4' energy: -27.774 flat angles C4'-P-C4' energy: -28.500 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -36.566 Dist. restrs. and SS energy: 2.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -483.207752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.207752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.085493 (E_RNA) where: Base-Base interactions energy: -363.240 where: short stacking energy: -134.601 Base-Backbone interact. energy: -0.874 local terms energy: -123.971278 where: bonds (distance) C4'-P energy: -21.020 bonds (distance) P-C4' energy: -18.372 flat angles C4'-P-C4' energy: -25.675 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -36.693 Dist. restrs. and SS energy: 4.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -426.929130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.929130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.155820 (E_RNA) where: Base-Base interactions energy: -313.154 where: short stacking energy: -114.389 Base-Backbone interact. energy: -0.142 local terms energy: -117.859607 where: bonds (distance) C4'-P energy: -16.578 bonds (distance) P-C4' energy: -31.399 flat angles C4'-P-C4' energy: -21.918 flat angles P-C4'-P energy: -19.101 tors. eta vs tors. theta energy: -28.863 Dist. restrs. and SS energy: 4.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -593.025645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.025645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.268593 (E_RNA) where: Base-Base interactions energy: -421.571 where: short stacking energy: -164.811 Base-Backbone interact. energy: -0.001 local terms energy: -171.697196 where: bonds (distance) C4'-P energy: -29.543 bonds (distance) P-C4' energy: -32.912 flat angles C4'-P-C4' energy: -29.860 flat angles P-C4'-P energy: -29.703 tors. eta vs tors. theta energy: -49.679 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -579.760110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.760110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.139842 (E_RNA) where: Base-Base interactions energy: -426.367 where: short stacking energy: -164.409 Base-Backbone interact. energy: -0.239 local terms energy: -155.571278 where: bonds (distance) C4'-P energy: -20.221 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -29.960 flat angles P-C4'-P energy: -27.601 tors. eta vs tors. theta energy: -50.579 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.038 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -576.547601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.547601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.021549 (E_RNA) where: Base-Base interactions energy: -427.540 where: short stacking energy: -164.680 Base-Backbone interact. energy: -0.007 local terms energy: -149.475348 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -22.123 flat angles C4'-P-C4' energy: -28.631 flat angles P-C4'-P energy: -24.060 tors. eta vs tors. theta energy: -49.482 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -572.845791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.845791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.067758 (E_RNA) where: Base-Base interactions energy: -416.256 where: short stacking energy: -163.631 Base-Backbone interact. energy: -0.714 local terms energy: -156.096922 where: bonds (distance) C4'-P energy: -29.670 bonds (distance) P-C4' energy: -26.352 flat angles C4'-P-C4' energy: -30.897 flat angles P-C4'-P energy: -19.603 tors. eta vs tors. theta energy: -49.574 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: 4 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -563.404691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.404691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.548464 (E_RNA) where: Base-Base interactions energy: -411.316 where: short stacking energy: -160.630 Base-Backbone interact. energy: -0.002 local terms energy: -152.230946 where: bonds (distance) C4'-P energy: -20.859 bonds (distance) P-C4' energy: -29.924 flat angles C4'-P-C4' energy: -28.897 flat angles P-C4'-P energy: -25.123 tors. eta vs tors. theta energy: -47.429 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: 1 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -547.232915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.232915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.163859 (E_RNA) where: Base-Base interactions energy: -397.651 where: short stacking energy: -155.390 Base-Backbone interact. energy: -0.123 local terms energy: -150.389454 where: bonds (distance) C4'-P energy: -29.741 bonds (distance) P-C4' energy: -27.578 flat angles C4'-P-C4' energy: -24.460 flat angles P-C4'-P energy: -19.387 tors. eta vs tors. theta energy: -49.223 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: 7, replica: 3 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -556.061720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.061720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.513326 (E_RNA) where: Base-Base interactions energy: -405.765 where: short stacking energy: -154.931 Base-Backbone interact. energy: -0.211 local terms energy: -150.537041 where: bonds (distance) C4'-P energy: -24.330 bonds (distance) P-C4' energy: -29.089 flat angles C4'-P-C4' energy: -28.586 flat angles P-C4'-P energy: -20.695 tors. eta vs tors. theta energy: -47.837 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -481.773573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.773573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.013640 (E_RNA) where: Base-Base interactions energy: -356.504 where: short stacking energy: -121.868 Base-Backbone interact. energy: 0.293 local terms energy: -128.240677 where: bonds (distance) C4'-P energy: -20.469 bonds (distance) P-C4' energy: -25.739 flat angles C4'-P-C4' energy: -29.636 flat angles P-C4'-P energy: -17.910 tors. eta vs tors. theta energy: -34.487 Dist. restrs. and SS energy: 2.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.438 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -495.242266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.242266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.301252 (E_RNA) where: Base-Base interactions energy: -364.343 where: short stacking energy: -131.844 Base-Backbone interact. energy: -1.863 local terms energy: -132.095772 where: bonds (distance) C4'-P energy: -25.165 bonds (distance) P-C4' energy: -22.411 flat angles C4'-P-C4' energy: -26.314 flat angles P-C4'-P energy: -19.743 tors. eta vs tors. theta energy: -38.463 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: 10, replica: 7 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -456.703406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.703406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.556968 (E_RNA) where: Base-Base interactions energy: -339.911 where: short stacking energy: -115.812 Base-Backbone interact. energy: 0.709 local terms energy: -119.354690 where: bonds (distance) C4'-P energy: -14.682 bonds (distance) P-C4' energy: -21.579 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -19.386 tors. eta vs tors. theta energy: -33.171 Dist. restrs. and SS energy: 1.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -595.724701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.724701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.322114 (E_RNA) where: Base-Base interactions energy: -432.837 where: short stacking energy: -166.449 Base-Backbone interact. energy: -0.001 local terms energy: -163.484448 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -29.439 flat angles C4'-P-C4' energy: -34.976 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -50.973 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: 2, replica: 6 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -587.230720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.230720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.727089 (E_RNA) where: Base-Base interactions energy: -424.101 where: short stacking energy: -159.717 Base-Backbone interact. energy: -0.124 local terms energy: -163.501845 where: bonds (distance) C4'-P energy: -30.858 bonds (distance) P-C4' energy: -28.148 flat angles C4'-P-C4' energy: -30.911 flat angles P-C4'-P energy: -22.720 tors. eta vs tors. theta energy: -50.864 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -574.066063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.066063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.164204 (E_RNA) where: Base-Base interactions energy: -424.365 where: short stacking energy: -161.011 Base-Backbone interact. energy: -0.001 local terms energy: -150.063223 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -30.431 flat angles C4'-P-C4' energy: -25.912 flat angles P-C4'-P energy: -19.129 tors. eta vs tors. theta energy: -48.079 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -577.317150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.317150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.781271 (E_RNA) where: Base-Base interactions energy: -416.027 where: short stacking energy: -158.362 Base-Backbone interact. energy: -0.004 local terms energy: -161.750416 where: bonds (distance) C4'-P energy: -30.388 bonds (distance) P-C4' energy: -25.904 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -26.111 tors. eta vs tors. theta energy: -48.587 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -565.682953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.682953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.904128 (E_RNA) where: Base-Base interactions energy: -419.093 where: short stacking energy: -162.427 Base-Backbone interact. energy: -0.189 local terms energy: -146.622079 where: bonds (distance) C4'-P energy: -24.081 bonds (distance) P-C4' energy: -24.626 flat angles C4'-P-C4' energy: -29.283 flat angles P-C4'-P energy: -19.853 tors. eta vs tors. theta energy: -48.778 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -566.899854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.899854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.359647 (E_RNA) where: Base-Base interactions energy: -407.814 where: short stacking energy: -155.163 Base-Backbone interact. energy: -0.006 local terms energy: -159.539645 where: bonds (distance) C4'-P energy: -28.616 bonds (distance) P-C4' energy: -31.522 flat angles C4'-P-C4' energy: -28.966 flat angles P-C4'-P energy: -21.960 tors. eta vs tors. theta energy: -48.475 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -559.556369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.556369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.397335 (E_RNA) where: Base-Base interactions energy: -407.984 where: short stacking energy: -161.898 Base-Backbone interact. energy: -0.076 local terms energy: -152.337765 where: bonds (distance) C4'-P energy: -29.740 bonds (distance) P-C4' energy: -24.535 flat angles C4'-P-C4' energy: -25.990 flat angles P-C4'-P energy: -22.098 tors. eta vs tors. theta energy: -49.975 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: 8, replica: 8 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -498.768822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.768822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.607433 (E_RNA) where: Base-Base interactions energy: -377.714 where: short stacking energy: -140.764 Base-Backbone interact. energy: -0.040 local terms energy: -121.853131 where: bonds (distance) C4'-P energy: -9.255 bonds (distance) P-C4' energy: -22.431 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -21.951 tors. eta vs tors. theta energy: -38.339 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -481.966556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.966556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.809136 (E_RNA) where: Base-Base interactions energy: -367.087 where: short stacking energy: -134.175 Base-Backbone interact. energy: -0.366 local terms energy: -116.356294 where: bonds (distance) C4'-P energy: -20.025 bonds (distance) P-C4' energy: -17.360 flat angles C4'-P-C4' energy: -27.111 flat angles P-C4'-P energy: -13.672 tors. eta vs tors. theta energy: -38.188 Dist. restrs. and SS energy: 1.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -469.534849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.534849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.736119 (E_RNA) where: Base-Base interactions energy: -347.966 where: short stacking energy: -125.975 Base-Backbone interact. energy: -0.015 local terms energy: -124.755445 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -27.350 flat angles C4'-P-C4' energy: -23.479 flat angles P-C4'-P energy: -15.664 tors. eta vs tors. theta energy: -34.889 Dist. restrs. and SS energy: 3.201 (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: 9 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -604.143698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.143698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.221534 (E_RNA) where: Base-Base interactions energy: -430.295 where: short stacking energy: -169.900 Base-Backbone interact. energy: -0.001 local terms energy: -173.925933 where: bonds (distance) C4'-P energy: -27.755 bonds (distance) P-C4' energy: -34.205 flat angles C4'-P-C4' energy: -33.172 flat angles P-C4'-P energy: -27.970 tors. eta vs tors. theta energy: -50.825 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: 6 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -586.703271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.703271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.034275 (E_RNA) where: Base-Base interactions energy: -419.795 where: short stacking energy: -162.444 Base-Backbone interact. energy: -0.592 local terms energy: -166.647718 where: bonds (distance) C4'-P energy: -32.044 bonds (distance) P-C4' energy: -27.369 flat angles C4'-P-C4' energy: -32.694 flat angles P-C4'-P energy: -25.981 tors. eta vs tors. theta energy: -48.559 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -582.201601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.201601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.489907 (E_RNA) where: Base-Base interactions energy: -430.049 where: short stacking energy: -163.876 Base-Backbone interact. energy: -0.164 local terms energy: -152.277166 where: bonds (distance) C4'-P energy: -23.181 bonds (distance) P-C4' energy: -28.926 flat angles C4'-P-C4' energy: -31.152 flat angles P-C4'-P energy: -20.127 tors. eta vs tors. theta energy: -48.892 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -574.253029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.253029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.810191 (E_RNA) where: Base-Base interactions energy: -422.642 where: short stacking energy: -163.500 Base-Backbone interact. energy: -0.003 local terms energy: -152.165240 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -19.602 flat angles C4'-P-C4' energy: -31.080 flat angles P-C4'-P energy: -28.977 tors. eta vs tors. theta energy: -48.888 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: 3 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -578.586257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.586257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.813895 (E_RNA) where: Base-Base interactions energy: -423.937 where: short stacking energy: -161.568 Base-Backbone interact. energy: -0.000 local terms energy: -154.877037 where: bonds (distance) C4'-P energy: -22.965 bonds (distance) P-C4' energy: -24.518 flat angles C4'-P-C4' energy: -30.309 flat angles P-C4'-P energy: -26.023 tors. eta vs tors. theta energy: -51.062 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -555.867466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.867466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.355488 (E_RNA) where: Base-Base interactions energy: -408.573 where: short stacking energy: -156.605 Base-Backbone interact. energy: -0.000 local terms energy: -147.782445 where: bonds (distance) C4'-P energy: -29.790 bonds (distance) P-C4' energy: -16.037 flat angles C4'-P-C4' energy: -30.636 flat angles P-C4'-P energy: -22.383 tors. eta vs tors. theta energy: -48.937 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -556.806645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.806645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.008716 (E_RNA) where: Base-Base interactions energy: -414.197 where: short stacking energy: -156.446 Base-Backbone interact. energy: -0.120 local terms energy: -142.692260 where: bonds (distance) C4'-P energy: -18.808 bonds (distance) P-C4' energy: -24.327 flat angles C4'-P-C4' energy: -29.100 flat angles P-C4'-P energy: -20.304 tors. eta vs tors. theta energy: -50.153 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -499.769981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.769981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.526202 (E_RNA) where: Base-Base interactions energy: -369.073 where: short stacking energy: -143.251 Base-Backbone interact. energy: -0.985 local terms energy: -131.468240 where: bonds (distance) C4'-P energy: -20.110 bonds (distance) P-C4' energy: -22.261 flat angles C4'-P-C4' energy: -29.949 flat angles P-C4'-P energy: -22.363 tors. eta vs tors. theta energy: -36.785 Dist. restrs. and SS energy: 1.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -466.065777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.065777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.026379 (E_RNA) where: Base-Base interactions energy: -354.363 where: short stacking energy: -125.507 Base-Backbone interact. energy: 0.613 local terms energy: -116.276462 where: bonds (distance) C4'-P energy: -11.165 bonds (distance) P-C4' energy: -29.211 flat angles C4'-P-C4' energy: -22.992 flat angles P-C4'-P energy: -18.017 tors. eta vs tors. theta energy: -34.892 Dist. restrs. and SS energy: 3.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -480.177060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.177060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.880965 (E_RNA) where: Base-Base interactions energy: -361.849 where: short stacking energy: -139.526 Base-Backbone interact. energy: 0.263 local terms energy: -122.294867 where: bonds (distance) C4'-P energy: -22.925 bonds (distance) P-C4' energy: -19.730 flat angles C4'-P-C4' energy: -23.945 flat angles P-C4'-P energy: -19.511 tors. eta vs tors. theta energy: -36.184 Dist. restrs. and SS energy: 3.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -594.407664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.407664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.669385 (E_RNA) where: Base-Base interactions energy: -421.117 where: short stacking energy: -168.160 Base-Backbone interact. energy: -0.002 local terms energy: -173.550476 where: bonds (distance) C4'-P energy: -32.724 bonds (distance) P-C4' energy: -30.138 flat angles C4'-P-C4' energy: -34.317 flat angles P-C4'-P energy: -25.925 tors. eta vs tors. theta energy: -50.447 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -582.089615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.089615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.203002 (E_RNA) where: Base-Base interactions energy: -424.575 where: short stacking energy: -161.780 Base-Backbone interact. energy: -0.002 local terms energy: -158.518823 where: bonds (distance) C4'-P energy: -27.258 bonds (distance) P-C4' energy: -25.103 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -24.364 tors. eta vs tors. theta energy: -51.057 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.893 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -576.129299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.129299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.489738 (E_RNA) where: Base-Base interactions energy: -413.959 where: short stacking energy: -158.255 Base-Backbone interact. energy: -0.416 local terms energy: -162.861880 where: bonds (distance) C4'-P energy: -25.440 bonds (distance) P-C4' energy: -31.934 flat angles C4'-P-C4' energy: -31.781 flat angles P-C4'-P energy: -23.961 tors. eta vs tors. theta energy: -49.745 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.748 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -580.354679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.354679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.568862 (E_RNA) where: Base-Base interactions energy: -423.199 where: short stacking energy: -160.212 Base-Backbone interact. energy: -0.418 local terms energy: -156.951764 where: bonds (distance) C4'-P energy: -23.905 bonds (distance) P-C4' energy: -30.796 flat angles C4'-P-C4' energy: -31.543 flat angles P-C4'-P energy: -23.069 tors. eta vs tors. theta energy: -47.638 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -562.490308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.490308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.518523 (E_RNA) where: Base-Base interactions energy: -419.412 where: short stacking energy: -161.283 Base-Backbone interact. energy: -0.001 local terms energy: -144.105570 where: bonds (distance) C4'-P energy: -21.221 bonds (distance) P-C4' energy: -23.066 flat angles C4'-P-C4' energy: -32.458 flat angles P-C4'-P energy: -19.793 tors. eta vs tors. theta energy: -47.567 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: 6, replica: 1 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -562.848669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.848669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.609522 (E_RNA) where: Base-Base interactions energy: -412.487 where: short stacking energy: -162.364 Base-Backbone interact. energy: -0.011 local terms energy: -151.110819 where: bonds (distance) C4'-P energy: -23.276 bonds (distance) P-C4' energy: -25.048 flat angles C4'-P-C4' energy: -31.774 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -47.819 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: 7, replica: 4 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -566.894298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.894298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.116358 (E_RNA) where: Base-Base interactions energy: -409.952 where: short stacking energy: -161.484 Base-Backbone interact. energy: -0.000 local terms energy: -157.164107 where: bonds (distance) C4'-P energy: -24.708 bonds (distance) P-C4' energy: -32.086 flat angles C4'-P-C4' energy: -29.458 flat angles P-C4'-P energy: -20.720 tors. eta vs tors. theta energy: -50.192 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -469.734851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.734851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.417806 (E_RNA) where: Base-Base interactions energy: -345.910 where: short stacking energy: -125.762 Base-Backbone interact. energy: 0.734 local terms energy: -131.067357 where: bonds (distance) C4'-P energy: -21.363 bonds (distance) P-C4' energy: -30.501 flat angles C4'-P-C4' energy: -25.444 flat angles P-C4'-P energy: -18.605 tors. eta vs tors. theta energy: -35.154 Dist. restrs. and SS energy: 5.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.825 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -507.998418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.998418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.083624 (E_RNA) where: Base-Base interactions energy: -370.666 where: short stacking energy: -136.498 Base-Backbone interact. energy: -0.879 local terms energy: -138.539482 where: bonds (distance) C4'-P energy: -20.949 bonds (distance) P-C4' energy: -25.547 flat angles C4'-P-C4' energy: -31.819 flat angles P-C4'-P energy: -20.260 tors. eta vs tors. theta energy: -39.965 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: 10, replica: 7 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -469.392670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.392670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.782309 (E_RNA) where: Base-Base interactions energy: -351.801 where: short stacking energy: -129.836 Base-Backbone interact. energy: -0.668 local terms energy: -121.313332 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -19.973 flat angles C4'-P-C4' energy: -25.186 flat angles P-C4'-P energy: -19.395 tors. eta vs tors. theta energy: -35.279 Dist. restrs. and SS energy: 4.390 (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: 9 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -599.766454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.766454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.048081 (E_RNA) where: Base-Base interactions energy: -432.045 where: short stacking energy: -168.547 Base-Backbone interact. energy: -0.001 local terms energy: -168.001926 where: bonds (distance) C4'-P energy: -27.246 bonds (distance) P-C4' energy: -27.355 flat angles C4'-P-C4' energy: -34.975 flat angles P-C4'-P energy: -26.626 tors. eta vs tors. theta energy: -51.800 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: 6 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -592.379829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.379829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.642353 (E_RNA) where: Base-Base interactions energy: -424.856 where: short stacking energy: -164.008 Base-Backbone interact. energy: -0.298 local terms energy: -167.488208 where: bonds (distance) C4'-P energy: -29.780 bonds (distance) P-C4' energy: -25.229 flat angles C4'-P-C4' energy: -33.328 flat angles P-C4'-P energy: -28.492 tors. eta vs tors. theta energy: -50.659 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -574.651797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.651797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.861726 (E_RNA) where: Base-Base interactions energy: -422.201 where: short stacking energy: -165.674 Base-Backbone interact. energy: -0.001 local terms energy: -154.910768 where: bonds (distance) C4'-P energy: -26.999 bonds (distance) P-C4' energy: -27.269 flat angles C4'-P-C4' energy: -33.607 flat angles P-C4'-P energy: -20.024 tors. eta vs tors. theta energy: -47.012 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.251 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -578.378908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.378908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.558786 (E_RNA) where: Base-Base interactions energy: -418.205 where: short stacking energy: -155.082 Base-Backbone interact. energy: -0.001 local terms energy: -160.352747 where: bonds (distance) C4'-P energy: -28.260 bonds (distance) P-C4' energy: -35.256 flat angles C4'-P-C4' energy: -24.166 flat angles P-C4'-P energy: -25.088 tors. eta vs tors. theta energy: -47.583 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: 2 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -569.993156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.993156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.447584 (E_RNA) where: Base-Base interactions energy: -421.363 where: short stacking energy: -160.978 Base-Backbone interact. energy: -0.002 local terms energy: -149.082570 where: bonds (distance) C4'-P energy: -22.048 bonds (distance) P-C4' energy: -21.253 flat angles C4'-P-C4' energy: -31.008 flat angles P-C4'-P energy: -25.627 tors. eta vs tors. theta energy: -49.146 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -561.601960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.601960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.080674 (E_RNA) where: Base-Base interactions energy: -420.796 where: short stacking energy: -156.319 Base-Backbone interact. energy: -0.053 local terms energy: -141.231161 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -18.953 flat angles C4'-P-C4' energy: -28.353 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -47.174 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -548.177942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.177942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.301435 (E_RNA) where: Base-Base interactions energy: -415.014 where: short stacking energy: -162.294 Base-Backbone interact. energy: -0.176 local terms energy: -133.111764 where: bonds (distance) C4'-P energy: -15.744 bonds (distance) P-C4' energy: -20.237 flat angles C4'-P-C4' energy: -29.444 flat angles P-C4'-P energy: -19.171 tors. eta vs tors. theta energy: -48.515 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -486.172225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.172225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.264276 (E_RNA) where: Base-Base interactions energy: -360.128 where: short stacking energy: -131.372 Base-Backbone interact. energy: 0.020 local terms energy: -128.156924 where: bonds (distance) C4'-P energy: -16.907 bonds (distance) P-C4' energy: -21.227 flat angles C4'-P-C4' energy: -30.429 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -38.766 Dist. restrs. and SS energy: 2.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -487.613812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.613812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.012727 (E_RNA) where: Base-Base interactions energy: -374.608 where: short stacking energy: -136.776 Base-Backbone interact. energy: 0.020 local terms energy: -117.424309 where: bonds (distance) C4'-P energy: -10.781 bonds (distance) P-C4' energy: -22.993 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -18.178 tors. eta vs tors. theta energy: -36.015 Dist. restrs. and SS energy: 4.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -466.856080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.856080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.158538 (E_RNA) where: Base-Base interactions energy: -344.795 where: short stacking energy: -123.527 Base-Backbone interact. energy: -0.450 local terms energy: -124.913417 where: bonds (distance) C4'-P energy: -21.490 bonds (distance) P-C4' energy: -23.292 flat angles C4'-P-C4' energy: -23.155 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -34.596 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: 1, replica: 9 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -599.385893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.385893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.534161 (E_RNA) where: Base-Base interactions energy: -437.377 where: short stacking energy: -164.278 Base-Backbone interact. energy: -0.001 local terms energy: -162.156277 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -32.422 flat angles C4'-P-C4' energy: -32.928 flat angles P-C4'-P energy: -23.630 tors. eta vs tors. theta energy: -51.023 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -588.159046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.159046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.594850 (E_RNA) where: Base-Base interactions energy: -429.644 where: short stacking energy: -166.170 Base-Backbone interact. energy: -0.002 local terms energy: -160.782554 where: bonds (distance) C4'-P energy: -30.064 bonds (distance) P-C4' energy: -22.387 flat angles C4'-P-C4' energy: -32.869 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -51.109 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.833 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -571.353588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.353588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.885523 (E_RNA) where: Base-Base interactions energy: -420.602 where: short stacking energy: -161.057 Base-Backbone interact. energy: -0.137 local terms energy: -152.755018 where: bonds (distance) C4'-P energy: -28.192 bonds (distance) P-C4' energy: -23.494 flat angles C4'-P-C4' energy: -28.033 flat angles P-C4'-P energy: -23.065 tors. eta vs tors. theta energy: -49.970 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.609 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -581.974744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.974744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.252565 (E_RNA) where: Base-Base interactions energy: -420.995 where: short stacking energy: -158.814 Base-Backbone interact. energy: -0.003 local terms energy: -161.255164 where: bonds (distance) C4'-P energy: -29.105 bonds (distance) P-C4' energy: -21.625 flat angles C4'-P-C4' energy: -34.832 flat angles P-C4'-P energy: -25.211 tors. eta vs tors. theta energy: -50.483 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: 387 Temperature: 1.100000 Total energy: -570.484918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.484918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.771540 (E_RNA) where: Base-Base interactions energy: -422.656 where: short stacking energy: -164.988 Base-Backbone interact. energy: -0.001 local terms energy: -148.115473 where: bonds (distance) C4'-P energy: -25.337 bonds (distance) P-C4' energy: -21.376 flat angles C4'-P-C4' energy: -29.787 flat angles P-C4'-P energy: -21.051 tors. eta vs tors. theta energy: -50.563 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: 387 Temperature: 1.150000 Total energy: -559.849046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.849046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.560955 (E_RNA) where: Base-Base interactions energy: -416.170 where: short stacking energy: -166.036 Base-Backbone interact. energy: -0.266 local terms energy: -144.125214 where: bonds (distance) C4'-P energy: -20.786 bonds (distance) P-C4' energy: -20.866 flat angles C4'-P-C4' energy: -31.857 flat angles P-C4'-P energy: -21.429 tors. eta vs tors. theta energy: -49.188 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: 7, replica: 1 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -544.263504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.263504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.885836 (E_RNA) where: Base-Base interactions energy: -410.599 where: short stacking energy: -148.283 Base-Backbone interact. energy: -0.021 local terms energy: -134.265883 where: bonds (distance) C4'-P energy: -18.233 bonds (distance) P-C4' energy: -17.154 flat angles C4'-P-C4' energy: -27.768 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -48.436 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -492.223143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.223143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.891774 (E_RNA) where: Base-Base interactions energy: -379.255 where: short stacking energy: -136.597 Base-Backbone interact. energy: -0.112 local terms energy: -114.524823 where: bonds (distance) C4'-P energy: -23.551 bonds (distance) P-C4' energy: -23.088 flat angles C4'-P-C4' energy: -21.008 flat angles P-C4'-P energy: -12.617 tors. eta vs tors. theta energy: -34.261 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: 8 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -476.053482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.053482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.072202 (E_RNA) where: Base-Base interactions energy: -358.197 where: short stacking energy: -126.776 Base-Backbone interact. energy: -0.055 local terms energy: -119.820991 where: bonds (distance) C4'-P energy: -20.356 bonds (distance) P-C4' energy: -21.224 flat angles C4'-P-C4' energy: -27.909 flat angles P-C4'-P energy: -12.770 tors. eta vs tors. theta energy: -37.562 Dist. restrs. and SS energy: 2.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -462.703146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.703146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.272580 (E_RNA) where: Base-Base interactions energy: -349.580 where: short stacking energy: -130.776 Base-Backbone interact. energy: -1.241 local terms energy: -114.451937 where: bonds (distance) C4'-P energy: -16.686 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -27.752 flat angles P-C4'-P energy: -16.047 tors. eta vs tors. theta energy: -30.894 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: 1, replica: 5 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -588.213379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.213379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.674770 (E_RNA) where: Base-Base interactions energy: -424.683 where: short stacking energy: -162.640 Base-Backbone interact. energy: -0.001 local terms energy: -164.392136 where: bonds (distance) C4'-P energy: -30.189 bonds (distance) P-C4' energy: -28.410 flat angles C4'-P-C4' energy: -32.720 flat angles P-C4'-P energy: -21.668 tors. eta vs tors. theta energy: -51.406 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.402 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -585.074665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.074665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.336920 (E_RNA) where: Base-Base interactions energy: -420.310 where: short stacking energy: -162.867 Base-Backbone interact. energy: -0.156 local terms energy: -164.870295 where: bonds (distance) C4'-P energy: -29.699 bonds (distance) P-C4' energy: -27.552 flat angles C4'-P-C4' energy: -35.317 flat angles P-C4'-P energy: -23.304 tors. eta vs tors. theta energy: -48.998 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: 3 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -592.877595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.877595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.395418 (E_RNA) where: Base-Base interactions energy: -431.660 where: short stacking energy: -164.698 Base-Backbone interact. energy: -0.156 local terms energy: -161.579150 where: bonds (distance) C4'-P energy: -27.720 bonds (distance) P-C4' energy: -24.656 flat angles C4'-P-C4' energy: -31.225 flat angles P-C4'-P energy: -27.377 tors. eta vs tors. theta energy: -50.602 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: 4, replica: 6 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -570.275797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.275797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.645498 (E_RNA) where: Base-Base interactions energy: -418.045 where: short stacking energy: -166.263 Base-Backbone interact. energy: -0.164 local terms energy: -153.516219 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -50.229 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.080 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -573.071200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.071200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.475626 (E_RNA) where: Base-Base interactions energy: -417.506 where: short stacking energy: -158.922 Base-Backbone interact. energy: -0.001 local terms energy: -155.968378 where: bonds (distance) C4'-P energy: -28.751 bonds (distance) P-C4' energy: -26.925 flat angles C4'-P-C4' energy: -28.956 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -48.249 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: 2 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -564.407868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.407868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.190929 (E_RNA) where: Base-Base interactions energy: -405.221 where: short stacking energy: -161.709 Base-Backbone interact. energy: -0.001 local terms energy: -159.968575 where: bonds (distance) C4'-P energy: -26.927 bonds (distance) P-C4' energy: -28.310 flat angles C4'-P-C4' energy: -29.910 flat angles P-C4'-P energy: -22.967 tors. eta vs tors. theta energy: -51.855 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: 1 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -557.703453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.703453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.800817 (E_RNA) where: Base-Base interactions energy: -419.699 where: short stacking energy: -155.399 Base-Backbone interact. energy: -0.003 local terms energy: -138.099244 where: bonds (distance) C4'-P energy: -19.799 bonds (distance) P-C4' energy: -24.647 flat angles C4'-P-C4' energy: -27.069 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: -47.687 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: 8, replica: 10 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -490.583863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.583863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.074606 (E_RNA) where: Base-Base interactions energy: -354.820 where: short stacking energy: -130.513 Base-Backbone interact. energy: -0.864 local terms energy: -139.390686 where: bonds (distance) C4'-P energy: -23.334 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -29.960 flat angles P-C4'-P energy: -19.321 tors. eta vs tors. theta energy: -39.176 Dist. restrs. and SS energy: 4.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -488.574332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.574332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.894590 (E_RNA) where: Base-Base interactions energy: -359.608 where: short stacking energy: -131.795 Base-Backbone interact. energy: 2.180 local terms energy: -137.466285 where: bonds (distance) C4'-P energy: -28.621 bonds (distance) P-C4' energy: -20.123 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -20.648 tors. eta vs tors. theta energy: -39.086 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: 10, replica: 7 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -466.327752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.327752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.229350 (E_RNA) where: Base-Base interactions energy: -350.062 where: short stacking energy: -128.549 Base-Backbone interact. energy: 0.643 local terms energy: -120.810636 where: bonds (distance) C4'-P energy: -23.992 bonds (distance) P-C4' energy: -20.374 flat angles C4'-P-C4' energy: -27.512 flat angles P-C4'-P energy: -13.233 tors. eta vs tors. theta energy: -35.699 Dist. restrs. and SS energy: 3.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -595.689453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.689453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.933482 (E_RNA) where: Base-Base interactions energy: -430.854 where: short stacking energy: -167.662 Base-Backbone interact. energy: -0.000 local terms energy: -165.079143 where: bonds (distance) C4'-P energy: -25.685 bonds (distance) P-C4' energy: -29.922 flat angles C4'-P-C4' energy: -33.275 flat angles P-C4'-P energy: -24.697 tors. eta vs tors. theta energy: -51.500 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -583.943457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.943457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.421259 (E_RNA) where: Base-Base interactions energy: -417.251 where: short stacking energy: -161.797 Base-Backbone interact. energy: -0.002 local terms energy: -167.169028 where: bonds (distance) C4'-P energy: -26.258 bonds (distance) P-C4' energy: -33.521 flat angles C4'-P-C4' energy: -33.325 flat angles P-C4'-P energy: -22.352 tors. eta vs tors. theta energy: -51.713 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: 3 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -588.967104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.967104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.256703 (E_RNA) where: Base-Base interactions energy: -429.982 where: short stacking energy: -163.797 Base-Backbone interact. energy: -0.001 local terms energy: -159.273345 where: bonds (distance) C4'-P energy: -28.846 bonds (distance) P-C4' energy: -27.554 flat angles C4'-P-C4' energy: -29.573 flat angles P-C4'-P energy: -22.417 tors. eta vs tors. theta energy: -50.883 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -581.619208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.619208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.240670 (E_RNA) where: Base-Base interactions energy: -420.224 where: short stacking energy: -164.287 Base-Backbone interact. energy: -0.156 local terms energy: -161.860546 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -30.657 flat angles C4'-P-C4' energy: -32.373 flat angles P-C4'-P energy: -23.027 tors. eta vs tors. theta energy: -48.820 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: 5, replica: 6 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -571.231348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.231348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.644104 (E_RNA) where: Base-Base interactions energy: -412.940 where: short stacking energy: -158.394 Base-Backbone interact. energy: -0.002 local terms energy: -158.703031 where: bonds (distance) C4'-P energy: -26.451 bonds (distance) P-C4' energy: -31.726 flat angles C4'-P-C4' energy: -29.264 flat angles P-C4'-P energy: -21.282 tors. eta vs tors. theta energy: -49.980 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -564.847408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.847408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.413503 (E_RNA) where: Base-Base interactions energy: -409.391 where: short stacking energy: -159.275 Base-Backbone interact. energy: -0.001 local terms energy: -156.022224 where: bonds (distance) C4'-P energy: -26.915 bonds (distance) P-C4' energy: -30.478 flat angles C4'-P-C4' energy: -27.407 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -49.386 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: 7, replica: 1 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -559.687508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.687508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.964249 (E_RNA) where: Base-Base interactions energy: -411.306 where: short stacking energy: -154.911 Base-Backbone interact. energy: -0.024 local terms energy: -148.633941 where: bonds (distance) C4'-P energy: -23.486 bonds (distance) P-C4' energy: -21.925 flat angles C4'-P-C4' energy: -33.090 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -46.818 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -505.425967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.425967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.087517 (E_RNA) where: Base-Base interactions energy: -372.505 where: short stacking energy: -139.365 Base-Backbone interact. energy: 0.176 local terms energy: -133.758272 where: bonds (distance) C4'-P energy: -28.388 bonds (distance) P-C4' energy: -23.235 flat angles C4'-P-C4' energy: -28.002 flat angles P-C4'-P energy: -18.595 tors. eta vs tors. theta energy: -35.539 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -481.419729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.419729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.548126 (E_RNA) where: Base-Base interactions energy: -357.345 where: short stacking energy: -128.050 Base-Backbone interact. energy: 5.252 local terms energy: -130.454744 where: bonds (distance) C4'-P energy: -23.585 bonds (distance) P-C4' energy: -20.297 flat angles C4'-P-C4' energy: -27.188 flat angles P-C4'-P energy: -21.169 tors. eta vs tors. theta energy: -38.215 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -468.840990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.840990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.308334 (E_RNA) where: Base-Base interactions energy: -344.926 where: short stacking energy: -129.775 Base-Backbone interact. energy: -0.922 local terms energy: -126.460354 where: bonds (distance) C4'-P energy: -24.050 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -23.813 flat angles P-C4'-P energy: -18.214 tors. eta vs tors. theta energy: -33.938 Dist. restrs. and SS energy: 3.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -591.889995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.889995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.134464 (E_RNA) where: Base-Base interactions energy: -426.166 where: short stacking energy: -169.974 Base-Backbone interact. energy: -0.000 local terms energy: -165.968257 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -25.994 flat angles C4'-P-C4' energy: -34.502 flat angles P-C4'-P energy: -29.380 tors. eta vs tors. theta energy: -51.507 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -589.921670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.921670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.146459 (E_RNA) where: Base-Base interactions energy: -432.299 where: short stacking energy: -167.885 Base-Backbone interact. energy: -0.003 local terms energy: -157.844889 where: bonds (distance) C4'-P energy: -27.811 bonds (distance) P-C4' energy: -26.888 flat angles C4'-P-C4' energy: -28.497 flat angles P-C4'-P energy: -25.992 tors. eta vs tors. theta energy: -48.657 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -585.420232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.420232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.008069 (E_RNA) where: Base-Base interactions energy: -421.359 where: short stacking energy: -156.971 Base-Backbone interact. energy: -0.041 local terms energy: -164.608139 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -29.056 flat angles C4'-P-C4' energy: -33.997 flat angles P-C4'-P energy: -25.897 tors. eta vs tors. theta energy: -49.669 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -568.399136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.399136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.930302 (E_RNA) where: Base-Base interactions energy: -418.729 where: short stacking energy: -162.048 Base-Backbone interact. energy: -0.216 local terms energy: -149.984640 where: bonds (distance) C4'-P energy: -15.552 bonds (distance) P-C4' energy: -24.058 flat angles C4'-P-C4' energy: -35.698 flat angles P-C4'-P energy: -24.969 tors. eta vs tors. theta energy: -49.707 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -568.249081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.249081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.904499 (E_RNA) where: Base-Base interactions energy: -415.722 where: short stacking energy: -154.450 Base-Backbone interact. energy: -0.002 local terms energy: -153.181249 where: bonds (distance) C4'-P energy: -26.435 bonds (distance) P-C4' energy: -25.680 flat angles C4'-P-C4' energy: -27.829 flat angles P-C4'-P energy: -23.187 tors. eta vs tors. theta energy: -50.050 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -547.300679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.300679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.748079 (E_RNA) where: Base-Base interactions energy: -400.164 where: short stacking energy: -152.456 Base-Backbone interact. energy: -0.048 local terms energy: -147.536219 where: bonds (distance) C4'-P energy: -28.327 bonds (distance) P-C4' energy: -27.805 flat angles C4'-P-C4' energy: -28.815 flat angles P-C4'-P energy: -15.697 tors. eta vs tors. theta energy: -46.893 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -561.364956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.364956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.016930 (E_RNA) where: Base-Base interactions energy: -408.755 where: short stacking energy: -161.496 Base-Backbone interact. energy: -0.007 local terms energy: -153.254888 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -27.643 flat angles C4'-P-C4' energy: -28.501 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -48.187 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -501.046939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.046939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.151394 (E_RNA) where: Base-Base interactions energy: -375.167 where: short stacking energy: -130.574 Base-Backbone interact. energy: -0.968 local terms energy: -130.016619 where: bonds (distance) C4'-P energy: -23.528 bonds (distance) P-C4' energy: -22.566 flat angles C4'-P-C4' energy: -26.662 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: -36.339 Dist. restrs. and SS energy: 5.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -484.099679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.099679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.707036 (E_RNA) where: Base-Base interactions energy: -360.448 where: short stacking energy: -137.415 Base-Backbone interact. energy: -0.166 local terms energy: -126.092609 where: bonds (distance) C4'-P energy: -16.508 bonds (distance) P-C4' energy: -24.049 flat angles C4'-P-C4' energy: -27.179 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: -36.110 Dist. restrs. and SS energy: 2.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -477.735536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.735536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.788440 (E_RNA) where: Base-Base interactions energy: -358.649 where: short stacking energy: -132.453 Base-Backbone interact. energy: -0.214 local terms energy: -119.925224 where: bonds (distance) C4'-P energy: -13.451 bonds (distance) P-C4' energy: -21.668 flat angles C4'-P-C4' energy: -23.941 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -37.989 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: 1, replica: 5 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -593.059210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.059210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.304837 (E_RNA) where: Base-Base interactions energy: -431.728 where: short stacking energy: -168.115 Base-Backbone interact. energy: -0.001 local terms energy: -161.661738 where: bonds (distance) C4'-P energy: -25.172 bonds (distance) P-C4' energy: -28.566 flat angles C4'-P-C4' energy: -32.136 flat angles P-C4'-P energy: -24.093 tors. eta vs tors. theta energy: -51.694 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -592.024506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.024506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.344719 (E_RNA) where: Base-Base interactions energy: -423.703 where: short stacking energy: -161.556 Base-Backbone interact. energy: -0.001 local terms energy: -168.639931 where: bonds (distance) C4'-P energy: -27.464 bonds (distance) P-C4' energy: -30.596 flat angles C4'-P-C4' energy: -32.384 flat angles P-C4'-P energy: -27.309 tors. eta vs tors. theta energy: -50.886 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -593.232323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.232323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.353454 (E_RNA) where: Base-Base interactions energy: -429.473 where: short stacking energy: -164.001 Base-Backbone interact. energy: -0.702 local terms energy: -163.179341 where: bonds (distance) C4'-P energy: -28.866 bonds (distance) P-C4' energy: -29.104 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -23.564 tors. eta vs tors. theta energy: -49.552 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: 4, replica: 2 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -579.487396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.487396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.892480 (E_RNA) where: Base-Base interactions energy: -415.852 where: short stacking energy: -157.327 Base-Backbone interact. energy: -0.046 local terms energy: -163.995007 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -31.053 flat angles C4'-P-C4' energy: -30.443 flat angles P-C4'-P energy: -26.225 tors. eta vs tors. theta energy: -50.536 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -571.645995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.645995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.789954 (E_RNA) where: Base-Base interactions energy: -425.784 where: short stacking energy: -160.674 Base-Backbone interact. energy: -0.123 local terms energy: -145.883690 where: bonds (distance) C4'-P energy: -20.537 bonds (distance) P-C4' energy: -24.684 flat angles C4'-P-C4' energy: -30.936 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -47.493 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: 1 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -563.953356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.953356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.376655 (E_RNA) where: Base-Base interactions energy: -410.528 where: short stacking energy: -158.109 Base-Backbone interact. energy: -0.294 local terms energy: -153.554300 where: bonds (distance) C4'-P energy: -21.903 bonds (distance) P-C4' energy: -27.673 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -24.484 tors. eta vs tors. theta energy: -49.197 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -539.865383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.865383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.180201 (E_RNA) where: Base-Base interactions energy: -398.211 where: short stacking energy: -153.499 Base-Backbone interact. energy: -0.017 local terms energy: -144.888606 where: bonds (distance) C4'-P energy: -25.028 bonds (distance) P-C4' energy: -28.296 flat angles C4'-P-C4' energy: -26.608 flat angles P-C4'-P energy: -19.418 tors. eta vs tors. theta energy: -45.538 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.937 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -494.155230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.155230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.330551 (E_RNA) where: Base-Base interactions energy: -371.463 where: short stacking energy: -133.728 Base-Backbone interact. energy: -0.693 local terms energy: -123.174590 where: bonds (distance) C4'-P energy: -18.824 bonds (distance) P-C4' energy: -19.401 flat angles C4'-P-C4' energy: -27.046 flat angles P-C4'-P energy: -21.690 tors. eta vs tors. theta energy: -36.213 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: 9, replica: 7 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -477.224782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.224782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.939629 (E_RNA) where: Base-Base interactions energy: -346.800 where: short stacking energy: -123.223 Base-Backbone interact. energy: -1.147 local terms energy: -131.992029 where: bonds (distance) C4'-P energy: -19.343 bonds (distance) P-C4' energy: -28.579 flat angles C4'-P-C4' energy: -29.017 flat angles P-C4'-P energy: -14.364 tors. eta vs tors. theta energy: -40.690 Dist. restrs. and SS energy: 2.715 (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: 10 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -468.557544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.557544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.594664 (E_RNA) where: Base-Base interactions energy: -357.332 where: short stacking energy: -125.374 Base-Backbone interact. energy: -0.702 local terms energy: -114.560880 where: bonds (distance) C4'-P energy: -22.745 bonds (distance) P-C4' energy: -7.535 flat angles C4'-P-C4' energy: -28.514 flat angles P-C4'-P energy: -17.638 tors. eta vs tors. theta energy: -38.128 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: 1, replica: 9 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -597.164935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.164935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.373894 (E_RNA) where: Base-Base interactions energy: -434.470 where: short stacking energy: -169.692 Base-Backbone interact. energy: -0.002 local terms energy: -162.902138 where: bonds (distance) C4'-P energy: -30.052 bonds (distance) P-C4' energy: -29.190 flat angles C4'-P-C4' energy: -28.254 flat angles P-C4'-P energy: -26.125 tors. eta vs tors. theta energy: -49.281 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: 392 Temperature: 0.950000 Total energy: -586.122181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.122181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.460522 (E_RNA) where: Base-Base interactions energy: -431.959 where: short stacking energy: -169.748 Base-Backbone interact. energy: -0.213 local terms energy: -154.476892 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -26.915 flat angles C4'-P-C4' energy: -32.569 flat angles P-C4'-P energy: -21.331 tors. eta vs tors. theta energy: -50.905 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -584.165719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.165719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.618107 (E_RNA) where: Base-Base interactions energy: -424.259 where: short stacking energy: -169.917 Base-Backbone interact. energy: -0.001 local terms energy: -160.357944 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -31.471 flat angles C4'-P-C4' energy: -32.587 flat angles P-C4'-P energy: -23.177 tors. eta vs tors. theta energy: -48.543 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -571.610797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.610797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.116807 (E_RNA) where: Base-Base interactions energy: -407.994 where: short stacking energy: -158.395 Base-Backbone interact. energy: -0.004 local terms energy: -164.118391 where: bonds (distance) C4'-P energy: -30.444 bonds (distance) P-C4' energy: -29.723 flat angles C4'-P-C4' energy: -30.014 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -50.505 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: 5, replica: 1 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -569.982991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.982991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.313374 (E_RNA) where: Base-Base interactions energy: -413.653 where: short stacking energy: -160.276 Base-Backbone interact. energy: -0.004 local terms energy: -156.656175 where: bonds (distance) C4'-P energy: -30.221 bonds (distance) P-C4' energy: -22.290 flat angles C4'-P-C4' energy: -31.682 flat angles P-C4'-P energy: -23.633 tors. eta vs tors. theta energy: -48.830 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: 3 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -557.937545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.937545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.688463 (E_RNA) where: Base-Base interactions energy: -410.836 where: short stacking energy: -153.441 Base-Backbone interact. energy: -0.002 local terms energy: -147.851156 where: bonds (distance) C4'-P energy: -20.792 bonds (distance) P-C4' energy: -26.309 flat angles C4'-P-C4' energy: -29.879 flat angles P-C4'-P energy: -24.709 tors. eta vs tors. theta energy: -46.162 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -486.905801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.905801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.425833 (E_RNA) where: Base-Base interactions energy: -371.483 where: short stacking energy: -129.152 Base-Backbone interact. energy: 1.890 local terms energy: -119.833068 where: bonds (distance) C4'-P energy: -18.070 bonds (distance) P-C4' energy: -27.132 flat angles C4'-P-C4' energy: -20.597 flat angles P-C4'-P energy: -16.866 tors. eta vs tors. theta energy: -37.168 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: 8, replica: 6 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -543.117164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.117164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.142303 (E_RNA) where: Base-Base interactions energy: -396.888 where: short stacking energy: -152.811 Base-Backbone interact. energy: -0.002 local terms energy: -147.765276 where: bonds (distance) C4'-P energy: -24.503 bonds (distance) P-C4' energy: -23.650 flat angles C4'-P-C4' energy: -32.938 flat angles P-C4'-P energy: -19.475 tors. eta vs tors. theta energy: -47.199 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.512 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -476.801910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.801910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.451582 (E_RNA) where: Base-Base interactions energy: -361.789 where: short stacking energy: -124.405 Base-Backbone interact. energy: 2.041 local terms energy: -119.703395 where: bonds (distance) C4'-P energy: -24.175 bonds (distance) P-C4' energy: -15.141 flat angles C4'-P-C4' energy: -25.536 flat angles P-C4'-P energy: -16.823 tors. eta vs tors. theta energy: -38.030 Dist. restrs. and SS energy: 2.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -456.445382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.445382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.678755 (E_RNA) where: Base-Base interactions energy: -352.803 where: short stacking energy: -122.662 Base-Backbone interact. energy: 0.184 local terms energy: -108.060153 where: bonds (distance) C4'-P energy: -18.243 bonds (distance) P-C4' energy: -18.446 flat angles C4'-P-C4' energy: -28.269 flat angles P-C4'-P energy: -11.081 tors. eta vs tors. theta energy: -32.022 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: 1, replica: 9 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -597.068004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.068004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.632736 (E_RNA) where: Base-Base interactions energy: -436.563 where: short stacking energy: -169.175 Base-Backbone interact. energy: -0.001 local terms energy: -161.068816 where: bonds (distance) C4'-P energy: -28.793 bonds (distance) P-C4' energy: -26.119 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -24.438 tors. eta vs tors. theta energy: -49.632 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -592.648865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.648865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.292730 (E_RNA) where: Base-Base interactions energy: -425.820 where: short stacking energy: -169.027 Base-Backbone interact. energy: -0.001 local terms energy: -167.471503 where: bonds (distance) C4'-P energy: -27.053 bonds (distance) P-C4' energy: -33.515 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -24.701 tors. eta vs tors. theta energy: -50.192 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: 3, replica: 5 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -586.953224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.953224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.184557 (E_RNA) where: Base-Base interactions energy: -430.808 where: short stacking energy: -166.856 Base-Backbone interact. energy: -0.198 local terms energy: -157.271984 where: bonds (distance) C4'-P energy: -18.426 bonds (distance) P-C4' energy: -28.113 flat angles C4'-P-C4' energy: -32.813 flat angles P-C4'-P energy: -27.791 tors. eta vs tors. theta energy: -50.128 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.093 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -576.393259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.393259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.629403 (E_RNA) where: Base-Base interactions energy: -420.102 where: short stacking energy: -159.194 Base-Backbone interact. energy: -0.000 local terms energy: -156.527297 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -27.345 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -24.171 tors. eta vs tors. theta energy: -49.238 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: 1 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -571.931670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.931670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.454403 (E_RNA) where: Base-Base interactions energy: -418.069 where: short stacking energy: -159.398 Base-Backbone interact. energy: -0.006 local terms energy: -154.380076 where: bonds (distance) C4'-P energy: -25.256 bonds (distance) P-C4' energy: -27.749 flat angles C4'-P-C4' energy: -31.736 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -47.340 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -557.476886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.476886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.606015 (E_RNA) where: Base-Base interactions energy: -415.633 where: short stacking energy: -155.704 Base-Backbone interact. energy: -0.869 local terms energy: -141.104300 where: bonds (distance) C4'-P energy: -28.118 bonds (distance) P-C4' energy: -18.140 flat angles C4'-P-C4' energy: -30.626 flat angles P-C4'-P energy: -15.309 tors. eta vs tors. theta energy: -48.912 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -488.850026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.850026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.724430 (E_RNA) where: Base-Base interactions energy: -359.253 where: short stacking energy: -131.624 Base-Backbone interact. energy: -0.979 local terms energy: -133.492221 where: bonds (distance) C4'-P energy: -17.764 bonds (distance) P-C4' energy: -32.567 flat angles C4'-P-C4' energy: -25.612 flat angles P-C4'-P energy: -17.481 tors. eta vs tors. theta energy: -40.068 Dist. restrs. and SS energy: 4.874 (S_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: 393 Temperature: 1.250000 Total energy: -527.006635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.006635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.243444 (E_RNA) where: Base-Base interactions energy: -392.668 where: short stacking energy: -147.386 Base-Backbone interact. energy: -0.084 local terms energy: -136.615284 where: bonds (distance) C4'-P energy: -18.050 bonds (distance) P-C4' energy: -24.328 flat angles C4'-P-C4' energy: -27.760 flat angles P-C4'-P energy: -17.908 tors. eta vs tors. theta energy: -48.568 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.124 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -485.945678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.945678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.916417 (E_RNA) where: Base-Base interactions energy: -359.046 where: short stacking energy: -120.714 Base-Backbone interact. energy: -0.198 local terms energy: -127.672513 where: bonds (distance) C4'-P energy: -8.608 bonds (distance) P-C4' energy: -30.284 flat angles C4'-P-C4' energy: -28.560 flat angles P-C4'-P energy: -19.882 tors. eta vs tors. theta energy: -40.339 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -480.302196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.302196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.425881 (E_RNA) where: Base-Base interactions energy: -358.902 where: short stacking energy: -126.241 Base-Backbone interact. energy: 1.132 local terms energy: -124.655376 where: bonds (distance) C4'-P energy: -13.053 bonds (distance) P-C4' energy: -29.230 flat angles C4'-P-C4' energy: -28.110 flat angles P-C4'-P energy: -20.893 tors. eta vs tors. theta energy: -33.369 Dist. restrs. and SS energy: 2.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -595.403349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.403349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.978380 (E_RNA) where: Base-Base interactions energy: -421.555 where: short stacking energy: -166.977 Base-Backbone interact. energy: -0.166 local terms energy: -174.257460 where: bonds (distance) C4'-P energy: -30.292 bonds (distance) P-C4' energy: -34.793 flat angles C4'-P-C4' energy: -32.549 flat angles P-C4'-P energy: -25.694 tors. eta vs tors. theta energy: -50.929 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -586.267163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.267163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.627096 (E_RNA) where: Base-Base interactions energy: -422.779 where: short stacking energy: -165.828 Base-Backbone interact. energy: -0.001 local terms energy: -163.847429 where: bonds (distance) C4'-P energy: -23.081 bonds (distance) P-C4' energy: -32.635 flat angles C4'-P-C4' energy: -32.038 flat angles P-C4'-P energy: -26.085 tors. eta vs tors. theta energy: -50.008 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -585.687054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.687054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.411235 (E_RNA) where: Base-Base interactions energy: -428.436 where: short stacking energy: -163.190 Base-Backbone interact. energy: -0.252 local terms energy: -157.722700 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -31.526 flat angles C4'-P-C4' energy: -25.864 flat angles P-C4'-P energy: -26.777 tors. eta vs tors. theta energy: -50.393 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -569.023722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.023722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.282957 (E_RNA) where: Base-Base interactions energy: -415.528 where: short stacking energy: -161.573 Base-Backbone interact. energy: -0.162 local terms energy: -153.594138 where: bonds (distance) C4'-P energy: -21.470 bonds (distance) P-C4' energy: -29.842 flat angles C4'-P-C4' energy: -31.323 flat angles P-C4'-P energy: -21.934 tors. eta vs tors. theta energy: -49.025 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -565.257773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.257773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.439719 (E_RNA) where: Base-Base interactions energy: -423.748 where: short stacking energy: -168.348 Base-Backbone interact. energy: -0.000 local terms energy: -143.940256 where: bonds (distance) C4'-P energy: -18.346 bonds (distance) P-C4' energy: -31.556 flat angles C4'-P-C4' energy: -25.298 flat angles P-C4'-P energy: -19.142 tors. eta vs tors. theta energy: -49.598 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.249 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -557.844433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.844433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.312530 (E_RNA) where: Base-Base interactions energy: -411.843 where: short stacking energy: -161.683 Base-Backbone interact. energy: -0.016 local terms energy: -146.453521 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -22.727 flat angles C4'-P-C4' energy: -29.312 flat angles P-C4'-P energy: -19.602 tors. eta vs tors. theta energy: -48.496 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -537.152940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.152940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.502199 (E_RNA) where: Base-Base interactions energy: -401.966 where: short stacking energy: -151.520 Base-Backbone interact. energy: -0.001 local terms energy: -135.684450 where: bonds (distance) C4'-P energy: -17.479 bonds (distance) P-C4' energy: -25.232 flat angles C4'-P-C4' energy: -28.700 flat angles P-C4'-P energy: -19.120 tors. eta vs tors. theta energy: -45.153 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -484.727129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.727129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.810372 (E_RNA) where: Base-Base interactions energy: -360.798 where: short stacking energy: -132.598 Base-Backbone interact. energy: -0.233 local terms energy: -126.778881 where: bonds (distance) C4'-P energy: -19.762 bonds (distance) P-C4' energy: -21.143 flat angles C4'-P-C4' energy: -25.261 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -38.712 Dist. restrs. and SS energy: 3.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -503.221893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.221893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.415189 (E_RNA) where: Base-Base interactions energy: -370.303 where: short stacking energy: -132.637 Base-Backbone interact. energy: -1.196 local terms energy: -133.915423 where: bonds (distance) C4'-P energy: -18.609 bonds (distance) P-C4' energy: -29.537 flat angles C4'-P-C4' energy: -28.691 flat angles P-C4'-P energy: -18.084 tors. eta vs tors. theta energy: -38.995 Dist. restrs. and SS energy: 2.193 (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: 10 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -479.283728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.283728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.889297 (E_RNA) where: Base-Base interactions energy: -344.484 where: short stacking energy: -135.553 Base-Backbone interact. energy: -0.108 local terms energy: -138.297458 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -28.020 flat angles C4'-P-C4' energy: -24.891 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -37.685 Dist. restrs. and SS energy: 3.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -597.005122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.005122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.039405 (E_RNA) where: Base-Base interactions energy: -434.669 where: short stacking energy: -169.457 Base-Backbone interact. energy: -0.005 local terms energy: -162.365172 where: bonds (distance) C4'-P energy: -29.164 bonds (distance) P-C4' energy: -29.471 flat angles C4'-P-C4' energy: -27.679 flat angles P-C4'-P energy: -24.885 tors. eta vs tors. theta energy: -51.166 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -578.200742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.200742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.424869 (E_RNA) where: Base-Base interactions energy: -429.021 where: short stacking energy: -167.456 Base-Backbone interact. energy: 0.024 local terms energy: -149.428531 where: bonds (distance) C4'-P energy: -18.743 bonds (distance) P-C4' energy: -29.196 flat angles C4'-P-C4' energy: -28.809 flat angles P-C4'-P energy: -20.699 tors. eta vs tors. theta energy: -51.981 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: 395 Temperature: 1.000000 Total energy: -585.885226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.885226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.156810 (E_RNA) where: Base-Base interactions energy: -418.514 where: short stacking energy: -162.084 Base-Backbone interact. energy: -0.002 local terms energy: -167.641283 where: bonds (distance) C4'-P energy: -26.621 bonds (distance) P-C4' energy: -33.004 flat angles C4'-P-C4' energy: -32.940 flat angles P-C4'-P energy: -25.854 tors. eta vs tors. theta energy: -49.222 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: 5 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -569.166913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.166913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.811433 (E_RNA) where: Base-Base interactions energy: -418.219 where: short stacking energy: -163.059 Base-Backbone interact. energy: -0.001 local terms energy: -151.879908 where: bonds (distance) C4'-P energy: -23.343 bonds (distance) P-C4' energy: -24.538 flat angles C4'-P-C4' energy: -33.073 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: -48.083 Dist. restrs. and SS energy: 0.645 (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: 1 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -582.114241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.114241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.648728 (E_RNA) where: Base-Base interactions energy: -414.771 where: short stacking energy: -163.242 Base-Backbone interact. energy: -0.001 local terms energy: -167.876700 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -33.295 flat angles C4'-P-C4' energy: -31.969 flat angles P-C4'-P energy: -21.785 tors. eta vs tors. theta energy: -53.495 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -553.472326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.472326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.775032 (E_RNA) where: Base-Base interactions energy: -415.579 where: short stacking energy: -159.186 Base-Backbone interact. energy: 0.642 local terms energy: -138.837253 where: bonds (distance) C4'-P energy: -19.247 bonds (distance) P-C4' energy: -24.036 flat angles C4'-P-C4' energy: -26.943 flat angles P-C4'-P energy: -22.187 tors. eta vs tors. theta energy: -46.424 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -557.676486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.676486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.976013 (E_RNA) where: Base-Base interactions energy: -411.813 where: short stacking energy: -160.127 Base-Backbone interact. energy: -0.003 local terms energy: -146.159976 where: bonds (distance) C4'-P energy: -19.135 bonds (distance) P-C4' energy: -25.028 flat angles C4'-P-C4' energy: -33.192 flat angles P-C4'-P energy: -18.754 tors. eta vs tors. theta energy: -50.050 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: 7 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -515.177473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.177473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.895059 (E_RNA) where: Base-Base interactions energy: -372.795 where: short stacking energy: -141.578 Base-Backbone interact. energy: -0.534 local terms energy: -142.566241 where: bonds (distance) C4'-P energy: -26.626 bonds (distance) P-C4' energy: -21.211 flat angles C4'-P-C4' energy: -29.144 flat angles P-C4'-P energy: -23.500 tors. eta vs tors. theta energy: -42.086 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -477.875930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.875930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.561952 (E_RNA) where: Base-Base interactions energy: -356.798 where: short stacking energy: -129.918 Base-Backbone interact. energy: 0.074 local terms energy: -123.838398 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -25.534 flat angles C4'-P-C4' energy: -23.057 flat angles P-C4'-P energy: -17.152 tors. eta vs tors. theta energy: -33.381 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: 10, replica: 10 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -479.301149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.301149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.632163 (E_RNA) where: Base-Base interactions energy: -359.520 where: short stacking energy: -131.668 Base-Backbone interact. energy: 1.916 local terms energy: -123.028598 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -20.659 flat angles C4'-P-C4' energy: -25.444 flat angles P-C4'-P energy: -17.811 tors. eta vs tors. theta energy: -35.120 Dist. restrs. and SS energy: 1.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -597.809505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.809505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.176611 (E_RNA) where: Base-Base interactions energy: -424.470 where: short stacking energy: -165.977 Base-Backbone interact. energy: -0.000 local terms energy: -173.706316 where: bonds (distance) C4'-P energy: -31.634 bonds (distance) P-C4' energy: -30.857 flat angles C4'-P-C4' energy: -33.814 flat angles P-C4'-P energy: -27.530 tors. eta vs tors. theta energy: -49.872 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: 9 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -591.800108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.800108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.960509 (E_RNA) where: Base-Base interactions energy: -433.623 where: short stacking energy: -167.652 Base-Backbone interact. energy: -0.013 local terms energy: -158.324722 where: bonds (distance) C4'-P energy: -27.145 bonds (distance) P-C4' energy: -31.157 flat angles C4'-P-C4' energy: -26.919 flat angles P-C4'-P energy: -23.953 tors. eta vs tors. theta energy: -49.151 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: 396 Temperature: 1.000000 Total energy: -586.581706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.581706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.804689 (E_RNA) where: Base-Base interactions energy: -430.706 where: short stacking energy: -165.957 Base-Backbone interact. energy: -0.004 local terms energy: -156.094841 where: bonds (distance) C4'-P energy: -21.058 bonds (distance) P-C4' energy: -25.944 flat angles C4'-P-C4' energy: -33.296 flat angles P-C4'-P energy: -25.838 tors. eta vs tors. theta energy: -49.959 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: 5 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -575.284192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.284192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.734518 (E_RNA) where: Base-Base interactions energy: -408.329 where: short stacking energy: -151.709 Base-Backbone interact. energy: -0.001 local terms energy: -167.404525 where: bonds (distance) C4'-P energy: -29.978 bonds (distance) P-C4' energy: -27.978 flat angles C4'-P-C4' energy: -35.298 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -52.132 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -571.229503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.229503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.420735 (E_RNA) where: Base-Base interactions energy: -418.025 where: short stacking energy: -157.453 Base-Backbone interact. energy: -0.001 local terms energy: -153.395293 where: bonds (distance) C4'-P energy: -21.555 bonds (distance) P-C4' energy: -25.690 flat angles C4'-P-C4' energy: -32.666 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -49.396 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: 6 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -564.372061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.372061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.831594 (E_RNA) where: Base-Base interactions energy: -423.344 where: short stacking energy: -160.287 Base-Backbone interact. energy: -0.006 local terms energy: -141.481218 where: bonds (distance) C4'-P energy: -14.820 bonds (distance) P-C4' energy: -21.265 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -25.653 tors. eta vs tors. theta energy: -49.469 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -549.379663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.379663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.246506 (E_RNA) where: Base-Base interactions energy: -401.899 where: short stacking energy: -156.535 Base-Backbone interact. energy: -0.005 local terms energy: -148.342441 where: bonds (distance) C4'-P energy: -17.017 bonds (distance) P-C4' energy: -24.770 flat angles C4'-P-C4' energy: -33.997 flat angles P-C4'-P energy: -23.199 tors. eta vs tors. theta energy: -49.360 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: 7 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -508.757267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.757267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.503442 (E_RNA) where: Base-Base interactions energy: -375.584 where: short stacking energy: -142.647 Base-Backbone interact. energy: -0.802 local terms energy: -135.117916 where: bonds (distance) C4'-P energy: -19.747 bonds (distance) P-C4' energy: -28.212 flat angles C4'-P-C4' energy: -29.755 flat angles P-C4'-P energy: -13.015 tors. eta vs tors. theta energy: -44.390 Dist. restrs. and SS energy: 2.746 (S_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: 396 Temperature: 1.300000 Total energy: -490.445152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.445152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.020476 (E_RNA) where: Base-Base interactions energy: -362.128 where: short stacking energy: -128.747 Base-Backbone interact. energy: 2.433 local terms energy: -131.325257 where: bonds (distance) C4'-P energy: -17.529 bonds (distance) P-C4' energy: -26.958 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -22.674 tors. eta vs tors. theta energy: -31.950 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -460.012954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.012954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.204161 (E_RNA) where: Base-Base interactions energy: -333.573 where: short stacking energy: -122.290 Base-Backbone interact. energy: -1.692 local terms energy: -126.938391 where: bonds (distance) C4'-P energy: -16.636 bonds (distance) P-C4' energy: -27.532 flat angles C4'-P-C4' energy: -24.673 flat angles P-C4'-P energy: -24.174 tors. eta vs tors. theta energy: -33.924 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: 1, replica: 4 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -595.872295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.872295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.097197 (E_RNA) where: Base-Base interactions energy: -432.009 where: short stacking energy: -168.518 Base-Backbone interact. energy: -0.000 local terms energy: -164.088071 where: bonds (distance) C4'-P energy: -24.023 bonds (distance) P-C4' energy: -31.028 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -26.530 tors. eta vs tors. theta energy: -51.088 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -590.731472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.731472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.057944 (E_RNA) where: Base-Base interactions energy: -424.392 where: short stacking energy: -165.490 Base-Backbone interact. energy: -0.001 local terms energy: -166.664259 where: bonds (distance) C4'-P energy: -29.866 bonds (distance) P-C4' energy: -30.257 flat angles C4'-P-C4' energy: -31.777 flat angles P-C4'-P energy: -26.223 tors. eta vs tors. theta energy: -48.542 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: 9 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -589.633150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.633150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.019346 (E_RNA) where: Base-Base interactions energy: -425.125 where: short stacking energy: -164.927 Base-Backbone interact. energy: -0.000 local terms energy: -164.893763 where: bonds (distance) C4'-P energy: -28.892 bonds (distance) P-C4' energy: -27.082 flat angles C4'-P-C4' energy: -34.869 flat angles P-C4'-P energy: -26.102 tors. eta vs tors. theta energy: -47.949 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: 1 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -567.250808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.250808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.615134 (E_RNA) where: Base-Base interactions energy: -420.061 where: short stacking energy: -166.468 Base-Backbone interact. energy: -0.039 local terms energy: -147.515560 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -23.108 flat angles C4'-P-C4' energy: -31.331 flat angles P-C4'-P energy: -18.892 tors. eta vs tors. theta energy: -49.634 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: 5 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -571.247135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.247135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.056014 (E_RNA) where: Base-Base interactions energy: -411.494 where: short stacking energy: -155.708 Base-Backbone interact. energy: -0.001 local terms energy: -160.561279 where: bonds (distance) C4'-P energy: -29.104 bonds (distance) P-C4' energy: -30.272 flat angles C4'-P-C4' energy: -27.119 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -51.563 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -570.531347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.531347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.908720 (E_RNA) where: Base-Base interactions energy: -411.778 where: short stacking energy: -161.731 Base-Backbone interact. energy: -0.280 local terms energy: -158.849998 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -32.696 flat angles P-C4'-P energy: -22.465 tors. eta vs tors. theta energy: -50.415 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -554.750532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.750532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.987007 (E_RNA) where: Base-Base interactions energy: -398.561 where: short stacking energy: -158.478 Base-Backbone interact. energy: 0.352 local terms energy: -157.119431 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -28.395 flat angles C4'-P-C4' energy: -32.099 flat angles P-C4'-P energy: -19.746 tors. eta vs tors. theta energy: -49.635 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -494.380822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.380822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.819388 (E_RNA) where: Base-Base interactions energy: -371.114 where: short stacking energy: -137.467 Base-Backbone interact. energy: 0.072 local terms energy: -125.777177 where: bonds (distance) C4'-P energy: -13.609 bonds (distance) P-C4' energy: -18.460 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -26.377 tors. eta vs tors. theta energy: -37.003 Dist. restrs. and SS energy: 2.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -492.496050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.496050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.783341 (E_RNA) where: Base-Base interactions energy: -367.684 where: short stacking energy: -132.576 Base-Backbone interact. energy: 0.989 local terms energy: -131.087795 where: bonds (distance) C4'-P energy: -17.808 bonds (distance) P-C4' energy: -27.215 flat angles C4'-P-C4' energy: -27.552 flat angles P-C4'-P energy: -20.041 tors. eta vs tors. theta energy: -38.472 Dist. restrs. and SS energy: 5.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -475.674745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.674745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.903739 (E_RNA) where: Base-Base interactions energy: -352.473 where: short stacking energy: -122.833 Base-Backbone interact. energy: -1.588 local terms energy: -122.842390 where: bonds (distance) C4'-P energy: -21.477 bonds (distance) P-C4' energy: -25.754 flat angles C4'-P-C4' energy: -22.740 flat angles P-C4'-P energy: -16.345 tors. eta vs tors. theta energy: -36.526 Dist. restrs. and SS energy: 1.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -589.186583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.186583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.295395 (E_RNA) where: Base-Base interactions energy: -429.275 where: short stacking energy: -167.288 Base-Backbone interact. energy: -0.001 local terms energy: -160.019575 where: bonds (distance) C4'-P energy: -26.817 bonds (distance) P-C4' energy: -27.247 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -25.491 tors. eta vs tors. theta energy: -48.679 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -591.116683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.116683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.652746 (E_RNA) where: Base-Base interactions energy: -429.805 where: short stacking energy: -168.914 Base-Backbone interact. energy: -0.002 local terms energy: -161.846184 where: bonds (distance) C4'-P energy: -27.600 bonds (distance) P-C4' energy: -28.671 flat angles C4'-P-C4' energy: -28.923 flat angles P-C4'-P energy: -24.361 tors. eta vs tors. theta energy: -52.291 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -581.544947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.544947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.630972 (E_RNA) where: Base-Base interactions energy: -429.210 where: short stacking energy: -164.514 Base-Backbone interact. energy: -0.002 local terms energy: -152.418992 where: bonds (distance) C4'-P energy: -26.335 bonds (distance) P-C4' energy: -23.224 flat angles C4'-P-C4' energy: -31.627 flat angles P-C4'-P energy: -20.351 tors. eta vs tors. theta energy: -50.882 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -575.036918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.036918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.355159 (E_RNA) where: Base-Base interactions energy: -425.383 where: short stacking energy: -166.748 Base-Backbone interact. energy: -0.012 local terms energy: -149.959858 where: bonds (distance) C4'-P energy: -20.686 bonds (distance) P-C4' energy: -24.917 flat angles C4'-P-C4' energy: -29.376 flat angles P-C4'-P energy: -24.742 tors. eta vs tors. theta energy: -50.239 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -566.400912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.400912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.997054 (E_RNA) where: Base-Base interactions energy: -415.193 where: short stacking energy: -161.586 Base-Backbone interact. energy: -0.006 local terms energy: -151.798541 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -28.716 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -20.177 tors. eta vs tors. theta energy: -47.486 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -568.531914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.531914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.937057 (E_RNA) where: Base-Base interactions energy: -416.014 where: short stacking energy: -159.883 Base-Backbone interact. energy: -0.001 local terms energy: -152.922478 where: bonds (distance) C4'-P energy: -20.235 bonds (distance) P-C4' energy: -31.034 flat angles C4'-P-C4' energy: -29.701 flat angles P-C4'-P energy: -23.098 tors. eta vs tors. theta energy: -48.854 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: 7, replica: 6 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -559.538177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.538177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.256581 (E_RNA) where: Base-Base interactions energy: -411.476 where: short stacking energy: -153.612 Base-Backbone interact. energy: 0.360 local terms energy: -149.473494 where: bonds (distance) C4'-P energy: -19.198 bonds (distance) P-C4' energy: -23.184 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -25.110 tors. eta vs tors. theta energy: -50.360 Dist. restrs. and SS energy: 0.718 (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: 10 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -500.789485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.789485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.952948 (E_RNA) where: Base-Base interactions energy: -386.245 where: short stacking energy: -142.602 Base-Backbone interact. energy: -0.313 local terms energy: -115.394955 where: bonds (distance) C4'-P energy: -12.210 bonds (distance) P-C4' energy: -32.323 flat angles C4'-P-C4' energy: -19.848 flat angles P-C4'-P energy: -15.328 tors. eta vs tors. theta energy: -35.685 Dist. restrs. and SS energy: 1.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -482.197932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.197932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.730871 (E_RNA) where: Base-Base interactions energy: -361.870 where: short stacking energy: -132.079 Base-Backbone interact. energy: -0.661 local terms energy: -122.199997 where: bonds (distance) C4'-P energy: -17.848 bonds (distance) P-C4' energy: -26.117 flat angles C4'-P-C4' energy: -24.791 flat angles P-C4'-P energy: -14.749 tors. eta vs tors. theta energy: -38.695 Dist. restrs. and SS energy: 2.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -492.939523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.939523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.835156 (E_RNA) where: Base-Base interactions energy: -372.305 where: short stacking energy: -136.111 Base-Backbone interact. energy: -0.433 local terms energy: -122.096752 where: bonds (distance) C4'-P energy: -23.623 bonds (distance) P-C4' energy: -16.280 flat angles C4'-P-C4' energy: -26.558 flat angles P-C4'-P energy: -14.300 tors. eta vs tors. theta energy: -41.335 Dist. restrs. and SS energy: 1.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -593.766560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.766560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.994540 (E_RNA) where: Base-Base interactions energy: -426.123 where: short stacking energy: -166.137 Base-Backbone interact. energy: -0.208 local terms energy: -167.664038 where: bonds (distance) C4'-P energy: -26.967 bonds (distance) P-C4' energy: -30.924 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -27.935 tors. eta vs tors. theta energy: -49.810 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: 9 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -591.696414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.696414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.261781 (E_RNA) where: Base-Base interactions energy: -427.006 where: short stacking energy: -171.663 Base-Backbone interact. energy: -0.041 local terms energy: -165.214614 where: bonds (distance) C4'-P energy: -23.752 bonds (distance) P-C4' energy: -26.260 flat angles C4'-P-C4' energy: -36.396 flat angles P-C4'-P energy: -27.797 tors. eta vs tors. theta energy: -51.010 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -582.856122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.856122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.027675 (E_RNA) where: Base-Base interactions energy: -419.803 where: short stacking energy: -159.293 Base-Backbone interact. energy: -0.001 local terms energy: -163.224131 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -30.326 flat angles C4'-P-C4' energy: -30.787 flat angles P-C4'-P energy: -26.690 tors. eta vs tors. theta energy: -49.365 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -576.583050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.583050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.710810 (E_RNA) where: Base-Base interactions energy: -427.978 where: short stacking energy: -161.132 Base-Backbone interact. energy: -0.240 local terms energy: -148.493126 where: bonds (distance) C4'-P energy: -19.889 bonds (distance) P-C4' energy: -21.288 flat angles C4'-P-C4' energy: -31.472 flat angles P-C4'-P energy: -26.333 tors. eta vs tors. theta energy: -49.511 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -563.037439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.037439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.828953 (E_RNA) where: Base-Base interactions energy: -415.569 where: short stacking energy: -159.174 Base-Backbone interact. energy: -0.124 local terms energy: -148.135635 where: bonds (distance) C4'-P energy: -21.727 bonds (distance) P-C4' energy: -24.512 flat angles C4'-P-C4' energy: -31.621 flat angles P-C4'-P energy: -23.215 tors. eta vs tors. theta energy: -47.060 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -549.174959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.174959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.638734 (E_RNA) where: Base-Base interactions energy: -404.043 where: short stacking energy: -152.242 Base-Backbone interact. energy: -0.007 local terms energy: -145.589056 where: bonds (distance) C4'-P energy: -26.030 bonds (distance) P-C4' energy: -24.992 flat angles C4'-P-C4' energy: -30.297 flat angles P-C4'-P energy: -17.067 tors. eta vs tors. theta energy: -47.202 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: 7, replica: 6 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -541.592919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.592919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.106627 (E_RNA) where: Base-Base interactions energy: -400.073 where: short stacking energy: -151.210 Base-Backbone interact. energy: -0.124 local terms energy: -144.064757 where: bonds (distance) C4'-P energy: -22.176 bonds (distance) P-C4' energy: -21.365 flat angles C4'-P-C4' energy: -29.415 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -47.688 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.155 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -490.349776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.349776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.793338 (E_RNA) where: Base-Base interactions energy: -361.810 where: short stacking energy: -132.984 Base-Backbone interact. energy: 0.953 local terms energy: -135.935612 where: bonds (distance) C4'-P energy: -26.453 bonds (distance) P-C4' energy: -26.863 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -16.975 tors. eta vs tors. theta energy: -36.498 Dist. restrs. and SS energy: 6.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -495.316827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.316827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.612784 (E_RNA) where: Base-Base interactions energy: -369.264 where: short stacking energy: -132.140 Base-Backbone interact. energy: -0.334 local terms energy: -131.014196 where: bonds (distance) C4'-P energy: -19.594 bonds (distance) P-C4' energy: -20.971 flat angles C4'-P-C4' energy: -27.777 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -39.667 Dist. restrs. and SS energy: 5.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -502.599964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.599964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.854800 (E_RNA) where: Base-Base interactions energy: -378.277 where: short stacking energy: -135.593 Base-Backbone interact. energy: -0.045 local terms energy: -128.532545 where: bonds (distance) C4'-P energy: -27.907 bonds (distance) P-C4' energy: -21.042 flat angles C4'-P-C4' energy: -26.210 flat angles P-C4'-P energy: -16.088 tors. eta vs tors. theta energy: -37.284 Dist. restrs. and SS energy: 4.255 (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: 9 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -599.399201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.399201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.714054 (E_RNA) where: Base-Base interactions energy: -425.868 where: short stacking energy: -159.659 Base-Backbone interact. energy: -0.163 local terms energy: -173.683589 where: bonds (distance) C4'-P energy: -27.994 bonds (distance) P-C4' energy: -32.961 flat angles C4'-P-C4' energy: -34.806 flat angles P-C4'-P energy: -26.746 tors. eta vs tors. theta energy: -51.177 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -585.170564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.170564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.464805 (E_RNA) where: Base-Base interactions energy: -420.730 where: short stacking energy: -162.483 Base-Backbone interact. energy: -0.000 local terms energy: -164.734109 where: bonds (distance) C4'-P energy: -27.774 bonds (distance) P-C4' energy: -30.134 flat angles C4'-P-C4' energy: -32.711 flat angles P-C4'-P energy: -25.829 tors. eta vs tors. theta energy: -48.286 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: 400 Temperature: 1.000000 Total energy: -581.043454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.043454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.262399 (E_RNA) where: Base-Base interactions energy: -425.507 where: short stacking energy: -160.458 Base-Backbone interact. energy: -0.246 local terms energy: -155.508817 where: bonds (distance) C4'-P energy: -20.017 bonds (distance) P-C4' energy: -26.833 flat angles C4'-P-C4' energy: -35.069 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -51.978 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -585.232234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.232234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.749216 (E_RNA) where: Base-Base interactions energy: -424.767 where: short stacking energy: -164.062 Base-Backbone interact. energy: -0.013 local terms energy: -160.969747 where: bonds (distance) C4'-P energy: -23.918 bonds (distance) P-C4' energy: -31.302 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -24.803 tors. eta vs tors. theta energy: -49.130 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: 400 Temperature: 1.100000 Total energy: -564.162210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.162210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.331117 (E_RNA) where: Base-Base interactions energy: -415.510 where: short stacking energy: -162.261 Base-Backbone interact. energy: -0.013 local terms energy: -149.643294 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -26.543 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -20.061 tors. eta vs tors. theta energy: -47.447 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.835 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -559.105656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.105656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.276484 (E_RNA) where: Base-Base interactions energy: -404.691 where: short stacking energy: -150.635 Base-Backbone interact. energy: -0.608 local terms energy: -153.978052 where: bonds (distance) C4'-P energy: -29.687 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -28.090 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: -48.521 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -508.972573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.972573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.961301 (E_RNA) where: Base-Base interactions energy: -367.076 where: short stacking energy: -128.829 Base-Backbone interact. energy: -0.348 local terms energy: -145.537437 where: bonds (distance) C4'-P energy: -27.742 bonds (distance) P-C4' energy: -24.461 flat angles C4'-P-C4' energy: -27.673 flat angles P-C4'-P energy: -24.922 tors. eta vs tors. theta energy: -40.739 Dist. restrs. and SS energy: 3.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -541.898058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.898058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.198569 (E_RNA) where: Base-Base interactions energy: -409.968 where: short stacking energy: -151.138 Base-Backbone interact. energy: -0.562 local terms energy: -133.353981 where: bonds (distance) C4'-P energy: -18.078 bonds (distance) P-C4' energy: -22.387 flat angles C4'-P-C4' energy: -26.393 flat angles P-C4'-P energy: -19.490 tors. eta vs tors. theta energy: -47.007 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.685 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -490.158126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.158126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.390263 (E_RNA) where: Base-Base interactions energy: -362.260 where: short stacking energy: -133.217 Base-Backbone interact. energy: -0.837 local terms energy: -130.293680 where: bonds (distance) C4'-P energy: -20.527 bonds (distance) P-C4' energy: -26.877 flat angles C4'-P-C4' energy: -21.901 flat angles P-C4'-P energy: -20.972 tors. eta vs tors. theta energy: -40.017 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: 10 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -489.013442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.013442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.537445 (E_RNA) where: Base-Base interactions energy: -358.868 where: short stacking energy: -136.919 Base-Backbone interact. energy: 1.234 local terms energy: -133.903719 where: bonds (distance) C4'-P energy: -20.716 bonds (distance) P-C4' energy: -25.200 flat angles C4'-P-C4' energy: -28.487 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: -41.292 Dist. restrs. and SS energy: 2.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -595.064067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.064067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.342242 (E_RNA) where: Base-Base interactions energy: -429.997 where: short stacking energy: -168.080 Base-Backbone interact. energy: -0.077 local terms energy: -165.268006 where: bonds (distance) C4'-P energy: -26.323 bonds (distance) P-C4' energy: -31.106 flat angles C4'-P-C4' energy: -33.337 flat angles P-C4'-P energy: -25.798 tors. eta vs tors. theta energy: -48.704 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: 2 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -586.403833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.403833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.732425 (E_RNA) where: Base-Base interactions energy: -433.380 where: short stacking energy: -170.872 Base-Backbone interact. energy: -0.006 local terms energy: -153.346901 where: bonds (distance) C4'-P energy: -21.204 bonds (distance) P-C4' energy: -28.642 flat angles C4'-P-C4' energy: -30.656 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -51.129 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: 4 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -582.042162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.042162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.591639 (E_RNA) where: Base-Base interactions energy: -434.888 where: short stacking energy: -170.197 Base-Backbone interact. energy: -0.001 local terms energy: -147.703170 where: bonds (distance) C4'-P energy: -26.157 bonds (distance) P-C4' energy: -21.126 flat angles C4'-P-C4' energy: -30.802 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: -48.369 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: 1 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -582.682474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.682474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.191995 (E_RNA) where: Base-Base interactions energy: -426.224 where: short stacking energy: -162.173 Base-Backbone interact. energy: -0.156 local terms energy: -156.812094 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -27.894 flat angles C4'-P-C4' energy: -33.171 flat angles P-C4'-P energy: -20.875 tors. eta vs tors. theta energy: -50.997 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: 5 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -559.200341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.200341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.608409 (E_RNA) where: Base-Base interactions energy: -418.941 where: short stacking energy: -159.870 Base-Backbone interact. energy: -0.240 local terms energy: -140.939524 where: bonds (distance) C4'-P energy: -20.885 bonds (distance) P-C4' energy: -19.541 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -48.474 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.512 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -566.760456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.760456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.307355 (E_RNA) where: Base-Base interactions energy: -418.486 where: short stacking energy: -166.288 Base-Backbone interact. energy: -0.002 local terms energy: -148.819934 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -25.470 flat angles C4'-P-C4' energy: -31.921 flat angles P-C4'-P energy: -18.568 tors. eta vs tors. theta energy: -50.315 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: 8 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -501.553939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.553939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.736223 (E_RNA) where: Base-Base interactions energy: -366.398 where: short stacking energy: -128.464 Base-Backbone interact. energy: 0.565 local terms energy: -139.903076 where: bonds (distance) C4'-P energy: -26.926 bonds (distance) P-C4' energy: -25.135 flat angles C4'-P-C4' energy: -28.072 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -39.011 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: 8, replica: 6 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -547.904346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.904346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.096426 (E_RNA) where: Base-Base interactions energy: -411.508 where: short stacking energy: -158.051 Base-Backbone interact. energy: -0.305 local terms energy: -136.283682 where: bonds (distance) C4'-P energy: -18.467 bonds (distance) P-C4' energy: -21.034 flat angles C4'-P-C4' energy: -30.855 flat angles P-C4'-P energy: -20.138 tors. eta vs tors. theta energy: -45.790 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: 9, replica: 7 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -505.130836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.130836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.240958 (E_RNA) where: Base-Base interactions energy: -376.944 where: short stacking energy: -133.941 Base-Backbone interact. energy: 2.727 local terms energy: -133.024285 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -19.693 flat angles C4'-P-C4' energy: -26.852 flat angles P-C4'-P energy: -21.016 tors. eta vs tors. theta energy: -39.916 Dist. restrs. and SS energy: 2.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -467.916749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.916749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.349390 (E_RNA) where: Base-Base interactions energy: -339.893 where: short stacking energy: -125.833 Base-Backbone interact. energy: -0.869 local terms energy: -128.587938 where: bonds (distance) C4'-P energy: -19.609 bonds (distance) P-C4' energy: -26.293 flat angles C4'-P-C4' energy: -28.735 flat angles P-C4'-P energy: -19.859 tors. eta vs tors. theta energy: -34.091 Dist. restrs. and SS energy: 1.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -594.801901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.801901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.000920 (E_RNA) where: Base-Base interactions energy: -430.886 where: short stacking energy: -163.709 Base-Backbone interact. energy: -0.003 local terms energy: -164.111494 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -30.916 flat angles C4'-P-C4' energy: -29.946 flat angles P-C4'-P energy: -25.379 tors. eta vs tors. theta energy: -50.256 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: 9 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -592.541614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.541614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.711042 (E_RNA) where: Base-Base interactions energy: -432.212 where: short stacking energy: -159.433 Base-Backbone interact. energy: -0.044 local terms energy: -160.455141 where: bonds (distance) C4'-P energy: -27.540 bonds (distance) P-C4' energy: -24.687 flat angles C4'-P-C4' energy: -31.059 flat angles P-C4'-P energy: -26.162 tors. eta vs tors. theta energy: -51.008 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -586.810593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.810593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.863450 (E_RNA) where: Base-Base interactions energy: -428.788 where: short stacking energy: -161.265 Base-Backbone interact. energy: -0.001 local terms energy: -158.074488 where: bonds (distance) C4'-P energy: -27.786 bonds (distance) P-C4' energy: -27.017 flat angles C4'-P-C4' energy: -31.715 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -48.826 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -575.883358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.883358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.348590 (E_RNA) where: Base-Base interactions energy: -422.235 where: short stacking energy: -164.245 Base-Backbone interact. energy: -0.002 local terms energy: -154.182304 where: bonds (distance) C4'-P energy: -23.052 bonds (distance) P-C4' energy: -23.582 flat angles C4'-P-C4' energy: -34.247 flat angles P-C4'-P energy: -23.460 tors. eta vs tors. theta energy: -49.841 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -566.249777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.249777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.404894 (E_RNA) where: Base-Base interactions energy: -409.496 where: short stacking energy: -157.333 Base-Backbone interact. energy: -0.012 local terms energy: -156.896996 where: bonds (distance) C4'-P energy: -21.866 bonds (distance) P-C4' energy: -29.747 flat angles C4'-P-C4' energy: -32.075 flat angles P-C4'-P energy: -23.442 tors. eta vs tors. theta energy: -49.766 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -554.135264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.135264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.755508 (E_RNA) where: Base-Base interactions energy: -417.500 where: short stacking energy: -160.291 Base-Backbone interact. energy: -0.005 local terms energy: -137.264922 where: bonds (distance) C4'-P energy: -13.755 bonds (distance) P-C4' energy: -26.069 flat angles C4'-P-C4' energy: -29.198 flat angles P-C4'-P energy: -20.229 tors. eta vs tors. theta energy: -48.014 Dist. restrs. and SS energy: 0.620 (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: 6 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -549.622888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.622888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.900815 (E_RNA) where: Base-Base interactions energy: -398.218 where: short stacking energy: -147.962 Base-Backbone interact. energy: -0.222 local terms energy: -151.461307 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -28.767 flat angles C4'-P-C4' energy: -32.505 flat angles P-C4'-P energy: -17.017 tors. eta vs tors. theta energy: -46.341 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -507.802994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.802994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.318538 (E_RNA) where: Base-Base interactions energy: -368.517 where: short stacking energy: -130.974 Base-Backbone interact. energy: 1.065 local terms energy: -143.867011 where: bonds (distance) C4'-P energy: -27.642 bonds (distance) P-C4' energy: -28.795 flat angles C4'-P-C4' energy: -27.551 flat angles P-C4'-P energy: -18.353 tors. eta vs tors. theta energy: -41.527 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: 9, replica: 10 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -481.374505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.374505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.213852 (E_RNA) where: Base-Base interactions energy: -353.227 where: short stacking energy: -127.270 Base-Backbone interact. energy: -1.196 local terms energy: -129.790846 where: bonds (distance) C4'-P energy: -23.027 bonds (distance) P-C4' energy: -30.250 flat angles C4'-P-C4' energy: -21.794 flat angles P-C4'-P energy: -17.442 tors. eta vs tors. theta energy: -37.279 Dist. restrs. and SS energy: 2.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -481.900566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.900566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.515336 (E_RNA) where: Base-Base interactions energy: -357.741 where: short stacking energy: -125.844 Base-Backbone interact. energy: -0.792 local terms energy: -123.981919 where: bonds (distance) C4'-P energy: -17.925 bonds (distance) P-C4' energy: -25.624 flat angles C4'-P-C4' energy: -23.843 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -34.373 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -584.189360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.189360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.565288 (E_RNA) where: Base-Base interactions energy: -427.555 where: short stacking energy: -166.035 Base-Backbone interact. energy: -0.007 local terms energy: -157.003483 where: bonds (distance) C4'-P energy: -22.656 bonds (distance) P-C4' energy: -31.505 flat angles C4'-P-C4' energy: -33.560 flat angles P-C4'-P energy: -20.622 tors. eta vs tors. theta energy: -48.660 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -584.838582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.838582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.113752 (E_RNA) where: Base-Base interactions energy: -419.142 where: short stacking energy: -163.618 Base-Backbone interact. energy: -0.001 local terms energy: -165.970975 where: bonds (distance) C4'-P energy: -27.728 bonds (distance) P-C4' energy: -30.528 flat angles C4'-P-C4' energy: -31.841 flat angles P-C4'-P energy: -27.472 tors. eta vs tors. theta energy: -48.402 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -577.622824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.622824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.146102 (E_RNA) where: Base-Base interactions energy: -422.166 where: short stacking energy: -162.519 Base-Backbone interact. energy: -0.001 local terms energy: -155.978871 where: bonds (distance) C4'-P energy: -26.278 bonds (distance) P-C4' energy: -27.769 flat angles C4'-P-C4' energy: -28.895 flat angles P-C4'-P energy: -24.566 tors. eta vs tors. theta energy: -48.470 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -572.883249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.883249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.276820 (E_RNA) where: Base-Base interactions energy: -419.699 where: short stacking energy: -160.679 Base-Backbone interact. energy: -0.002 local terms energy: -153.676964 where: bonds (distance) C4'-P energy: -20.930 bonds (distance) P-C4' energy: -29.207 flat angles C4'-P-C4' energy: -32.210 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: -47.721 Dist. restrs. and SS energy: 0.394 (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: 403 Temperature: 1.100000 Total energy: -580.118613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.118613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.389077 (E_RNA) where: Base-Base interactions energy: -422.333 where: short stacking energy: -162.212 Base-Backbone interact. energy: -0.000 local terms energy: -158.055344 where: bonds (distance) C4'-P energy: -24.018 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -36.208 flat angles P-C4'-P energy: -20.224 tors. eta vs tors. theta energy: -50.481 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -555.535301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.535301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.666554 (E_RNA) where: Base-Base interactions energy: -406.935 where: short stacking energy: -151.647 Base-Backbone interact. energy: -0.002 local terms energy: -148.729767 where: bonds (distance) C4'-P energy: -18.304 bonds (distance) P-C4' energy: -27.517 flat angles C4'-P-C4' energy: -32.868 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -48.220 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: 7, replica: 5 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -567.136142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.136142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.414744 (E_RNA) where: Base-Base interactions energy: -409.692 where: short stacking energy: -159.026 Base-Backbone interact. energy: 2.214 local terms energy: -160.311666 where: bonds (distance) C4'-P energy: -26.669 bonds (distance) P-C4' energy: -29.878 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -49.889 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.374 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -508.608110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.608110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.728771 (E_RNA) where: Base-Base interactions energy: -382.528 where: short stacking energy: -142.764 Base-Backbone interact. energy: 7.160 local terms energy: -135.360871 where: bonds (distance) C4'-P energy: -20.340 bonds (distance) P-C4' energy: -22.140 flat angles C4'-P-C4' energy: -29.525 flat angles P-C4'-P energy: -24.158 tors. eta vs tors. theta energy: -39.199 Dist. restrs. and SS energy: 2.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -491.432470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.432470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.139807 (E_RNA) where: Base-Base interactions energy: -371.248 where: short stacking energy: -134.548 Base-Backbone interact. energy: -0.315 local terms energy: -123.576791 where: bonds (distance) C4'-P energy: -20.415 bonds (distance) P-C4' energy: -19.982 flat angles C4'-P-C4' energy: -30.724 flat angles P-C4'-P energy: -14.372 tors. eta vs tors. theta energy: -38.083 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: 10, replica: 7 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -494.499072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.499072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.036437 (E_RNA) where: Base-Base interactions energy: -367.480 where: short stacking energy: -146.039 Base-Backbone interact. energy: 0.539 local terms energy: -134.095409 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -30.741 flat angles C4'-P-C4' energy: -27.422 flat angles P-C4'-P energy: -13.491 tors. eta vs tors. theta energy: -36.691 Dist. restrs. and SS energy: 6.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -592.264378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.264378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.430054 (E_RNA) where: Base-Base interactions energy: -424.584 where: short stacking energy: -167.466 Base-Backbone interact. energy: -0.009 local terms energy: -167.837623 where: bonds (distance) C4'-P energy: -32.821 bonds (distance) P-C4' energy: -29.628 flat angles C4'-P-C4' energy: -29.826 flat angles P-C4'-P energy: -26.094 tors. eta vs tors. theta energy: -49.469 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -582.599804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.599804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.847841 (E_RNA) where: Base-Base interactions energy: -425.029 where: short stacking energy: -164.672 Base-Backbone interact. energy: -0.210 local terms energy: -157.608299 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -29.580 flat angles C4'-P-C4' energy: -30.176 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: -50.763 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -573.598822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.598822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.115657 (E_RNA) where: Base-Base interactions energy: -425.176 where: short stacking energy: -165.809 Base-Backbone interact. energy: -0.001 local terms energy: -148.938746 where: bonds (distance) C4'-P energy: -17.637 bonds (distance) P-C4' energy: -25.697 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -24.769 tors. eta vs tors. theta energy: -50.261 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -579.888224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.888224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.304145 (E_RNA) where: Base-Base interactions energy: -423.400 where: short stacking energy: -161.974 Base-Backbone interact. energy: -0.205 local terms energy: -156.699119 where: bonds (distance) C4'-P energy: -23.468 bonds (distance) P-C4' energy: -23.604 flat angles C4'-P-C4' energy: -32.305 flat angles P-C4'-P energy: -29.679 tors. eta vs tors. theta energy: -47.643 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -566.602782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.602782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.792337 (E_RNA) where: Base-Base interactions energy: -414.980 where: short stacking energy: -159.507 Base-Backbone interact. energy: -0.001 local terms energy: -151.811461 where: bonds (distance) C4'-P energy: -13.073 bonds (distance) P-C4' energy: -28.541 flat angles C4'-P-C4' energy: -33.596 flat angles P-C4'-P energy: -27.020 tors. eta vs tors. theta energy: -49.580 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: 6 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -562.159899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.159899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.397045 (E_RNA) where: Base-Base interactions energy: -411.555 where: short stacking energy: -164.134 Base-Backbone interact. energy: -0.010 local terms energy: -150.832059 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -27.421 flat angles C4'-P-C4' energy: -29.483 flat angles P-C4'-P energy: -21.579 tors. eta vs tors. theta energy: -50.064 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -560.198010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.198010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.314680 (E_RNA) where: Base-Base interactions energy: -412.111 where: short stacking energy: -156.862 Base-Backbone interact. energy: 0.044 local terms energy: -150.441094 where: bonds (distance) C4'-P energy: -20.550 bonds (distance) P-C4' energy: -32.076 flat angles C4'-P-C4' energy: -29.714 flat angles P-C4'-P energy: -20.768 tors. eta vs tors. theta energy: -47.333 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.194 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -498.872856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.872856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.606541 (E_RNA) where: Base-Base interactions energy: -375.242 where: short stacking energy: -137.259 Base-Backbone interact. energy: -0.305 local terms energy: -127.059235 where: bonds (distance) C4'-P energy: -28.454 bonds (distance) P-C4' energy: -22.981 flat angles C4'-P-C4' energy: -23.398 flat angles P-C4'-P energy: -14.787 tors. eta vs tors. theta energy: -37.440 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: 9, replica: 7 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -472.683883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.683883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.097441 (E_RNA) where: Base-Base interactions energy: -351.427 where: short stacking energy: -138.423 Base-Backbone interact. energy: 1.285 local terms energy: -125.955322 where: bonds (distance) C4'-P energy: -27.631 bonds (distance) P-C4' energy: -23.254 flat angles C4'-P-C4' energy: -24.634 flat angles P-C4'-P energy: -15.776 tors. eta vs tors. theta energy: -34.661 Dist. restrs. and SS energy: 3.414 (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: 8 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -467.401804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.401804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.848359 (E_RNA) where: Base-Base interactions energy: -351.834 where: short stacking energy: -131.977 Base-Backbone interact. energy: -1.543 local terms energy: -115.471278 where: bonds (distance) C4'-P energy: -13.954 bonds (distance) P-C4' energy: -12.949 flat angles C4'-P-C4' energy: -26.763 flat angles P-C4'-P energy: -21.238 tors. eta vs tors. theta energy: -40.567 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: 9 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -591.940406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.940406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.169584 (E_RNA) where: Base-Base interactions energy: -427.707 where: short stacking energy: -167.402 Base-Backbone interact. energy: -0.065 local terms energy: -164.398095 where: bonds (distance) C4'-P energy: -30.311 bonds (distance) P-C4' energy: -28.126 flat angles C4'-P-C4' energy: -31.566 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -50.996 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -583.005628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.005628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.304836 (E_RNA) where: Base-Base interactions energy: -424.991 where: short stacking energy: -162.216 Base-Backbone interact. energy: 0.880 local terms energy: -159.194591 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -31.961 flat angles C4'-P-C4' energy: -29.625 flat angles P-C4'-P energy: -20.833 tors. eta vs tors. theta energy: -49.530 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: 1 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -581.075830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.075830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.502901 (E_RNA) where: Base-Base interactions energy: -423.688 where: short stacking energy: -165.654 Base-Backbone interact. energy: -0.002 local terms energy: -158.035186 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -26.157 flat angles C4'-P-C4' energy: -34.188 flat angles P-C4'-P energy: -23.408 tors. eta vs tors. theta energy: -50.142 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -581.848623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.848623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.973791 (E_RNA) where: Base-Base interactions energy: -420.297 where: short stacking energy: -160.431 Base-Backbone interact. energy: -0.001 local terms energy: -161.675601 where: bonds (distance) C4'-P energy: -26.138 bonds (distance) P-C4' energy: -30.492 flat angles C4'-P-C4' energy: -32.013 flat angles P-C4'-P energy: -23.094 tors. eta vs tors. theta energy: -49.939 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -577.239714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.239714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.815566 (E_RNA) where: Base-Base interactions energy: -418.070 where: short stacking energy: -161.528 Base-Backbone interact. energy: -0.002 local terms energy: -159.743355 where: bonds (distance) C4'-P energy: -28.706 bonds (distance) P-C4' energy: -31.027 flat angles C4'-P-C4' energy: -28.526 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -50.047 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: 6, replica: 5 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -556.242690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.242690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.374423 (E_RNA) where: Base-Base interactions energy: -416.459 where: short stacking energy: -164.100 Base-Backbone interact. energy: 0.153 local terms energy: -141.429648 where: bonds (distance) C4'-P energy: -17.166 bonds (distance) P-C4' energy: -22.111 flat angles C4'-P-C4' energy: -30.300 flat angles P-C4'-P energy: -23.148 tors. eta vs tors. theta energy: -48.704 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.361 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -550.999531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.999531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.033218 (E_RNA) where: Base-Base interactions energy: -415.436 where: short stacking energy: -158.402 Base-Backbone interact. energy: -0.003 local terms energy: -135.593796 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -17.648 flat angles C4'-P-C4' energy: -27.434 flat angles P-C4'-P energy: -15.855 tors. eta vs tors. theta energy: -50.144 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: 8, replica: 10 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -504.665361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.665361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.823063 (E_RNA) where: Base-Base interactions energy: -387.526 where: short stacking energy: -137.919 Base-Backbone interact. energy: -1.620 local terms energy: -116.677367 where: bonds (distance) C4'-P energy: -15.198 bonds (distance) P-C4' energy: -19.420 flat angles C4'-P-C4' energy: -26.572 flat angles P-C4'-P energy: -18.141 tors. eta vs tors. theta energy: -37.346 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -471.551317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.551317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.523610 (E_RNA) where: Base-Base interactions energy: -362.279 where: short stacking energy: -134.293 Base-Backbone interact. energy: 0.261 local terms energy: -112.505503 where: bonds (distance) C4'-P energy: -16.270 bonds (distance) P-C4' energy: -18.776 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -14.874 tors. eta vs tors. theta energy: -36.887 Dist. restrs. and SS energy: 2.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -481.108025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.108025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.185443 (E_RNA) where: Base-Base interactions energy: -364.248 where: short stacking energy: -134.570 Base-Backbone interact. energy: -0.565 local terms energy: -117.372485 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -16.456 flat angles C4'-P-C4' energy: -26.583 flat angles P-C4'-P energy: -14.279 tors. eta vs tors. theta energy: -35.506 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -593.368521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.368521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.512773 (E_RNA) where: Base-Base interactions energy: -421.989 where: short stacking energy: -164.252 Base-Backbone interact. energy: 0.467 local terms energy: -171.991048 where: bonds (distance) C4'-P energy: -31.305 bonds (distance) P-C4' energy: -28.264 flat angles C4'-P-C4' energy: -33.608 flat angles P-C4'-P energy: -27.405 tors. eta vs tors. theta energy: -51.409 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -582.089446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.089446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.339037 (E_RNA) where: Base-Base interactions energy: -419.947 where: short stacking energy: -162.093 Base-Backbone interact. energy: -0.003 local terms energy: -162.388344 where: bonds (distance) C4'-P energy: -29.881 bonds (distance) P-C4' energy: -28.501 flat angles C4'-P-C4' energy: -28.903 flat angles P-C4'-P energy: -24.960 tors. eta vs tors. theta energy: -50.143 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -573.942200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.942200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.710534 (E_RNA) where: Base-Base interactions energy: -423.303 where: short stacking energy: -161.747 Base-Backbone interact. energy: -0.002 local terms energy: -151.405459 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -22.860 flat angles C4'-P-C4' energy: -31.899 flat angles P-C4'-P energy: -21.024 tors. eta vs tors. theta energy: -50.588 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: 4, replica: 1 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -568.113330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.113330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.413182 (E_RNA) where: Base-Base interactions energy: -415.990 where: short stacking energy: -162.789 Base-Backbone interact. energy: -0.001 local terms energy: -152.422212 where: bonds (distance) C4'-P energy: -21.407 bonds (distance) P-C4' energy: -32.003 flat angles C4'-P-C4' energy: -26.543 flat angles P-C4'-P energy: -23.356 tors. eta vs tors. theta energy: -49.114 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -571.110931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.110931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.639872 (E_RNA) where: Base-Base interactions energy: -417.895 where: short stacking energy: -161.124 Base-Backbone interact. energy: -0.001 local terms energy: -153.744606 where: bonds (distance) C4'-P energy: -21.234 bonds (distance) P-C4' energy: -28.726 flat angles C4'-P-C4' energy: -30.764 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -49.848 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -559.530606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.530606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.036738 (E_RNA) where: Base-Base interactions energy: -409.263 where: short stacking energy: -150.227 Base-Backbone interact. energy: -0.413 local terms energy: -151.517495 where: bonds (distance) C4'-P energy: -24.250 bonds (distance) P-C4' energy: -32.030 flat angles C4'-P-C4' energy: -28.438 flat angles P-C4'-P energy: -18.811 tors. eta vs tors. theta energy: -47.989 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.157 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -539.814412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.814412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.181802 (E_RNA) where: Base-Base interactions energy: -405.857 where: short stacking energy: -155.273 Base-Backbone interact. energy: 0.023 local terms energy: -134.348077 where: bonds (distance) C4'-P energy: -20.764 bonds (distance) P-C4' energy: -24.823 flat angles C4'-P-C4' energy: -26.765 flat angles P-C4'-P energy: -16.194 tors. eta vs tors. theta energy: -45.803 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -505.800412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.800412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.730427 (E_RNA) where: Base-Base interactions energy: -375.362 where: short stacking energy: -145.651 Base-Backbone interact. energy: 5.325 local terms energy: -136.693544 where: bonds (distance) C4'-P energy: -15.884 bonds (distance) P-C4' energy: -28.777 flat angles C4'-P-C4' energy: -31.773 flat angles P-C4'-P energy: -22.144 tors. eta vs tors. theta energy: -38.116 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -488.109308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.109308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.952524 (E_RNA) where: Base-Base interactions energy: -370.026 where: short stacking energy: -137.920 Base-Backbone interact. energy: -0.859 local terms energy: -121.067174 where: bonds (distance) C4'-P energy: -13.692 bonds (distance) P-C4' energy: -21.549 flat angles C4'-P-C4' energy: -27.746 flat angles P-C4'-P energy: -19.683 tors. eta vs tors. theta energy: -38.396 Dist. restrs. and SS energy: 3.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -470.111006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.111006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.575305 (E_RNA) where: Base-Base interactions energy: -346.198 where: short stacking energy: -129.453 Base-Backbone interact. energy: 0.390 local terms energy: -128.767210 where: bonds (distance) C4'-P energy: -17.532 bonds (distance) P-C4' energy: -23.434 flat angles C4'-P-C4' energy: -29.037 flat angles P-C4'-P energy: -22.980 tors. eta vs tors. theta energy: -35.784 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: 2 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -594.595099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.595099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.823945 (E_RNA) where: Base-Base interactions energy: -432.112 where: short stacking energy: -170.741 Base-Backbone interact. energy: -0.001 local terms energy: -162.710445 where: bonds (distance) C4'-P energy: -25.010 bonds (distance) P-C4' energy: -28.453 flat angles C4'-P-C4' energy: -32.356 flat angles P-C4'-P energy: -23.975 tors. eta vs tors. theta energy: -52.916 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: 9 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -583.998474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.998474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.166863 (E_RNA) where: Base-Base interactions energy: -420.033 where: short stacking energy: -166.496 Base-Backbone interact. energy: -0.001 local terms energy: -164.133473 where: bonds (distance) C4'-P energy: -32.477 bonds (distance) P-C4' energy: -27.478 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -23.081 tors. eta vs tors. theta energy: -50.135 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: 407 Temperature: 1.000000 Total energy: -583.940081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.940081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.213922 (E_RNA) where: Base-Base interactions energy: -419.721 where: short stacking energy: -163.815 Base-Backbone interact. energy: -0.006 local terms energy: -164.486740 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -30.731 flat angles C4'-P-C4' energy: -33.697 flat angles P-C4'-P energy: -25.217 tors. eta vs tors. theta energy: -48.703 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -580.005820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.005820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.118077 (E_RNA) where: Base-Base interactions energy: -425.565 where: short stacking energy: -165.070 Base-Backbone interact. energy: -0.000 local terms energy: -154.552673 where: bonds (distance) C4'-P energy: -26.175 bonds (distance) P-C4' energy: -27.229 flat angles C4'-P-C4' energy: -26.099 flat angles P-C4'-P energy: -25.348 tors. eta vs tors. theta energy: -49.702 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: 1 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -570.503690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.503690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.219335 (E_RNA) where: Base-Base interactions energy: -417.427 where: short stacking energy: -164.466 Base-Backbone interact. energy: -0.001 local terms energy: -153.791397 where: bonds (distance) C4'-P energy: -23.607 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -33.707 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: -47.209 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -574.327473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.327473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.513085 (E_RNA) where: Base-Base interactions energy: -420.975 where: short stacking energy: -162.378 Base-Backbone interact. energy: -0.001 local terms energy: -153.537537 where: bonds (distance) C4'-P energy: -22.296 bonds (distance) P-C4' energy: -28.351 flat angles C4'-P-C4' energy: -29.184 flat angles P-C4'-P energy: -24.854 tors. eta vs tors. theta energy: -48.852 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: 5 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -556.742045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.742045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.503031 (E_RNA) where: Base-Base interactions energy: -413.810 where: short stacking energy: -156.228 Base-Backbone interact. energy: -0.003 local terms energy: -147.832951 where: bonds (distance) C4'-P energy: -21.874 bonds (distance) P-C4' energy: -26.802 flat angles C4'-P-C4' energy: -31.617 flat angles P-C4'-P energy: -19.907 tors. eta vs tors. theta energy: -47.633 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.142 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -515.391936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.391936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.844731 (E_RNA) where: Base-Base interactions energy: -378.590 where: short stacking energy: -144.598 Base-Backbone interact. energy: -0.889 local terms energy: -138.365038 where: bonds (distance) C4'-P energy: -30.444 bonds (distance) P-C4' energy: -22.055 flat angles C4'-P-C4' energy: -27.046 flat angles P-C4'-P energy: -15.761 tors. eta vs tors. theta energy: -43.058 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: 9, replica: 8 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -488.052555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.052555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.572537 (E_RNA) where: Base-Base interactions energy: -364.383 where: short stacking energy: -133.433 Base-Backbone interact. energy: -1.305 local terms energy: -125.885165 where: bonds (distance) C4'-P energy: -11.858 bonds (distance) P-C4' energy: -23.638 flat angles C4'-P-C4' energy: -29.400 flat angles P-C4'-P energy: -19.830 tors. eta vs tors. theta energy: -41.159 Dist. restrs. and SS energy: 3.520 (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: 7 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -467.201346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.201346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.596122 (E_RNA) where: Base-Base interactions energy: -349.056 where: short stacking energy: -124.875 Base-Backbone interact. energy: 1.045 local terms energy: -120.585787 where: bonds (distance) C4'-P energy: -23.072 bonds (distance) P-C4' energy: -19.933 flat angles C4'-P-C4' energy: -24.790 flat angles P-C4'-P energy: -15.529 tors. eta vs tors. theta energy: -37.262 Dist. restrs. and SS energy: 1.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -590.455218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.455218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.894359 (E_RNA) where: Base-Base interactions energy: -425.518 where: short stacking energy: -170.009 Base-Backbone interact. energy: -0.001 local terms energy: -165.374842 where: bonds (distance) C4'-P energy: -28.240 bonds (distance) P-C4' energy: -31.333 flat angles C4'-P-C4' energy: -28.466 flat angles P-C4'-P energy: -26.808 tors. eta vs tors. theta energy: -50.528 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -586.119478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.119478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.341246 (E_RNA) where: Base-Base interactions energy: -425.223 where: short stacking energy: -164.108 Base-Backbone interact. energy: -0.000 local terms energy: -161.117597 where: bonds (distance) C4'-P energy: -29.390 bonds (distance) P-C4' energy: -26.832 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -21.718 tors. eta vs tors. theta energy: -51.378 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -593.193904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.193904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.300393 (E_RNA) where: Base-Base interactions energy: -428.953 where: short stacking energy: -169.289 Base-Backbone interact. energy: -0.009 local terms energy: -164.337929 where: bonds (distance) C4'-P energy: -28.582 bonds (distance) P-C4' energy: -29.409 flat angles C4'-P-C4' energy: -33.690 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: -50.815 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: 3 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -583.753533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.753533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.950291 (E_RNA) where: Base-Base interactions energy: -421.845 where: short stacking energy: -163.726 Base-Backbone interact. energy: -0.001 local terms energy: -162.105100 where: bonds (distance) C4'-P energy: -27.372 bonds (distance) P-C4' energy: -26.384 flat angles C4'-P-C4' energy: -32.535 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: -51.201 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -560.911728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.911728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.222557 (E_RNA) where: Base-Base interactions energy: -418.680 where: short stacking energy: -157.962 Base-Backbone interact. energy: -0.020 local terms energy: -142.523244 where: bonds (distance) C4'-P energy: -23.075 bonds (distance) P-C4' energy: -22.808 flat angles C4'-P-C4' energy: -23.405 flat angles P-C4'-P energy: -24.283 tors. eta vs tors. theta energy: -48.951 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: 1 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -570.745697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.745697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.787718 (E_RNA) where: Base-Base interactions energy: -422.898 where: short stacking energy: -160.021 Base-Backbone interact. energy: -0.007 local terms energy: -148.332053 where: bonds (distance) C4'-P energy: -25.549 bonds (distance) P-C4' energy: -19.765 flat angles C4'-P-C4' energy: -32.670 flat angles P-C4'-P energy: -20.701 tors. eta vs tors. theta energy: -49.647 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.450 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -555.555285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.555285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.198649 (E_RNA) where: Base-Base interactions energy: -416.679 where: short stacking energy: -163.135 Base-Backbone interact. energy: -0.004 local terms energy: -141.242108 where: bonds (distance) C4'-P energy: -25.765 bonds (distance) P-C4' energy: -23.233 flat angles C4'-P-C4' energy: -26.673 flat angles P-C4'-P energy: -18.157 tors. eta vs tors. theta energy: -47.414 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.727 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -508.052541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.052541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.810752 (E_RNA) where: Base-Base interactions energy: -374.626 where: short stacking energy: -136.145 Base-Backbone interact. energy: -0.842 local terms energy: -133.342338 where: bonds (distance) C4'-P energy: -24.590 bonds (distance) P-C4' energy: -18.048 flat angles C4'-P-C4' energy: -30.088 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: -38.635 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -470.286518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.286518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.745124 (E_RNA) where: Base-Base interactions energy: -354.158 where: short stacking energy: -121.300 Base-Backbone interact. energy: 2.295 local terms energy: -118.882679 where: bonds (distance) C4'-P energy: -19.898 bonds (distance) P-C4' energy: -22.626 flat angles C4'-P-C4' energy: -26.903 flat angles P-C4'-P energy: -16.411 tors. eta vs tors. theta energy: -33.045 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: 8 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -491.142401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.142401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.499528 (E_RNA) where: Base-Base interactions energy: -364.876 where: short stacking energy: -132.537 Base-Backbone interact. energy: 0.923 local terms energy: -128.546148 where: bonds (distance) C4'-P energy: -20.869 bonds (distance) P-C4' energy: -23.039 flat angles C4'-P-C4' energy: -29.299 flat angles P-C4'-P energy: -17.851 tors. eta vs tors. theta energy: -37.489 Dist. restrs. and SS energy: 1.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -584.792741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.792741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.880948 (E_RNA) where: Base-Base interactions energy: -427.794 where: short stacking energy: -166.182 Base-Backbone interact. energy: -0.238 local terms energy: -156.848677 where: bonds (distance) C4'-P energy: -22.623 bonds (distance) P-C4' energy: -28.374 flat angles C4'-P-C4' energy: -33.270 flat angles P-C4'-P energy: -22.114 tors. eta vs tors. theta energy: -50.467 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -586.912120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.912120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.670931 (E_RNA) where: Base-Base interactions energy: -429.732 where: short stacking energy: -172.553 Base-Backbone interact. energy: -0.001 local terms energy: -157.937954 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -24.470 flat angles C4'-P-C4' energy: -30.915 flat angles P-C4'-P energy: -24.460 tors. eta vs tors. theta energy: -50.500 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -581.477534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.477534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.708837 (E_RNA) where: Base-Base interactions energy: -424.054 where: short stacking energy: -162.299 Base-Backbone interact. energy: -0.003 local terms energy: -157.651990 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -25.698 flat angles C4'-P-C4' energy: -30.244 flat angles P-C4'-P energy: -24.624 tors. eta vs tors. theta energy: -51.178 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -578.900862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.900862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.205137 (E_RNA) where: Base-Base interactions energy: -420.991 where: short stacking energy: -163.740 Base-Backbone interact. energy: -0.005 local terms energy: -158.209724 where: bonds (distance) C4'-P energy: -25.060 bonds (distance) P-C4' energy: -27.479 flat angles C4'-P-C4' energy: -34.330 flat angles P-C4'-P energy: -22.792 tors. eta vs tors. theta energy: -48.549 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -573.316880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.316880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.762857 (E_RNA) where: Base-Base interactions energy: -420.195 where: short stacking energy: -162.740 Base-Backbone interact. energy: -0.002 local terms energy: -153.565941 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -27.672 flat angles C4'-P-C4' energy: -30.731 flat angles P-C4'-P energy: -22.195 tors. eta vs tors. theta energy: -50.510 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -558.298531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.298531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.530548 (E_RNA) where: Base-Base interactions energy: -407.962 where: short stacking energy: -154.778 Base-Backbone interact. energy: -0.280 local terms energy: -151.462965 where: bonds (distance) C4'-P energy: -23.741 bonds (distance) P-C4' energy: -29.878 flat angles C4'-P-C4' energy: -26.616 flat angles P-C4'-P energy: -23.657 tors. eta vs tors. theta energy: -47.571 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.175 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -549.583658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.583658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.242121 (E_RNA) where: Base-Base interactions energy: -401.849 where: short stacking energy: -155.430 Base-Backbone interact. energy: -0.122 local terms energy: -151.649544 where: bonds (distance) C4'-P energy: -24.958 bonds (distance) P-C4' energy: -19.174 flat angles C4'-P-C4' energy: -35.619 flat angles P-C4'-P energy: -21.773 tors. eta vs tors. theta energy: -50.126 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.379 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -501.817069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.817069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.583025 (E_RNA) where: Base-Base interactions energy: -369.526 where: short stacking energy: -130.915 Base-Backbone interact. energy: 0.844 local terms energy: -135.901396 where: bonds (distance) C4'-P energy: -21.408 bonds (distance) P-C4' energy: -26.050 flat angles C4'-P-C4' energy: -27.025 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -37.630 Dist. restrs. and SS energy: 2.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -478.312479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.312479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.933253 (E_RNA) where: Base-Base interactions energy: -359.187 where: short stacking energy: -123.659 Base-Backbone interact. energy: -0.436 local terms energy: -119.309855 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -17.758 flat angles C4'-P-C4' energy: -18.147 flat angles P-C4'-P energy: -20.397 tors. eta vs tors. theta energy: -37.755 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: 10, replica: 8 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -484.296260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.296260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.124601 (E_RNA) where: Base-Base interactions energy: -350.781 where: short stacking energy: -132.965 Base-Backbone interact. energy: -0.166 local terms energy: -141.177437 where: bonds (distance) C4'-P energy: -27.879 bonds (distance) P-C4' energy: -23.681 flat angles C4'-P-C4' energy: -32.732 flat angles P-C4'-P energy: -18.303 tors. eta vs tors. theta energy: -38.582 Dist. restrs. and SS energy: 7.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -603.447921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.447921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.608684 (E_RNA) where: Base-Base interactions energy: -439.916 where: short stacking energy: -172.453 Base-Backbone interact. energy: -0.001 local terms energy: -163.691503 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -30.124 flat angles C4'-P-C4' energy: -31.450 flat angles P-C4'-P energy: -24.838 tors. eta vs tors. theta energy: -52.354 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: 9 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -588.914450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.914450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.538321 (E_RNA) where: Base-Base interactions energy: -427.825 where: short stacking energy: -166.774 Base-Backbone interact. energy: -0.165 local terms energy: -161.548186 where: bonds (distance) C4'-P energy: -30.177 bonds (distance) P-C4' energy: -26.162 flat angles C4'-P-C4' energy: -29.693 flat angles P-C4'-P energy: -25.907 tors. eta vs tors. theta energy: -49.610 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -580.766408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.766408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.935743 (E_RNA) where: Base-Base interactions energy: -427.496 where: short stacking energy: -167.172 Base-Backbone interact. energy: -0.002 local terms energy: -153.437675 where: bonds (distance) C4'-P energy: -27.072 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -51.159 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: 2 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -571.883251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.883251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.593874 (E_RNA) where: Base-Base interactions energy: -422.406 where: short stacking energy: -159.594 Base-Backbone interact. energy: -0.002 local terms energy: -150.185547 where: bonds (distance) C4'-P energy: -21.298 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -21.874 tors. eta vs tors. theta energy: -50.272 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -566.469055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.469055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.851045 (E_RNA) where: Base-Base interactions energy: -413.647 where: short stacking energy: -157.344 Base-Backbone interact. energy: -0.159 local terms energy: -153.045248 where: bonds (distance) C4'-P energy: -28.686 bonds (distance) P-C4' energy: -20.760 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -48.546 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: 3 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -567.440191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.440191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.709151 (E_RNA) where: Base-Base interactions energy: -411.580 where: short stacking energy: -161.587 Base-Backbone interact. energy: -0.125 local terms energy: -156.004149 where: bonds (distance) C4'-P energy: -27.447 bonds (distance) P-C4' energy: -26.595 flat angles C4'-P-C4' energy: -29.519 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -49.974 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -551.592581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.592581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.266680 (E_RNA) where: Base-Base interactions energy: -405.527 where: short stacking energy: -149.158 Base-Backbone interact. energy: -0.001 local terms energy: -147.536018 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -21.918 flat angles C4'-P-C4' energy: -32.563 flat angles P-C4'-P energy: -19.312 tors. eta vs tors. theta energy: -48.629 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.797 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -485.838068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.838068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.858608 (E_RNA) where: Base-Base interactions energy: -364.077 where: short stacking energy: -135.341 Base-Backbone interact. energy: 3.756 local terms energy: -129.537825 where: bonds (distance) C4'-P energy: -19.075 bonds (distance) P-C4' energy: -23.869 flat angles C4'-P-C4' energy: -30.930 flat angles P-C4'-P energy: -19.221 tors. eta vs tors. theta energy: -36.443 Dist. restrs. and SS energy: 4.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -484.194594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.194594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.255601 (E_RNA) where: Base-Base interactions energy: -366.625 where: short stacking energy: -129.048 Base-Backbone interact. energy: -0.013 local terms energy: -120.616945 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -22.006 flat angles C4'-P-C4' energy: -24.040 flat angles P-C4'-P energy: -13.797 tors. eta vs tors. theta energy: -39.089 Dist. restrs. and SS energy: 3.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -456.308241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.308241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.142612 (E_RNA) where: Base-Base interactions energy: -348.751 where: short stacking energy: -126.922 Base-Backbone interact. energy: 0.061 local terms energy: -112.452198 where: bonds (distance) C4'-P energy: -17.157 bonds (distance) P-C4' energy: -18.280 flat angles C4'-P-C4' energy: -25.462 flat angles P-C4'-P energy: -14.010 tors. eta vs tors. theta energy: -37.543 Dist. restrs. and SS energy: 4.834 (S_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: 411 Temperature: 0.900000 Total energy: -593.171752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.171752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.463396 (E_RNA) where: Base-Base interactions energy: -427.595 where: short stacking energy: -164.204 Base-Backbone interact. energy: -0.003 local terms energy: -165.865458 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -31.524 flat angles C4'-P-C4' energy: -33.708 flat angles P-C4'-P energy: -26.095 tors. eta vs tors. theta energy: -49.170 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: 9 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -579.056119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.056119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.393096 (E_RNA) where: Base-Base interactions energy: -424.840 where: short stacking energy: -165.556 Base-Backbone interact. energy: -0.006 local terms energy: -154.547115 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -21.544 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -24.488 tors. eta vs tors. theta energy: -52.030 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: 411 Temperature: 1.000000 Total energy: -571.250815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.250815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.395532 (E_RNA) where: Base-Base interactions energy: -421.557 where: short stacking energy: -160.054 Base-Backbone interact. energy: -0.004 local terms energy: -149.834612 where: bonds (distance) C4'-P energy: -23.704 bonds (distance) P-C4' energy: -24.536 flat angles C4'-P-C4' energy: -27.136 flat angles P-C4'-P energy: -22.398 tors. eta vs tors. theta energy: -52.061 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: 1 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -577.598659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.598659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.816350 (E_RNA) where: Base-Base interactions energy: -419.539 where: short stacking energy: -161.626 Base-Backbone interact. energy: -0.006 local terms energy: -158.371027 where: bonds (distance) C4'-P energy: -31.803 bonds (distance) P-C4' energy: -24.323 flat angles C4'-P-C4' energy: -29.428 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -49.166 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -567.700863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.700863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.875848 (E_RNA) where: Base-Base interactions energy: -414.412 where: short stacking energy: -158.093 Base-Backbone interact. energy: -0.011 local terms energy: -153.453488 where: bonds (distance) C4'-P energy: -21.453 bonds (distance) P-C4' energy: -23.796 flat angles C4'-P-C4' energy: -33.477 flat angles P-C4'-P energy: -24.301 tors. eta vs tors. theta energy: -50.425 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -558.779428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.779428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.161403 (E_RNA) where: Base-Base interactions energy: -410.416 where: short stacking energy: -161.131 Base-Backbone interact. energy: -0.005 local terms energy: -148.740882 where: bonds (distance) C4'-P energy: -25.898 bonds (distance) P-C4' energy: -28.857 flat angles C4'-P-C4' energy: -27.687 flat angles P-C4'-P energy: -18.167 tors. eta vs tors. theta energy: -48.132 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -566.207201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.207201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.326557 (E_RNA) where: Base-Base interactions energy: -414.820 where: short stacking energy: -154.279 Base-Backbone interact. energy: -0.001 local terms energy: -151.504786 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -27.514 flat angles C4'-P-C4' energy: -27.050 flat angles P-C4'-P energy: -22.908 tors. eta vs tors. theta energy: -47.769 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -489.305793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.305793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.655452 (E_RNA) where: Base-Base interactions energy: -366.935 where: short stacking energy: -141.398 Base-Backbone interact. energy: 0.257 local terms energy: -124.375226 where: bonds (distance) C4'-P energy: -19.860 bonds (distance) P-C4' energy: -24.056 flat angles C4'-P-C4' energy: -20.065 flat angles P-C4'-P energy: -17.434 tors. eta vs tors. theta energy: -42.960 Dist. restrs. and SS energy: 1.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -469.550352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.550352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.831679 (E_RNA) where: Base-Base interactions energy: -357.354 where: short stacking energy: -133.329 Base-Backbone interact. energy: 0.390 local terms energy: -114.867626 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -17.858 flat angles C4'-P-C4' energy: -22.669 flat angles P-C4'-P energy: -12.700 tors. eta vs tors. theta energy: -35.858 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: 10, replica: 7 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -463.051360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.051360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.491632 (E_RNA) where: Base-Base interactions energy: -344.350 where: short stacking energy: -121.090 Base-Backbone interact. energy: -0.514 local terms energy: -124.627607 where: bonds (distance) C4'-P energy: -19.464 bonds (distance) P-C4' energy: -24.571 flat angles C4'-P-C4' energy: -23.914 flat angles P-C4'-P energy: -19.212 tors. eta vs tors. theta energy: -37.467 Dist. restrs. and SS energy: 6.440 (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: 4 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -597.809614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.809614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.159055 (E_RNA) where: Base-Base interactions energy: -430.557 where: short stacking energy: -168.220 Base-Backbone interact. energy: -0.122 local terms energy: -167.480376 where: bonds (distance) C4'-P energy: -26.355 bonds (distance) P-C4' energy: -26.580 flat angles C4'-P-C4' energy: -35.466 flat angles P-C4'-P energy: -26.076 tors. eta vs tors. theta energy: -53.003 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -577.828171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.828171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.897047 (E_RNA) where: Base-Base interactions energy: -418.094 where: short stacking energy: -159.794 Base-Backbone interact. energy: -0.001 local terms energy: -159.802481 where: bonds (distance) C4'-P energy: -31.341 bonds (distance) P-C4' energy: -25.085 flat angles C4'-P-C4' energy: -29.570 flat angles P-C4'-P energy: -24.145 tors. eta vs tors. theta energy: -49.662 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -589.832138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.832138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.012313 (E_RNA) where: Base-Base interactions energy: -422.603 where: short stacking energy: -165.708 Base-Backbone interact. energy: -0.280 local terms energy: -167.130014 where: bonds (distance) C4'-P energy: -29.319 bonds (distance) P-C4' energy: -29.106 flat angles C4'-P-C4' energy: -33.502 flat angles P-C4'-P energy: -22.764 tors. eta vs tors. theta energy: -52.438 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -570.631039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.631039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.748422 (E_RNA) where: Base-Base interactions energy: -415.298 where: short stacking energy: -157.705 Base-Backbone interact. energy: -0.026 local terms energy: -155.424760 where: bonds (distance) C4'-P energy: -28.710 bonds (distance) P-C4' energy: -25.527 flat angles C4'-P-C4' energy: -29.415 flat angles P-C4'-P energy: -22.768 tors. eta vs tors. theta energy: -49.006 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -562.523133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.523133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.736978 (E_RNA) where: Base-Base interactions energy: -421.142 where: short stacking energy: -157.297 Base-Backbone interact. energy: -0.001 local terms energy: -141.789714 where: bonds (distance) C4'-P energy: -19.156 bonds (distance) P-C4' energy: -27.218 flat angles C4'-P-C4' energy: -27.701 flat angles P-C4'-P energy: -18.017 tors. eta vs tors. theta energy: -49.698 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -557.410833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.410833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.612154 (E_RNA) where: Base-Base interactions energy: -410.431 where: short stacking energy: -152.020 Base-Backbone interact. energy: -0.001 local terms energy: -147.180830 where: bonds (distance) C4'-P energy: -24.819 bonds (distance) P-C4' energy: -22.545 flat angles C4'-P-C4' energy: -30.426 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -47.706 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -563.079073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.079073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.721927 (E_RNA) where: Base-Base interactions energy: -409.559 where: short stacking energy: -156.848 Base-Backbone interact. energy: -0.001 local terms energy: -154.162273 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -28.295 flat angles C4'-P-C4' energy: -32.686 flat angles P-C4'-P energy: -17.551 tors. eta vs tors. theta energy: -49.367 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -480.554555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.554555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.118304 (E_RNA) where: Base-Base interactions energy: -367.293 where: short stacking energy: -132.817 Base-Backbone interact. energy: -2.087 local terms energy: -117.738274 where: bonds (distance) C4'-P energy: -18.933 bonds (distance) P-C4' energy: -20.909 flat angles C4'-P-C4' energy: -26.106 flat angles P-C4'-P energy: -14.605 tors. eta vs tors. theta energy: -37.186 Dist. restrs. and SS energy: 6.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -469.055166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.055166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.885511 (E_RNA) where: Base-Base interactions energy: -356.524 where: short stacking energy: -128.723 Base-Backbone interact. energy: 3.946 local terms energy: -118.307803 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -22.046 flat angles C4'-P-C4' energy: -23.933 flat angles P-C4'-P energy: -14.515 tors. eta vs tors. theta energy: -36.534 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: 10, replica: 7 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -464.608225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.608225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.008257 (E_RNA) where: Base-Base interactions energy: -350.147 where: short stacking energy: -124.052 Base-Backbone interact. energy: -0.738 local terms energy: -116.122541 where: bonds (distance) C4'-P energy: -23.587 bonds (distance) P-C4' energy: -21.522 flat angles C4'-P-C4' energy: -24.693 flat angles P-C4'-P energy: -10.502 tors. eta vs tors. theta energy: -35.819 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: 4 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -591.286548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.286548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.516216 (E_RNA) where: Base-Base interactions energy: -431.474 where: short stacking energy: -166.663 Base-Backbone interact. energy: -0.593 local terms energy: -159.449411 where: bonds (distance) C4'-P energy: -28.149 bonds (distance) P-C4' energy: -25.233 flat angles C4'-P-C4' energy: -28.512 flat angles P-C4'-P energy: -27.191 tors. eta vs tors. theta energy: -50.365 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: 9 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -582.887278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.887278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.194666 (E_RNA) where: Base-Base interactions energy: -420.906 where: short stacking energy: -164.129 Base-Backbone interact. energy: -0.016 local terms energy: -162.272754 where: bonds (distance) C4'-P energy: -31.612 bonds (distance) P-C4' energy: -30.862 flat angles C4'-P-C4' energy: -28.300 flat angles P-C4'-P energy: -24.935 tors. eta vs tors. theta energy: -46.563 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -585.453178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.453178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.680711 (E_RNA) where: Base-Base interactions energy: -423.793 where: short stacking energy: -162.531 Base-Backbone interact. energy: -0.002 local terms energy: -162.979701 where: bonds (distance) C4'-P energy: -30.204 bonds (distance) P-C4' energy: -28.084 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -51.680 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.093 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -569.372395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.372395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.627182 (E_RNA) where: Base-Base interactions energy: -411.185 where: short stacking energy: -154.508 Base-Backbone interact. energy: -0.010 local terms energy: -158.432088 where: bonds (distance) C4'-P energy: -27.601 bonds (distance) P-C4' energy: -26.973 flat angles C4'-P-C4' energy: -29.250 flat angles P-C4'-P energy: -25.324 tors. eta vs tors. theta energy: -49.285 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -564.505608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.505608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.058732 (E_RNA) where: Base-Base interactions energy: -414.550 where: short stacking energy: -161.941 Base-Backbone interact. energy: -0.015 local terms energy: -153.754150 where: bonds (distance) C4'-P energy: -29.989 bonds (distance) P-C4' energy: -22.315 flat angles C4'-P-C4' energy: -31.805 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: -48.415 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.261 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -552.436946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.436946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.196324 (E_RNA) where: Base-Base interactions energy: -404.743 where: short stacking energy: -158.445 Base-Backbone interact. energy: -0.006 local terms energy: -148.446712 where: bonds (distance) C4'-P energy: -21.126 bonds (distance) P-C4' energy: -26.690 flat angles C4'-P-C4' energy: -29.975 flat angles P-C4'-P energy: -22.189 tors. eta vs tors. theta energy: -48.468 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -546.290783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.290783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.295934 (E_RNA) where: Base-Base interactions energy: -398.545 where: short stacking energy: -151.279 Base-Backbone interact. energy: -0.004 local terms energy: -148.747414 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -29.913 flat angles C4'-P-C4' energy: -30.721 flat angles P-C4'-P energy: -16.388 tors. eta vs tors. theta energy: -48.965 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -490.655506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.655506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.551803 (E_RNA) where: Base-Base interactions energy: -369.431 where: short stacking energy: -129.651 Base-Backbone interact. energy: 3.945 local terms energy: -126.065557 where: bonds (distance) C4'-P energy: -24.167 bonds (distance) P-C4' energy: -23.677 flat angles C4'-P-C4' energy: -22.732 flat angles P-C4'-P energy: -18.078 tors. eta vs tors. theta energy: -37.412 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: 9, replica: 10 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -472.851611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.851611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.715977 (E_RNA) where: Base-Base interactions energy: -349.746 where: short stacking energy: -124.699 Base-Backbone interact. energy: -0.616 local terms energy: -123.354029 where: bonds (distance) C4'-P energy: -19.394 bonds (distance) P-C4' energy: -20.527 flat angles C4'-P-C4' energy: -27.722 flat angles P-C4'-P energy: -20.668 tors. eta vs tors. theta energy: -35.043 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -471.262105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.262105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.643112 (E_RNA) where: Base-Base interactions energy: -353.792 where: short stacking energy: -125.738 Base-Backbone interact. energy: 0.843 local terms energy: -121.694234 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -25.130 flat angles C4'-P-C4' energy: -23.704 flat angles P-C4'-P energy: -13.288 tors. eta vs tors. theta energy: -33.421 Dist. restrs. and SS energy: 3.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -596.646580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.646580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.781809 (E_RNA) where: Base-Base interactions energy: -432.255 where: short stacking energy: -169.622 Base-Backbone interact. energy: -0.251 local terms energy: -164.275861 where: bonds (distance) C4'-P energy: -28.639 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -34.311 flat angles P-C4'-P energy: -20.256 tors. eta vs tors. theta energy: -53.040 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: 4 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -593.868706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.868706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.021188 (E_RNA) where: Base-Base interactions energy: -420.734 where: short stacking energy: -166.107 Base-Backbone interact. energy: -0.001 local terms energy: -173.285710 where: bonds (distance) C4'-P energy: -29.199 bonds (distance) P-C4' energy: -31.279 flat angles C4'-P-C4' energy: -36.489 flat angles P-C4'-P energy: -25.814 tors. eta vs tors. theta energy: -50.505 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -584.540558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.540558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.875697 (E_RNA) where: Base-Base interactions energy: -423.065 where: short stacking energy: -166.734 Base-Backbone interact. energy: -0.003 local terms energy: -162.421108 where: bonds (distance) C4'-P energy: -25.350 bonds (distance) P-C4' energy: -31.414 flat angles C4'-P-C4' energy: -32.193 flat angles P-C4'-P energy: -22.654 tors. eta vs tors. theta energy: -50.811 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.613 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -582.668827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.668827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.822482 (E_RNA) where: Base-Base interactions energy: -429.624 where: short stacking energy: -159.581 Base-Backbone interact. energy: -0.396 local terms energy: -152.802726 where: bonds (distance) C4'-P energy: -21.792 bonds (distance) P-C4' energy: -24.403 flat angles C4'-P-C4' energy: -31.061 flat angles P-C4'-P energy: -24.520 tors. eta vs tors. theta energy: -51.027 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: 3 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -562.087545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.087545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.478427 (E_RNA) where: Base-Base interactions energy: -414.516 where: short stacking energy: -159.891 Base-Backbone interact. energy: -0.001 local terms energy: -147.961182 where: bonds (distance) C4'-P energy: -18.245 bonds (distance) P-C4' energy: -25.026 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -25.032 tors. eta vs tors. theta energy: -49.149 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -551.552894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.552894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.093758 (E_RNA) where: Base-Base interactions energy: -410.884 where: short stacking energy: -160.326 Base-Backbone interact. energy: -0.002 local terms energy: -144.927471 where: bonds (distance) C4'-P energy: -23.766 bonds (distance) P-C4' energy: -19.013 flat angles C4'-P-C4' energy: -29.638 flat angles P-C4'-P energy: -22.748 tors. eta vs tors. theta energy: -49.763 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.720 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -548.557971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.557971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.294170 (E_RNA) where: Base-Base interactions energy: -395.012 where: short stacking energy: -150.011 Base-Backbone interact. energy: -0.010 local terms energy: -154.272273 where: bonds (distance) C4'-P energy: -27.539 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -30.110 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -47.830 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -492.449945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.449945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.573335 (E_RNA) where: Base-Base interactions energy: -369.159 where: short stacking energy: -132.574 Base-Backbone interact. energy: 0.495 local terms energy: -125.910150 where: bonds (distance) C4'-P energy: -25.583 bonds (distance) P-C4' energy: -22.368 flat angles C4'-P-C4' energy: -28.418 flat angles P-C4'-P energy: -11.849 tors. eta vs tors. theta energy: -37.692 Dist. restrs. and SS energy: 2.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -475.636233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.636233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.886004 (E_RNA) where: Base-Base interactions energy: -350.847 where: short stacking energy: -128.827 Base-Backbone interact. energy: 1.803 local terms energy: -131.841748 where: bonds (distance) C4'-P energy: -21.814 bonds (distance) P-C4' energy: -30.685 flat angles C4'-P-C4' energy: -26.184 flat angles P-C4'-P energy: -16.422 tors. eta vs tors. theta energy: -36.737 Dist. restrs. and SS energy: 5.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -443.398524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.398524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.547504 (E_RNA) where: Base-Base interactions energy: -328.573 where: short stacking energy: -114.101 Base-Backbone interact. energy: -1.243 local terms energy: -117.731407 where: bonds (distance) C4'-P energy: -16.370 bonds (distance) P-C4' energy: -23.474 flat angles C4'-P-C4' energy: -29.945 flat angles P-C4'-P energy: -16.137 tors. eta vs tors. theta energy: -31.805 Dist. restrs. and SS energy: 4.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -589.371902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.371902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.478944 (E_RNA) where: Base-Base interactions energy: -415.625 where: short stacking energy: -156.743 Base-Backbone interact. energy: -0.578 local terms energy: -173.276127 where: bonds (distance) C4'-P energy: -30.536 bonds (distance) P-C4' energy: -32.602 flat angles C4'-P-C4' energy: -33.606 flat angles P-C4'-P energy: -25.298 tors. eta vs tors. theta energy: -51.235 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -590.839054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.839054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.080546 (E_RNA) where: Base-Base interactions energy: -425.984 where: short stacking energy: -167.798 Base-Backbone interact. energy: -0.591 local terms energy: -164.505426 where: bonds (distance) C4'-P energy: -29.422 bonds (distance) P-C4' energy: -24.965 flat angles C4'-P-C4' energy: -32.345 flat angles P-C4'-P energy: -26.681 tors. eta vs tors. theta energy: -51.093 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: 1 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -571.342121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.342121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.683452 (E_RNA) where: Base-Base interactions energy: -419.108 where: short stacking energy: -159.911 Base-Backbone interact. energy: -0.158 local terms energy: -155.798344 where: bonds (distance) C4'-P energy: -20.138 bonds (distance) P-C4' energy: -29.889 flat angles C4'-P-C4' energy: -32.263 flat angles P-C4'-P energy: -24.807 tors. eta vs tors. theta energy: -48.701 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.381 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -584.898526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.898526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.071028 (E_RNA) where: Base-Base interactions energy: -424.007 where: short stacking energy: -164.028 Base-Backbone interact. energy: -0.002 local terms energy: -161.061194 where: bonds (distance) C4'-P energy: -21.957 bonds (distance) P-C4' energy: -35.248 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -22.520 tors. eta vs tors. theta energy: -50.140 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -556.714410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.714410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.866125 (E_RNA) where: Base-Base interactions energy: -415.226 where: short stacking energy: -157.296 Base-Backbone interact. energy: -0.004 local terms energy: -141.635656 where: bonds (distance) C4'-P energy: -23.135 bonds (distance) P-C4' energy: -22.645 flat angles C4'-P-C4' energy: -27.106 flat angles P-C4'-P energy: -19.402 tors. eta vs tors. theta energy: -49.348 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -560.334262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.334262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.950517 (E_RNA) where: Base-Base interactions energy: -409.373 where: short stacking energy: -155.129 Base-Backbone interact. energy: -0.576 local terms energy: -151.001527 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -19.555 flat angles C4'-P-C4' energy: -30.123 flat angles P-C4'-P energy: -24.833 tors. eta vs tors. theta energy: -49.946 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: 7, replica: 5 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -554.335576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.335576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.920283 (E_RNA) where: Base-Base interactions energy: -410.437 where: short stacking energy: -158.015 Base-Backbone interact. energy: -0.004 local terms energy: -145.492937 where: bonds (distance) C4'-P energy: -16.739 bonds (distance) P-C4' energy: -24.683 flat angles C4'-P-C4' energy: -28.896 flat angles P-C4'-P energy: -23.575 tors. eta vs tors. theta energy: -51.600 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.013 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -490.333646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.333646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.873247 (E_RNA) where: Base-Base interactions energy: -362.085 where: short stacking energy: -129.592 Base-Backbone interact. energy: 1.492 local terms energy: -132.280061 where: bonds (distance) C4'-P energy: -19.966 bonds (distance) P-C4' energy: -24.175 flat angles C4'-P-C4' energy: -30.373 flat angles P-C4'-P energy: -17.855 tors. eta vs tors. theta energy: -39.911 Dist. restrs. and SS energy: 2.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -482.417856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.417856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.098174 (E_RNA) where: Base-Base interactions energy: -362.014 where: short stacking energy: -131.739 Base-Backbone interact. energy: 2.275 local terms energy: -126.358311 where: bonds (distance) C4'-P energy: -22.539 bonds (distance) P-C4' energy: -19.136 flat angles C4'-P-C4' energy: -24.120 flat angles P-C4'-P energy: -21.319 tors. eta vs tors. theta energy: -39.244 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: 10, replica: 7 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -444.116069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.116069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.626906 (E_RNA) where: Base-Base interactions energy: -343.381 where: short stacking energy: -119.043 Base-Backbone interact. energy: 0.790 local terms energy: -105.035603 where: bonds (distance) C4'-P energy: -19.694 bonds (distance) P-C4' energy: -24.215 flat angles C4'-P-C4' energy: -13.472 flat angles P-C4'-P energy: -15.868 tors. eta vs tors. theta energy: -31.788 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: 4 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -599.142972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.142972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.219052 (E_RNA) where: Base-Base interactions energy: -431.804 where: short stacking energy: -165.740 Base-Backbone interact. energy: -0.124 local terms energy: -167.290631 where: bonds (distance) C4'-P energy: -28.267 bonds (distance) P-C4' energy: -29.046 flat angles C4'-P-C4' energy: -34.064 flat angles P-C4'-P energy: -25.824 tors. eta vs tors. theta energy: -50.090 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -586.435437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.435437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.577522 (E_RNA) where: Base-Base interactions energy: -425.809 where: short stacking energy: -163.633 Base-Backbone interact. energy: -0.001 local terms energy: -160.767290 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -27.616 flat angles C4'-P-C4' energy: -31.079 flat angles P-C4'-P energy: -26.179 tors. eta vs tors. theta energy: -50.524 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -579.603580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.603580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.847776 (E_RNA) where: Base-Base interactions energy: -420.969 where: short stacking energy: -169.097 Base-Backbone interact. energy: -0.123 local terms energy: -158.755561 where: bonds (distance) C4'-P energy: -28.748 bonds (distance) P-C4' energy: -27.516 flat angles C4'-P-C4' energy: -31.854 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -49.174 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -578.925172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.925172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.300513 (E_RNA) where: Base-Base interactions energy: -422.756 where: short stacking energy: -162.632 Base-Backbone interact. energy: -0.005 local terms energy: -156.538808 where: bonds (distance) C4'-P energy: -26.287 bonds (distance) P-C4' energy: -21.921 flat angles C4'-P-C4' energy: -33.916 flat angles P-C4'-P energy: -23.019 tors. eta vs tors. theta energy: -51.396 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: 2 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -570.418702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.418702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.646269 (E_RNA) where: Base-Base interactions energy: -418.803 where: short stacking energy: -165.697 Base-Backbone interact. energy: -0.294 local terms energy: -151.549049 where: bonds (distance) C4'-P energy: -21.088 bonds (distance) P-C4' energy: -27.782 flat angles C4'-P-C4' energy: -31.041 flat angles P-C4'-P energy: -24.009 tors. eta vs tors. theta energy: -47.628 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: 3 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -554.571486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.571486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.644619 (E_RNA) where: Base-Base interactions energy: -415.358 where: short stacking energy: -155.180 Base-Backbone interact. energy: -0.293 local terms energy: -138.993454 where: bonds (distance) C4'-P energy: -15.320 bonds (distance) P-C4' energy: -22.986 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -46.981 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -541.613141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.613141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.052163 (E_RNA) where: Base-Base interactions energy: -407.058 where: short stacking energy: -156.916 Base-Backbone interact. energy: -0.040 local terms energy: -135.712154 where: bonds (distance) C4'-P energy: -19.966 bonds (distance) P-C4' energy: -25.804 flat angles C4'-P-C4' energy: -29.529 flat angles P-C4'-P energy: -12.861 tors. eta vs tors. theta energy: -47.553 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.758 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -496.911315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.911315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.733591 (E_RNA) where: Base-Base interactions energy: -367.813 where: short stacking energy: -131.096 Base-Backbone interact. energy: -1.352 local terms energy: -132.568576 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -18.994 flat angles C4'-P-C4' energy: -29.925 flat angles P-C4'-P energy: -18.933 tors. eta vs tors. theta energy: -38.638 Dist. restrs. and SS energy: 4.822 (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: 8 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -484.313973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.313973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.063818 (E_RNA) where: Base-Base interactions energy: -364.542 where: short stacking energy: -131.972 Base-Backbone interact. energy: -1.234 local terms energy: -126.287310 where: bonds (distance) C4'-P energy: -20.546 bonds (distance) P-C4' energy: -21.327 flat angles C4'-P-C4' energy: -27.606 flat angles P-C4'-P energy: -18.980 tors. eta vs tors. theta energy: -37.829 Dist. restrs. and SS energy: 7.750 (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: 7 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -438.671634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.671634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.237818 (E_RNA) where: Base-Base interactions energy: -319.461 where: short stacking energy: -116.349 Base-Backbone interact. energy: -0.096 local terms energy: -124.680367 where: bonds (distance) C4'-P energy: -27.471 bonds (distance) P-C4' energy: -16.723 flat angles C4'-P-C4' energy: -31.431 flat angles P-C4'-P energy: -15.137 tors. eta vs tors. theta energy: -33.918 Dist. restrs. and SS energy: 5.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -589.968419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.968419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.113111 (E_RNA) where: Base-Base interactions energy: -432.636 where: short stacking energy: -161.178 Base-Backbone interact. energy: -0.042 local terms energy: -157.878393 where: bonds (distance) C4'-P energy: -25.467 bonds (distance) P-C4' energy: -30.766 flat angles C4'-P-C4' energy: -29.957 flat angles P-C4'-P energy: -23.814 tors. eta vs tors. theta energy: -47.875 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.443 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -583.002594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.002594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.486834 (E_RNA) where: Base-Base interactions energy: -425.886 where: short stacking energy: -164.455 Base-Backbone interact. energy: -0.000 local terms energy: -157.600722 where: bonds (distance) C4'-P energy: -23.323 bonds (distance) P-C4' energy: -28.352 flat angles C4'-P-C4' energy: -32.416 flat angles P-C4'-P energy: -24.874 tors. eta vs tors. theta energy: -48.636 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: 3, replica: 9 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -579.901924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.901924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.123482 (E_RNA) where: Base-Base interactions energy: -425.204 where: short stacking energy: -164.080 Base-Backbone interact. energy: -0.001 local terms energy: -154.919293 where: bonds (distance) C4'-P energy: -26.896 bonds (distance) P-C4' energy: -26.305 flat angles C4'-P-C4' energy: -29.916 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -48.005 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -568.231852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.231852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.784907 (E_RNA) where: Base-Base interactions energy: -408.248 where: short stacking energy: -154.078 Base-Backbone interact. energy: -0.002 local terms energy: -160.534628 where: bonds (distance) C4'-P energy: -27.816 bonds (distance) P-C4' energy: -29.920 flat angles C4'-P-C4' energy: -33.333 flat angles P-C4'-P energy: -19.940 tors. eta vs tors. theta energy: -49.524 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: 6 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -580.263890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.263890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.477113 (E_RNA) where: Base-Base interactions energy: -424.046 where: short stacking energy: -164.605 Base-Backbone interact. energy: -0.001 local terms energy: -156.429649 where: bonds (distance) C4'-P energy: -25.262 bonds (distance) P-C4' energy: -23.572 flat angles C4'-P-C4' energy: -33.549 flat angles P-C4'-P energy: -24.132 tors. eta vs tors. theta energy: -49.915 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: 5 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -547.843747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.843747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.011099 (E_RNA) where: Base-Base interactions energy: -408.155 where: short stacking energy: -152.305 Base-Backbone interact. energy: -0.003 local terms energy: -139.853275 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -17.649 flat angles C4'-P-C4' energy: -30.419 flat angles P-C4'-P energy: -19.756 tors. eta vs tors. theta energy: -46.890 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: 7, replica: 3 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -549.028058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.028058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.448970 (E_RNA) where: Base-Base interactions energy: -412.619 where: short stacking energy: -162.149 Base-Backbone interact. energy: -0.003 local terms energy: -136.827017 where: bonds (distance) C4'-P energy: -19.455 bonds (distance) P-C4' energy: -24.483 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -14.030 tors. eta vs tors. theta energy: -47.713 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -479.799443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.799443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.622505 (E_RNA) where: Base-Base interactions energy: -350.499 where: short stacking energy: -125.189 Base-Backbone interact. energy: -1.269 local terms energy: -132.853910 where: bonds (distance) C4'-P energy: -22.517 bonds (distance) P-C4' energy: -23.756 flat angles C4'-P-C4' energy: -25.657 flat angles P-C4'-P energy: -20.336 tors. eta vs tors. theta energy: -40.588 Dist. restrs. and SS energy: 4.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -475.475451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.475451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.591542 (E_RNA) where: Base-Base interactions energy: -367.222 where: short stacking energy: -132.790 Base-Backbone interact. energy: 0.967 local terms energy: -112.336365 where: bonds (distance) C4'-P energy: -19.859 bonds (distance) P-C4' energy: -24.245 flat angles C4'-P-C4' energy: -20.782 flat angles P-C4'-P energy: -13.327 tors. eta vs tors. theta energy: -34.122 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: 10, replica: 7 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -444.868553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.868553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.089175 (E_RNA) where: Base-Base interactions energy: -338.070 where: short stacking energy: -129.513 Base-Backbone interact. energy: -0.461 local terms energy: -110.558148 where: bonds (distance) C4'-P energy: -18.775 bonds (distance) P-C4' energy: -12.400 flat angles C4'-P-C4' energy: -28.809 flat angles P-C4'-P energy: -18.360 tors. eta vs tors. theta energy: -32.213 Dist. restrs. and SS energy: 4.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -596.749527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.749527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.115237 (E_RNA) where: Base-Base interactions energy: -435.996 where: short stacking energy: -171.692 Base-Backbone interact. energy: -0.004 local terms energy: -161.115298 where: bonds (distance) C4'-P energy: -26.244 bonds (distance) P-C4' energy: -27.815 flat angles C4'-P-C4' energy: -32.513 flat angles P-C4'-P energy: -24.857 tors. eta vs tors. theta energy: -49.685 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -590.300229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.300229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.515250 (E_RNA) where: Base-Base interactions energy: -429.300 where: short stacking energy: -166.503 Base-Backbone interact. energy: -0.001 local terms energy: -161.214750 where: bonds (distance) C4'-P energy: -21.582 bonds (distance) P-C4' energy: -32.027 flat angles C4'-P-C4' energy: -32.439 flat angles P-C4'-P energy: -26.131 tors. eta vs tors. theta energy: -49.035 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: 3, replica: 9 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -583.643932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.643932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.008331 (E_RNA) where: Base-Base interactions energy: -423.415 where: short stacking energy: -164.267 Base-Backbone interact. energy: -0.280 local terms energy: -160.313419 where: bonds (distance) C4'-P energy: -26.321 bonds (distance) P-C4' energy: -27.536 flat angles C4'-P-C4' energy: -28.895 flat angles P-C4'-P energy: -28.414 tors. eta vs tors. theta energy: -49.147 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -576.241595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.241595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.911681 (E_RNA) where: Base-Base interactions energy: -419.889 where: short stacking energy: -166.582 Base-Backbone interact. energy: -0.280 local terms energy: -156.742891 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -26.709 flat angles C4'-P-C4' energy: -28.816 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -52.561 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: 5, replica: 5 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -568.242785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.242785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.300236 (E_RNA) where: Base-Base interactions energy: -425.031 where: short stacking energy: -161.072 Base-Backbone interact. energy: -0.004 local terms energy: -145.075444 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -21.707 flat angles C4'-P-C4' energy: -30.238 flat angles P-C4'-P energy: -20.741 tors. eta vs tors. theta energy: -47.571 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.811 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -572.665694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.665694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.970493 (E_RNA) where: Base-Base interactions energy: -406.824 where: short stacking energy: -157.094 Base-Backbone interact. energy: -0.165 local terms energy: -165.981635 where: bonds (distance) C4'-P energy: -30.814 bonds (distance) P-C4' energy: -30.370 flat angles C4'-P-C4' energy: -30.471 flat angles P-C4'-P energy: -22.778 tors. eta vs tors. theta energy: -51.549 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -499.743591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.743591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.287384 (E_RNA) where: Base-Base interactions energy: -371.431 where: short stacking energy: -135.973 Base-Backbone interact. energy: 1.241 local terms energy: -136.705193 where: bonds (distance) C4'-P energy: -19.959 bonds (distance) P-C4' energy: -30.011 flat angles C4'-P-C4' energy: -23.580 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -41.115 Dist. restrs. and SS energy: 1.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.608 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -550.228416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.228416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.898493 (E_RNA) where: Base-Base interactions energy: -409.109 where: short stacking energy: -156.155 Base-Backbone interact. energy: -0.002 local terms energy: -141.787336 where: bonds (distance) C4'-P energy: -24.555 bonds (distance) P-C4' energy: -22.653 flat angles C4'-P-C4' energy: -28.092 flat angles P-C4'-P energy: -17.393 tors. eta vs tors. theta energy: -49.095 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: 9, replica: 8 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -486.670888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.670888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.888650 (E_RNA) where: Base-Base interactions energy: -354.849 where: short stacking energy: -130.899 Base-Backbone interact. energy: -0.946 local terms energy: -134.093839 where: bonds (distance) C4'-P energy: -22.518 bonds (distance) P-C4' energy: -20.318 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -23.413 tors. eta vs tors. theta energy: -36.814 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: 10, replica: 7 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -458.246474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.246474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.467812 (E_RNA) where: Base-Base interactions energy: -330.722 where: short stacking energy: -123.422 Base-Backbone interact. energy: -0.485 local terms energy: -130.260513 where: bonds (distance) C4'-P energy: -24.093 bonds (distance) P-C4' energy: -23.888 flat angles C4'-P-C4' energy: -25.258 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: -35.866 Dist. restrs. and SS energy: 3.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -606.070449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.070449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.190147 (E_RNA) where: Base-Base interactions energy: -434.767 where: short stacking energy: -170.611 Base-Backbone interact. energy: -0.000 local terms energy: -171.423267 where: bonds (distance) C4'-P energy: -27.711 bonds (distance) P-C4' energy: -35.938 flat angles C4'-P-C4' energy: -31.664 flat angles P-C4'-P energy: -24.921 tors. eta vs tors. theta energy: -51.189 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -588.800099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.800099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.965957 (E_RNA) where: Base-Base interactions energy: -422.989 where: short stacking energy: -165.633 Base-Backbone interact. energy: -0.163 local terms energy: -165.813809 where: bonds (distance) C4'-P energy: -30.201 bonds (distance) P-C4' energy: -31.861 flat angles C4'-P-C4' energy: -26.292 flat angles P-C4'-P energy: -25.623 tors. eta vs tors. theta energy: -51.837 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -576.342906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.342906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.621448 (E_RNA) where: Base-Base interactions energy: -421.746 where: short stacking energy: -162.987 Base-Backbone interact. energy: -0.239 local terms energy: -154.636494 where: bonds (distance) C4'-P energy: -19.670 bonds (distance) P-C4' energy: -32.527 flat angles C4'-P-C4' energy: -29.419 flat angles P-C4'-P energy: -24.028 tors. eta vs tors. theta energy: -48.993 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -573.048605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.048605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.321772 (E_RNA) where: Base-Base interactions energy: -426.322 where: short stacking energy: -165.201 Base-Backbone interact. energy: -0.042 local terms energy: -150.117146 where: bonds (distance) C4'-P energy: -18.993 bonds (distance) P-C4' energy: -21.771 flat angles C4'-P-C4' energy: -34.593 flat angles P-C4'-P energy: -22.362 tors. eta vs tors. theta energy: -52.398 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.160 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -573.210375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.210375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.408111 (E_RNA) where: Base-Base interactions energy: -421.081 where: short stacking energy: -168.469 Base-Backbone interact. energy: -0.008 local terms energy: -152.318771 where: bonds (distance) C4'-P energy: -25.631 bonds (distance) P-C4' energy: -23.442 flat angles C4'-P-C4' energy: -32.804 flat angles P-C4'-P energy: -20.175 tors. eta vs tors. theta energy: -50.268 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: 6 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -563.953736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.953736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.517005 (E_RNA) where: Base-Base interactions energy: -411.240 where: short stacking energy: -156.051 Base-Backbone interact. energy: -0.002 local terms energy: -153.275152 where: bonds (distance) C4'-P energy: -26.961 bonds (distance) P-C4' energy: -26.291 flat angles C4'-P-C4' energy: -28.761 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -49.384 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -492.202724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.202724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.353252 (E_RNA) where: Base-Base interactions energy: -360.684 where: short stacking energy: -135.818 Base-Backbone interact. energy: -0.224 local terms energy: -134.420974 where: bonds (distance) C4'-P energy: -28.227 bonds (distance) P-C4' energy: -26.679 flat angles C4'-P-C4' energy: -23.976 flat angles P-C4'-P energy: -21.105 tors. eta vs tors. theta energy: -34.434 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.976 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -550.896943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.896943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.327149 (E_RNA) where: Base-Base interactions energy: -400.355 where: short stacking energy: -154.624 Base-Backbone interact. energy: -0.007 local terms energy: -150.965410 where: bonds (distance) C4'-P energy: -28.626 bonds (distance) P-C4' energy: -23.132 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -20.179 tors. eta vs tors. theta energy: -49.453 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -491.013008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.013008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.670862 (E_RNA) where: Base-Base interactions energy: -367.271 where: short stacking energy: -136.144 Base-Backbone interact. energy: 0.117 local terms energy: -128.516646 where: bonds (distance) C4'-P energy: -26.316 bonds (distance) P-C4' energy: -20.550 flat angles C4'-P-C4' energy: -27.413 flat angles P-C4'-P energy: -13.224 tors. eta vs tors. theta energy: -41.014 Dist. restrs. and SS energy: 4.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -450.532245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.532245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.570894 (E_RNA) where: Base-Base interactions energy: -331.970 where: short stacking energy: -120.225 Base-Backbone interact. energy: -0.275 local terms energy: -124.326450 where: bonds (distance) C4'-P energy: -21.768 bonds (distance) P-C4' energy: -26.119 flat angles C4'-P-C4' energy: -25.639 flat angles P-C4'-P energy: -15.511 tors. eta vs tors. theta energy: -35.290 Dist. restrs. and SS energy: 6.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -595.832842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.832842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.146782 (E_RNA) where: Base-Base interactions energy: -427.113 where: short stacking energy: -163.913 Base-Backbone interact. energy: -0.368 local terms energy: -168.665844 where: bonds (distance) C4'-P energy: -27.002 bonds (distance) P-C4' energy: -33.783 flat angles C4'-P-C4' energy: -33.344 flat angles P-C4'-P energy: -23.566 tors. eta vs tors. theta energy: -50.970 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -596.058893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.058893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.179027 (E_RNA) where: Base-Base interactions energy: -439.837 where: short stacking energy: -167.732 Base-Backbone interact. energy: -0.000 local terms energy: -156.341927 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -25.998 flat angles C4'-P-C4' energy: -33.084 flat angles P-C4'-P energy: -26.433 tors. eta vs tors. theta energy: -48.198 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -577.722053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.722053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.979002 (E_RNA) where: Base-Base interactions energy: -418.129 where: short stacking energy: -156.300 Base-Backbone interact. energy: -0.052 local terms energy: -159.798241 where: bonds (distance) C4'-P energy: -29.041 bonds (distance) P-C4' energy: -25.981 flat angles C4'-P-C4' energy: -33.865 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -49.045 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -567.901855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.901855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.038448 (E_RNA) where: Base-Base interactions energy: -424.257 where: short stacking energy: -162.550 Base-Backbone interact. energy: -0.007 local terms energy: -143.774300 where: bonds (distance) C4'-P energy: -20.728 bonds (distance) P-C4' energy: -21.402 flat angles C4'-P-C4' energy: -32.856 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -45.734 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: 420 Temperature: 1.100000 Total energy: -575.623025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.623025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.004882 (E_RNA) where: Base-Base interactions energy: -410.258 where: short stacking energy: -155.049 Base-Backbone interact. energy: -0.002 local terms energy: -165.745067 where: bonds (distance) C4'-P energy: -24.233 bonds (distance) P-C4' energy: -31.313 flat angles C4'-P-C4' energy: -34.334 flat angles P-C4'-P energy: -25.591 tors. eta vs tors. theta energy: -50.274 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -557.246215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.246215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.535575 (E_RNA) where: Base-Base interactions energy: -406.811 where: short stacking energy: -153.423 Base-Backbone interact. energy: -0.001 local terms energy: -150.723642 where: bonds (distance) C4'-P energy: -22.812 bonds (distance) P-C4' energy: -22.604 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -25.078 tors. eta vs tors. theta energy: -48.735 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: 3 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -553.654926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.654926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.772314 (E_RNA) where: Base-Base interactions energy: -409.125 where: short stacking energy: -155.625 Base-Backbone interact. energy: -0.004 local terms energy: -144.643295 where: bonds (distance) C4'-P energy: -24.822 bonds (distance) P-C4' energy: -23.802 flat angles C4'-P-C4' energy: -22.229 flat angles P-C4'-P energy: -25.095 tors. eta vs tors. theta energy: -48.695 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -493.132426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.132426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.517966 (E_RNA) where: Base-Base interactions energy: -375.040 where: short stacking energy: -141.138 Base-Backbone interact. energy: -0.752 local terms energy: -120.189635 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -13.868 flat angles C4'-P-C4' energy: -25.091 flat angles P-C4'-P energy: -19.121 tors. eta vs tors. theta energy: -36.140 Dist. restrs. and SS energy: 2.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -462.640666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.640666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.377670 (E_RNA) where: Base-Base interactions energy: -357.491 where: short stacking energy: -128.489 Base-Backbone interact. energy: 3.583 local terms energy: -110.469971 where: bonds (distance) C4'-P energy: -18.882 bonds (distance) P-C4' energy: -18.990 flat angles C4'-P-C4' energy: -25.581 flat angles P-C4'-P energy: -9.588 tors. eta vs tors. theta energy: -37.430 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: 10, replica: 8 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -457.547048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.547048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.056480 (E_RNA) where: Base-Base interactions energy: -343.675 where: short stacking energy: -128.467 Base-Backbone interact. energy: 3.210 local terms energy: -125.590932 where: bonds (distance) C4'-P energy: -29.486 bonds (distance) P-C4' energy: -16.628 flat angles C4'-P-C4' energy: -25.562 flat angles P-C4'-P energy: -16.306 tors. eta vs tors. theta energy: -37.609 Dist. restrs. and SS energy: 8.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -593.194333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.194333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.602453 (E_RNA) where: Base-Base interactions energy: -430.847 where: short stacking energy: -167.097 Base-Backbone interact. energy: -0.003 local terms energy: -162.752752 where: bonds (distance) C4'-P energy: -27.414 bonds (distance) P-C4' energy: -27.883 flat angles C4'-P-C4' energy: -33.738 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -50.448 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -588.634857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.634857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.958741 (E_RNA) where: Base-Base interactions energy: -426.682 where: short stacking energy: -167.191 Base-Backbone interact. energy: -0.001 local terms energy: -162.275472 where: bonds (distance) C4'-P energy: -24.582 bonds (distance) P-C4' energy: -30.705 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -24.916 tors. eta vs tors. theta energy: -50.257 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -583.778341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.778341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.039258 (E_RNA) where: Base-Base interactions energy: -423.733 where: short stacking energy: -162.998 Base-Backbone interact. energy: -0.282 local terms energy: -160.023623 where: bonds (distance) C4'-P energy: -27.151 bonds (distance) P-C4' energy: -26.177 flat angles C4'-P-C4' energy: -32.438 flat angles P-C4'-P energy: -22.892 tors. eta vs tors. theta energy: -51.366 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -578.535454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.535454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.715223 (E_RNA) where: Base-Base interactions energy: -410.817 where: short stacking energy: -156.484 Base-Backbone interact. energy: -0.122 local terms energy: -167.776694 where: bonds (distance) C4'-P energy: -26.726 bonds (distance) P-C4' energy: -31.582 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -25.953 tors. eta vs tors. theta energy: -52.537 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -539.827613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.827613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.264269 (E_RNA) where: Base-Base interactions energy: -393.537 where: short stacking energy: -149.336 Base-Backbone interact. energy: -0.213 local terms energy: -146.514214 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -23.484 flat angles C4'-P-C4' energy: -28.888 flat angles P-C4'-P energy: -23.867 tors. eta vs tors. theta energy: -45.221 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -557.073917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.073917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.391078 (E_RNA) where: Base-Base interactions energy: -409.960 where: short stacking energy: -154.540 Base-Backbone interact. energy: -0.002 local terms energy: -147.428756 where: bonds (distance) C4'-P energy: -19.171 bonds (distance) P-C4' energy: -26.729 flat angles C4'-P-C4' energy: -27.167 flat angles P-C4'-P energy: -25.298 tors. eta vs tors. theta energy: -49.063 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -558.534110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.534110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.267358 (E_RNA) where: Base-Base interactions energy: -411.955 where: short stacking energy: -159.657 Base-Backbone interact. energy: -0.241 local terms energy: -147.071279 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -21.928 flat angles C4'-P-C4' energy: -33.893 flat angles P-C4'-P energy: -16.231 tors. eta vs tors. theta energy: -50.474 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: 8, replica: 7 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -480.674677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.674677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.977453 (E_RNA) where: Base-Base interactions energy: -353.860 where: short stacking energy: -132.735 Base-Backbone interact. energy: 3.307 local terms energy: -133.425058 where: bonds (distance) C4'-P energy: -25.015 bonds (distance) P-C4' energy: -26.296 flat angles C4'-P-C4' energy: -29.318 flat angles P-C4'-P energy: -16.171 tors. eta vs tors. theta energy: -36.626 Dist. restrs. and SS energy: 3.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -496.313449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.313449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.854208 (E_RNA) where: Base-Base interactions energy: -359.253 where: short stacking energy: -132.788 Base-Backbone interact. energy: 1.895 local terms energy: -139.533346 where: bonds (distance) C4'-P energy: -30.018 bonds (distance) P-C4' energy: -20.541 flat angles C4'-P-C4' energy: -25.227 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: -40.140 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -442.913773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.913773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.894687 (E_RNA) where: Base-Base interactions energy: -321.534 where: short stacking energy: -119.152 Base-Backbone interact. energy: 0.332 local terms energy: -127.692530 where: bonds (distance) C4'-P energy: -29.119 bonds (distance) P-C4' energy: -18.131 flat angles C4'-P-C4' energy: -27.159 flat angles P-C4'-P energy: -18.040 tors. eta vs tors. theta energy: -35.244 Dist. restrs. and SS energy: 5.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -595.013402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.013402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.130644 (E_RNA) where: Base-Base interactions energy: -430.537 where: short stacking energy: -168.684 Base-Backbone interact. energy: -0.124 local terms energy: -164.540700 where: bonds (distance) C4'-P energy: -28.555 bonds (distance) P-C4' energy: -30.991 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -22.907 tors. eta vs tors. theta energy: -50.663 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -589.263529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.263529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.565928 (E_RNA) where: Base-Base interactions energy: -429.353 where: short stacking energy: -166.076 Base-Backbone interact. energy: -0.001 local terms energy: -160.211961 where: bonds (distance) C4'-P energy: -21.634 bonds (distance) P-C4' energy: -30.480 flat angles C4'-P-C4' energy: -32.600 flat angles P-C4'-P energy: -26.375 tors. eta vs tors. theta energy: -49.123 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: 2 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -584.488966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.488966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.026488 (E_RNA) where: Base-Base interactions energy: -416.551 where: short stacking energy: -161.744 Base-Backbone interact. energy: -0.001 local terms energy: -168.474508 where: bonds (distance) C4'-P energy: -29.481 bonds (distance) P-C4' energy: -30.901 flat angles C4'-P-C4' energy: -33.476 flat angles P-C4'-P energy: -24.891 tors. eta vs tors. theta energy: -49.726 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -575.563148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.563148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.802063 (E_RNA) where: Base-Base interactions energy: -416.010 where: short stacking energy: -165.354 Base-Backbone interact. energy: -0.001 local terms energy: -159.790988 where: bonds (distance) C4'-P energy: -29.637 bonds (distance) P-C4' energy: -23.415 flat angles C4'-P-C4' energy: -29.850 flat angles P-C4'-P energy: -26.255 tors. eta vs tors. theta energy: -50.634 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -571.789286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.789286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.921963 (E_RNA) where: Base-Base interactions energy: -427.766 where: short stacking energy: -163.378 Base-Backbone interact. energy: -0.002 local terms energy: -144.154782 where: bonds (distance) C4'-P energy: -22.743 bonds (distance) P-C4' energy: -21.954 flat angles C4'-P-C4' energy: -28.216 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -49.860 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: 4 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -542.188266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.188266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.654844 (E_RNA) where: Base-Base interactions energy: -412.857 where: short stacking energy: -159.194 Base-Backbone interact. energy: 0.416 local terms energy: -130.214127 where: bonds (distance) C4'-P energy: -11.713 bonds (distance) P-C4' energy: -23.783 flat angles C4'-P-C4' energy: -24.681 flat angles P-C4'-P energy: -20.540 tors. eta vs tors. theta energy: -49.496 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -573.148327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.148327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.343690 (E_RNA) where: Base-Base interactions energy: -419.304 where: short stacking energy: -162.662 Base-Backbone interact. energy: -0.004 local terms energy: -154.035043 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -28.888 flat angles C4'-P-C4' energy: -32.067 flat angles P-C4'-P energy: -17.660 tors. eta vs tors. theta energy: -49.268 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -482.927579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.927579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.887057 (E_RNA) where: Base-Base interactions energy: -364.005 where: short stacking energy: -136.451 Base-Backbone interact. energy: 2.097 local terms energy: -122.978287 where: bonds (distance) C4'-P energy: -14.713 bonds (distance) P-C4' energy: -22.643 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -15.403 tors. eta vs tors. theta energy: -39.640 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: 9, replica: 10 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -489.111479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.111479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.286200 (E_RNA) where: Base-Base interactions energy: -359.668 where: short stacking energy: -129.849 Base-Backbone interact. energy: -0.879 local terms energy: -129.738984 where: bonds (distance) C4'-P energy: -21.856 bonds (distance) P-C4' energy: -29.465 flat angles C4'-P-C4' energy: -24.372 flat angles P-C4'-P energy: -13.967 tors. eta vs tors. theta energy: -40.080 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: 10, replica: 8 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -437.950183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.950183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.976468 (E_RNA) where: Base-Base interactions energy: -333.332 where: short stacking energy: -121.125 Base-Backbone interact. energy: -0.245 local terms energy: -110.400282 where: bonds (distance) C4'-P energy: -13.395 bonds (distance) P-C4' energy: -20.254 flat angles C4'-P-C4' energy: -27.558 flat angles P-C4'-P energy: -18.906 tors. eta vs tors. theta energy: -30.286 Dist. restrs. and SS energy: 6.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -589.924075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.924075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.242335 (E_RNA) where: Base-Base interactions energy: -439.457 where: short stacking energy: -169.359 Base-Backbone interact. energy: -0.007 local terms energy: -150.778784 where: bonds (distance) C4'-P energy: -28.047 bonds (distance) P-C4' energy: -27.913 flat angles C4'-P-C4' energy: -25.551 flat angles P-C4'-P energy: -21.092 tors. eta vs tors. theta energy: -48.176 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: 2 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -581.434679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.434679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.634295 (E_RNA) where: Base-Base interactions energy: -430.479 where: short stacking energy: -165.578 Base-Backbone interact. energy: -0.004 local terms energy: -151.151509 where: bonds (distance) C4'-P energy: -22.116 bonds (distance) P-C4' energy: -24.822 flat angles C4'-P-C4' energy: -32.666 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -48.830 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -585.496346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.496346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.654528 (E_RNA) where: Base-Base interactions energy: -434.617 where: short stacking energy: -169.642 Base-Backbone interact. energy: -0.125 local terms energy: -150.913089 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -23.907 flat angles C4'-P-C4' energy: -29.174 flat angles P-C4'-P energy: -20.545 tors. eta vs tors. theta energy: -48.766 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -570.121731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.121731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.384183 (E_RNA) where: Base-Base interactions energy: -416.623 where: short stacking energy: -163.430 Base-Backbone interact. energy: -0.002 local terms energy: -153.759019 where: bonds (distance) C4'-P energy: -27.849 bonds (distance) P-C4' energy: -27.332 flat angles C4'-P-C4' energy: -27.519 flat angles P-C4'-P energy: -22.962 tors. eta vs tors. theta energy: -48.096 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: 9 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -571.964931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.964931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.473717 (E_RNA) where: Base-Base interactions energy: -419.842 where: short stacking energy: -158.478 Base-Backbone interact. energy: -0.004 local terms energy: -152.628557 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -29.362 flat angles C4'-P-C4' energy: -29.415 flat angles P-C4'-P energy: -18.983 tors. eta vs tors. theta energy: -49.833 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -564.145192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.145192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.800416 (E_RNA) where: Base-Base interactions energy: -408.581 where: short stacking energy: -158.543 Base-Backbone interact. energy: -0.293 local terms energy: -155.927293 where: bonds (distance) C4'-P energy: -24.837 bonds (distance) P-C4' energy: -25.915 flat angles C4'-P-C4' energy: -31.706 flat angles P-C4'-P energy: -22.577 tors. eta vs tors. theta energy: -50.892 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -519.057732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.057732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.443165 (E_RNA) where: Base-Base interactions energy: -384.766 where: short stacking energy: -139.804 Base-Backbone interact. energy: -0.014 local terms energy: -134.662878 where: bonds (distance) C4'-P energy: -20.329 bonds (distance) P-C4' energy: -24.259 flat angles C4'-P-C4' energy: -26.935 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: -40.924 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -493.936914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.936914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.299388 (E_RNA) where: Base-Base interactions energy: -360.597 where: short stacking energy: -129.446 Base-Backbone interact. energy: -1.480 local terms energy: -136.222222 where: bonds (distance) C4'-P energy: -20.401 bonds (distance) P-C4' energy: -33.268 flat angles C4'-P-C4' energy: -25.147 flat angles P-C4'-P energy: -22.016 tors. eta vs tors. theta energy: -35.390 Dist. restrs. and SS energy: 4.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -487.450992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.450992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.592314 (E_RNA) where: Base-Base interactions energy: -375.699 where: short stacking energy: -138.394 Base-Backbone interact. energy: 5.057 local terms energy: -121.949661 where: bonds (distance) C4'-P energy: -20.197 bonds (distance) P-C4' energy: -19.532 flat angles C4'-P-C4' energy: -23.152 flat angles P-C4'-P energy: -20.702 tors. eta vs tors. theta energy: -38.367 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: 10, replica: 8 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -452.485112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.485112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.766422 (E_RNA) where: Base-Base interactions energy: -353.760 where: short stacking energy: -113.342 Base-Backbone interact. energy: 5.047 local terms energy: -106.053348 where: bonds (distance) C4'-P energy: -17.383 bonds (distance) P-C4' energy: -24.023 flat angles C4'-P-C4' energy: -17.885 flat angles P-C4'-P energy: -16.154 tors. eta vs tors. theta energy: -30.608 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: 1, replica: 2 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -594.684127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.684127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.280512 (E_RNA) where: Base-Base interactions energy: -425.280 where: short stacking energy: -164.407 Base-Backbone interact. energy: -0.001 local terms energy: -170.044605 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -31.013 flat angles C4'-P-C4' energy: -34.547 flat angles P-C4'-P energy: -28.776 tors. eta vs tors. theta energy: -50.506 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -584.978461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.978461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.080036 (E_RNA) where: Base-Base interactions energy: -428.073 where: short stacking energy: -160.453 Base-Backbone interact. energy: -0.280 local terms energy: -156.727181 where: bonds (distance) C4'-P energy: -27.298 bonds (distance) P-C4' energy: -30.148 flat angles C4'-P-C4' energy: -29.135 flat angles P-C4'-P energy: -20.010 tors. eta vs tors. theta energy: -50.136 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: 3 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -579.990481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.990481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.297308 (E_RNA) where: Base-Base interactions energy: -413.889 where: short stacking energy: -155.878 Base-Backbone interact. energy: -0.610 local terms energy: -165.798016 where: bonds (distance) C4'-P energy: -30.941 bonds (distance) P-C4' energy: -26.640 flat angles C4'-P-C4' energy: -32.401 flat angles P-C4'-P energy: -26.507 tors. eta vs tors. theta energy: -49.309 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: 1 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -571.833315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.833315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.362846 (E_RNA) where: Base-Base interactions energy: -420.291 where: short stacking energy: -163.321 Base-Backbone interact. energy: -0.011 local terms energy: -152.060930 where: bonds (distance) C4'-P energy: -24.614 bonds (distance) P-C4' energy: -25.665 flat angles C4'-P-C4' energy: -29.136 flat angles P-C4'-P energy: -24.067 tors. eta vs tors. theta energy: -48.579 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: 5, replica: 6 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -560.768203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.768203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.358370 (E_RNA) where: Base-Base interactions energy: -410.845 where: short stacking energy: -156.112 Base-Backbone interact. energy: -0.222 local terms energy: -150.291925 where: bonds (distance) C4'-P energy: -24.813 bonds (distance) P-C4' energy: -28.790 flat angles C4'-P-C4' energy: -26.641 flat angles P-C4'-P energy: -22.321 tors. eta vs tors. theta energy: -47.727 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -562.267510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.267510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.517482 (E_RNA) where: Base-Base interactions energy: -421.729 where: short stacking energy: -166.461 Base-Backbone interact. energy: -0.004 local terms energy: -140.784515 where: bonds (distance) C4'-P energy: -20.915 bonds (distance) P-C4' energy: -24.633 flat angles C4'-P-C4' energy: -25.953 flat angles P-C4'-P energy: -19.991 tors. eta vs tors. theta energy: -49.292 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -523.278332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.278332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.346072 (E_RNA) where: Base-Base interactions energy: -384.705 where: short stacking energy: -145.980 Base-Backbone interact. energy: -0.025 local terms energy: -138.616015 where: bonds (distance) C4'-P energy: -15.916 bonds (distance) P-C4' energy: -26.729 flat angles C4'-P-C4' energy: -30.280 flat angles P-C4'-P energy: -18.196 tors. eta vs tors. theta energy: -47.494 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: 7 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -492.991821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.991821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.822057 (E_RNA) where: Base-Base interactions energy: -369.248 where: short stacking energy: -133.346 Base-Backbone interact. energy: 1.573 local terms energy: -128.146827 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -18.293 flat angles C4'-P-C4' energy: -26.728 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -37.516 Dist. restrs. and SS energy: 2.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -489.824995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.824995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.285281 (E_RNA) where: Base-Base interactions energy: -374.558 where: short stacking energy: -140.619 Base-Backbone interact. energy: 2.366 local terms energy: -121.092724 where: bonds (distance) C4'-P energy: -18.609 bonds (distance) P-C4' energy: -21.044 flat angles C4'-P-C4' energy: -29.331 flat angles P-C4'-P energy: -17.665 tors. eta vs tors. theta energy: -34.443 Dist. restrs. and SS energy: 3.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -426.078380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.078380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.669627 (E_RNA) where: Base-Base interactions energy: -310.852 where: short stacking energy: -110.182 Base-Backbone interact. energy: 1.185 local terms energy: -124.003058 where: bonds (distance) C4'-P energy: -16.482 bonds (distance) P-C4' energy: -29.205 flat angles C4'-P-C4' energy: -25.390 flat angles P-C4'-P energy: -20.779 tors. eta vs tors. theta energy: -32.147 Dist. restrs. and SS energy: 7.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -594.050835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.050835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.652936 (E_RNA) where: Base-Base interactions energy: -435.200 where: short stacking energy: -171.903 Base-Backbone interact. energy: -0.000 local terms energy: -159.904302 where: bonds (distance) C4'-P energy: -26.571 bonds (distance) P-C4' energy: -24.745 flat angles C4'-P-C4' energy: -31.638 flat angles P-C4'-P energy: -27.389 tors. eta vs tors. theta energy: -49.562 Dist. restrs. and SS energy: 0.602 (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: 3 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -594.823146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.823146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.259245 (E_RNA) where: Base-Base interactions energy: -427.558 where: short stacking energy: -167.686 Base-Backbone interact. energy: -0.002 local terms energy: -167.699619 where: bonds (distance) C4'-P energy: -30.108 bonds (distance) P-C4' energy: -29.121 flat angles C4'-P-C4' energy: -32.960 flat angles P-C4'-P energy: -24.083 tors. eta vs tors. theta energy: -51.427 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: 5 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -589.481751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.481751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.787739 (E_RNA) where: Base-Base interactions energy: -421.249 where: short stacking energy: -160.413 Base-Backbone interact. energy: -0.305 local terms energy: -168.233810 where: bonds (distance) C4'-P energy: -26.702 bonds (distance) P-C4' energy: -32.076 flat angles C4'-P-C4' energy: -35.392 flat angles P-C4'-P energy: -21.225 tors. eta vs tors. theta energy: -52.839 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: 6 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -580.390522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.390522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.490604 (E_RNA) where: Base-Base interactions energy: -417.423 where: short stacking energy: -155.877 Base-Backbone interact. energy: -0.000 local terms energy: -163.470373 where: bonds (distance) C4'-P energy: -26.045 bonds (distance) P-C4' energy: -27.250 flat angles C4'-P-C4' energy: -33.983 flat angles P-C4'-P energy: -27.564 tors. eta vs tors. theta energy: -48.628 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.403 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -576.564138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.564138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.946608 (E_RNA) where: Base-Base interactions energy: -420.105 where: short stacking energy: -162.476 Base-Backbone interact. energy: -0.002 local terms energy: -156.839508 where: bonds (distance) C4'-P energy: -18.700 bonds (distance) P-C4' energy: -28.695 flat angles C4'-P-C4' energy: -32.991 flat angles P-C4'-P energy: -26.814 tors. eta vs tors. theta energy: -49.640 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: 4 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -533.239991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.239991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.464769 (E_RNA) where: Base-Base interactions energy: -399.572 where: short stacking energy: -148.053 Base-Backbone interact. energy: -0.014 local terms energy: -133.878079 where: bonds (distance) C4'-P energy: -22.722 bonds (distance) P-C4' energy: -27.316 flat angles C4'-P-C4' energy: -27.916 flat angles P-C4'-P energy: -14.183 tors. eta vs tors. theta energy: -41.742 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: 9 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -554.029177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.029177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.434173 (E_RNA) where: Base-Base interactions energy: -420.956 where: short stacking energy: -163.790 Base-Backbone interact. energy: -0.026 local terms energy: -133.451409 where: bonds (distance) C4'-P energy: -17.725 bonds (distance) P-C4' energy: -23.880 flat angles C4'-P-C4' energy: -27.397 flat angles P-C4'-P energy: -16.377 tors. eta vs tors. theta energy: -48.073 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -489.067964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.067964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.527070 (E_RNA) where: Base-Base interactions energy: -359.763 where: short stacking energy: -132.899 Base-Backbone interact. energy: -1.076 local terms energy: -133.688088 where: bonds (distance) C4'-P energy: -27.289 bonds (distance) P-C4' energy: -23.300 flat angles C4'-P-C4' energy: -26.810 flat angles P-C4'-P energy: -20.816 tors. eta vs tors. theta energy: -35.474 Dist. restrs. and SS energy: 5.459 (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: 10 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -475.894297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.894297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.512176 (E_RNA) where: Base-Base interactions energy: -362.772 where: short stacking energy: -127.147 Base-Backbone interact. energy: -0.363 local terms energy: -115.534054 where: bonds (distance) C4'-P energy: -21.729 bonds (distance) P-C4' energy: -23.388 flat angles C4'-P-C4' energy: -18.764 flat angles P-C4'-P energy: -17.252 tors. eta vs tors. theta energy: -34.402 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.157 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -416.479390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.479390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.702139 (E_RNA) where: Base-Base interactions energy: -311.681 where: short stacking energy: -118.832 Base-Backbone interact. energy: -0.241 local terms energy: -111.780643 where: bonds (distance) C4'-P energy: -19.872 bonds (distance) P-C4' energy: -22.077 flat angles C4'-P-C4' energy: -18.637 flat angles P-C4'-P energy: -16.500 tors. eta vs tors. theta energy: -34.695 Dist. restrs. and SS energy: 7.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -592.808895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.808895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.072307 (E_RNA) where: Base-Base interactions energy: -431.423 where: short stacking energy: -167.854 Base-Backbone interact. energy: 0.886 local terms energy: -162.535845 where: bonds (distance) C4'-P energy: -21.605 bonds (distance) P-C4' energy: -30.851 flat angles C4'-P-C4' energy: -34.116 flat angles P-C4'-P energy: -28.178 tors. eta vs tors. theta energy: -47.786 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: 2 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -581.877927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.877927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.295726 (E_RNA) where: Base-Base interactions energy: -421.914 where: short stacking energy: -157.812 Base-Backbone interact. energy: -0.001 local terms energy: -160.631181 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -30.487 flat angles C4'-P-C4' energy: -33.015 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -49.397 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -580.047429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.047429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.509943 (E_RNA) where: Base-Base interactions energy: -417.145 where: short stacking energy: -156.095 Base-Backbone interact. energy: -0.575 local terms energy: -162.790311 where: bonds (distance) C4'-P energy: -28.997 bonds (distance) P-C4' energy: -24.501 flat angles C4'-P-C4' energy: -29.389 flat angles P-C4'-P energy: -29.114 tors. eta vs tors. theta energy: -50.789 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -577.178024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.178024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.456086 (E_RNA) where: Base-Base interactions energy: -430.102 where: short stacking energy: -166.994 Base-Backbone interact. energy: -0.124 local terms energy: -147.230267 where: bonds (distance) C4'-P energy: -19.988 bonds (distance) P-C4' energy: -21.942 flat angles C4'-P-C4' energy: -32.134 flat angles P-C4'-P energy: -24.319 tors. eta vs tors. theta energy: -48.848 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: 1 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -567.224318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.224318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.817795 (E_RNA) where: Base-Base interactions energy: -415.342 where: short stacking energy: -158.373 Base-Backbone interact. energy: -0.294 local terms energy: -152.181852 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -25.227 flat angles C4'-P-C4' energy: -34.246 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -48.214 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -535.271674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.271674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.878045 (E_RNA) where: Base-Base interactions energy: -402.663 where: short stacking energy: -154.689 Base-Backbone interact. energy: 0.322 local terms energy: -133.536762 where: bonds (distance) C4'-P energy: -28.487 bonds (distance) P-C4' energy: -22.313 flat angles C4'-P-C4' energy: -23.466 flat angles P-C4'-P energy: -13.219 tors. eta vs tors. theta energy: -46.051 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -557.293581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.293581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.044888 (E_RNA) where: Base-Base interactions energy: -408.607 where: short stacking energy: -148.209 Base-Backbone interact. energy: -0.159 local terms energy: -149.278689 where: bonds (distance) C4'-P energy: -29.152 bonds (distance) P-C4' energy: -20.353 flat angles C4'-P-C4' energy: -26.771 flat angles P-C4'-P energy: -23.199 tors. eta vs tors. theta energy: -49.805 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -505.065855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.065855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.457924 (E_RNA) where: Base-Base interactions energy: -369.469 where: short stacking energy: -134.284 Base-Backbone interact. energy: -0.331 local terms energy: -135.658200 where: bonds (distance) C4'-P energy: -25.997 bonds (distance) P-C4' energy: -21.784 flat angles C4'-P-C4' energy: -30.279 flat angles P-C4'-P energy: -19.865 tors. eta vs tors. theta energy: -37.734 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -485.778338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.778338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.058317 (E_RNA) where: Base-Base interactions energy: -365.631 where: short stacking energy: -138.313 Base-Backbone interact. energy: -0.479 local terms energy: -121.948796 where: bonds (distance) C4'-P energy: -21.649 bonds (distance) P-C4' energy: -18.018 flat angles C4'-P-C4' energy: -25.488 flat angles P-C4'-P energy: -18.899 tors. eta vs tors. theta energy: -37.896 Dist. restrs. and SS energy: 2.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -397.522265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.522265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.495207 (E_RNA) where: Base-Base interactions energy: -291.519 where: short stacking energy: -110.176 Base-Backbone interact. energy: -0.687 local terms energy: -115.288746 where: bonds (distance) C4'-P energy: -20.681 bonds (distance) P-C4' energy: -23.880 flat angles C4'-P-C4' energy: -19.932 flat angles P-C4'-P energy: -20.425 tors. eta vs tors. theta energy: -30.371 Dist. restrs. and SS energy: 9.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -595.057660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.057660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.358589 (E_RNA) where: Base-Base interactions energy: -433.293 where: short stacking energy: -169.376 Base-Backbone interact. energy: -0.576 local terms energy: -161.489898 where: bonds (distance) C4'-P energy: -25.998 bonds (distance) P-C4' energy: -28.909 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -25.362 tors. eta vs tors. theta energy: -49.365 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -577.210846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.210846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.443934 (E_RNA) where: Base-Base interactions energy: -418.352 where: short stacking energy: -161.753 Base-Backbone interact. energy: -0.335 local terms energy: -158.756482 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -30.526 flat angles C4'-P-C4' energy: -27.723 flat angles P-C4'-P energy: -26.680 tors. eta vs tors. theta energy: -48.330 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -572.495294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.495294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.573304 (E_RNA) where: Base-Base interactions energy: -425.883 where: short stacking energy: -163.542 Base-Backbone interact. energy: -0.001 local terms energy: -146.760484 where: bonds (distance) C4'-P energy: -22.858 bonds (distance) P-C4' energy: -23.720 flat angles C4'-P-C4' energy: -25.744 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: -50.387 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -581.112198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.112198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.307600 (E_RNA) where: Base-Base interactions energy: -418.338 where: short stacking energy: -163.989 Base-Backbone interact. energy: -0.001 local terms energy: -162.968079 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -30.272 flat angles C4'-P-C4' energy: -33.456 flat angles P-C4'-P energy: -24.344 tors. eta vs tors. theta energy: -48.970 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: 427 Temperature: 1.100000 Total energy: -570.503903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.503903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.474132 (E_RNA) where: Base-Base interactions energy: -410.983 where: short stacking energy: -155.090 Base-Backbone interact. energy: -0.000 local terms energy: -160.490269 where: bonds (distance) C4'-P energy: -22.719 bonds (distance) P-C4' energy: -30.356 flat angles C4'-P-C4' energy: -31.713 flat angles P-C4'-P energy: -25.803 tors. eta vs tors. theta energy: -49.899 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -576.733349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.733349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.132197 (E_RNA) where: Base-Base interactions energy: -423.556 where: short stacking energy: -164.144 Base-Backbone interact. energy: -0.000 local terms energy: -153.575655 where: bonds (distance) C4'-P energy: -22.692 bonds (distance) P-C4' energy: -30.015 flat angles C4'-P-C4' energy: -24.657 flat angles P-C4'-P energy: -26.280 tors. eta vs tors. theta energy: -49.931 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: 4 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -535.187634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.187634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.056306 (E_RNA) where: Base-Base interactions energy: -394.290 where: short stacking energy: -150.752 Base-Backbone interact. energy: -0.042 local terms energy: -141.723741 where: bonds (distance) C4'-P energy: -19.336 bonds (distance) P-C4' energy: -29.877 flat angles C4'-P-C4' energy: -23.988 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -45.997 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -506.518154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.518154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.809001 (E_RNA) where: Base-Base interactions energy: -378.174 where: short stacking energy: -140.770 Base-Backbone interact. energy: -0.727 local terms energy: -128.908704 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -18.248 flat angles C4'-P-C4' energy: -26.441 flat angles P-C4'-P energy: -22.612 tors. eta vs tors. theta energy: -39.641 Dist. restrs. and SS energy: 1.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -477.035721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.035721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.419340 (E_RNA) where: Base-Base interactions energy: -360.134 where: short stacking energy: -125.359 Base-Backbone interact. energy: -0.721 local terms energy: -125.563750 where: bonds (distance) C4'-P energy: -20.310 bonds (distance) P-C4' energy: -23.421 flat angles C4'-P-C4' energy: -29.774 flat angles P-C4'-P energy: -15.513 tors. eta vs tors. theta energy: -36.545 Dist. restrs. and SS energy: 9.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -408.860984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.860984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.275552 (E_RNA) where: Base-Base interactions energy: -311.113 where: short stacking energy: -115.865 Base-Backbone interact. energy: 0.542 local terms energy: -107.704272 where: bonds (distance) C4'-P energy: -14.567 bonds (distance) P-C4' energy: -21.640 flat angles C4'-P-C4' energy: -23.952 flat angles P-C4'-P energy: -18.767 tors. eta vs tors. theta energy: -28.777 Dist. restrs. and SS energy: 9.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -595.258967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.258967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.541833 (E_RNA) where: Base-Base interactions energy: -432.447 where: short stacking energy: -165.321 Base-Backbone interact. energy: -0.001 local terms energy: -163.093837 where: bonds (distance) C4'-P energy: -26.400 bonds (distance) P-C4' energy: -28.156 flat angles C4'-P-C4' energy: -34.060 flat angles P-C4'-P energy: -25.926 tors. eta vs tors. theta energy: -48.552 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: 428 Temperature: 0.950000 Total energy: -584.250088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.250088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.930911 (E_RNA) where: Base-Base interactions energy: -424.723 where: short stacking energy: -166.446 Base-Backbone interact. energy: -0.001 local terms energy: -160.206714 where: bonds (distance) C4'-P energy: -30.160 bonds (distance) P-C4' energy: -29.347 flat angles C4'-P-C4' energy: -28.456 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -50.149 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: 3, replica: 2 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -590.995731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.995731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.672954 (E_RNA) where: Base-Base interactions energy: -427.251 where: short stacking energy: -163.755 Base-Backbone interact. energy: -0.001 local terms energy: -164.421035 where: bonds (distance) C4'-P energy: -27.016 bonds (distance) P-C4' energy: -32.514 flat angles C4'-P-C4' energy: -32.992 flat angles P-C4'-P energy: -22.050 tors. eta vs tors. theta energy: -49.849 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -575.049041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.049041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.112221 (E_RNA) where: Base-Base interactions energy: -408.215 where: short stacking energy: -159.861 Base-Backbone interact. energy: -0.166 local terms energy: -166.731240 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -32.113 flat angles C4'-P-C4' energy: -32.387 flat angles P-C4'-P energy: -25.903 tors. eta vs tors. theta energy: -49.382 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: 428 Temperature: 1.100000 Total energy: -561.446411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.446411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.569522 (E_RNA) where: Base-Base interactions energy: -417.125 where: short stacking energy: -159.215 Base-Backbone interact. energy: -0.280 local terms energy: -144.164643 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -27.087 flat angles C4'-P-C4' energy: -27.381 flat angles P-C4'-P energy: -17.640 tors. eta vs tors. theta energy: -48.609 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -574.460160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.460160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.665996 (E_RNA) where: Base-Base interactions energy: -413.653 where: short stacking energy: -161.640 Base-Backbone interact. energy: -0.177 local terms energy: -160.836301 where: bonds (distance) C4'-P energy: -27.441 bonds (distance) P-C4' energy: -27.320 flat angles C4'-P-C4' energy: -36.286 flat angles P-C4'-P energy: -20.770 tors. eta vs tors. theta energy: -49.020 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -548.015339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.015339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.671408 (E_RNA) where: Base-Base interactions energy: -396.391 where: short stacking energy: -157.067 Base-Backbone interact. energy: -0.005 local terms energy: -152.386960 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -24.188 flat angles C4'-P-C4' energy: -31.213 flat angles P-C4'-P energy: -24.347 tors. eta vs tors. theta energy: -46.801 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -484.058703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.058703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.861189 (E_RNA) where: Base-Base interactions energy: -361.331 where: short stacking energy: -134.825 Base-Backbone interact. energy: -0.193 local terms energy: -124.336887 where: bonds (distance) C4'-P energy: -29.132 bonds (distance) P-C4' energy: -14.845 flat angles C4'-P-C4' energy: -27.489 flat angles P-C4'-P energy: -15.465 tors. eta vs tors. theta energy: -37.406 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: 9, replica: 10 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -485.973947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.973947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.280045 (E_RNA) where: Base-Base interactions energy: -359.465 where: short stacking energy: -130.089 Base-Backbone interact. energy: 0.548 local terms energy: -132.337486 where: bonds (distance) C4'-P energy: -19.950 bonds (distance) P-C4' energy: -24.113 flat angles C4'-P-C4' energy: -26.210 flat angles P-C4'-P energy: -24.801 tors. eta vs tors. theta energy: -37.263 Dist. restrs. and SS energy: 4.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.974 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -390.067813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.067813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.213158 (E_RNA) where: Base-Base interactions energy: -294.294 where: short stacking energy: -98.708 Base-Backbone interact. energy: 4.133 local terms energy: -106.051518 where: bonds (distance) C4'-P energy: -18.745 bonds (distance) P-C4' energy: -25.322 flat angles C4'-P-C4' energy: -20.973 flat angles P-C4'-P energy: -12.336 tors. eta vs tors. theta energy: -28.675 Dist. restrs. and SS energy: 6.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -597.703353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.703353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.943555 (E_RNA) where: Base-Base interactions energy: -427.212 where: short stacking energy: -168.791 Base-Backbone interact. energy: -0.004 local terms energy: -170.727327 where: bonds (distance) C4'-P energy: -29.568 bonds (distance) P-C4' energy: -28.692 flat angles C4'-P-C4' energy: -34.855 flat angles P-C4'-P energy: -26.215 tors. eta vs tors. theta energy: -51.398 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -600.551665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.551665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.834380 (E_RNA) where: Base-Base interactions energy: -432.371 where: short stacking energy: -169.224 Base-Backbone interact. energy: -0.000 local terms energy: -168.463108 where: bonds (distance) C4'-P energy: -30.293 bonds (distance) P-C4' energy: -30.869 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -23.472 tors. eta vs tors. theta energy: -52.387 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -581.102243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.102243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.367364 (E_RNA) where: Base-Base interactions energy: -423.357 where: short stacking energy: -159.401 Base-Backbone interact. energy: -0.002 local terms energy: -158.008661 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -30.617 flat angles P-C4'-P energy: -23.666 tors. eta vs tors. theta energy: -51.905 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -579.274575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.274575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.388704 (E_RNA) where: Base-Base interactions energy: -424.382 where: short stacking energy: -162.858 Base-Backbone interact. energy: -0.001 local terms energy: -155.005701 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -26.755 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -22.607 tors. eta vs tors. theta energy: -51.330 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: 1 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -572.848428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.848428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.248133 (E_RNA) where: Base-Base interactions energy: -418.634 where: short stacking energy: -162.510 Base-Backbone interact. energy: -0.001 local terms energy: -154.613501 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -27.627 flat angles C4'-P-C4' energy: -30.863 flat angles P-C4'-P energy: -23.429 tors. eta vs tors. theta energy: -48.497 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -557.875780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.875780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.263008 (E_RNA) where: Base-Base interactions energy: -416.168 where: short stacking energy: -165.251 Base-Backbone interact. energy: -0.001 local terms energy: -142.094265 where: bonds (distance) C4'-P energy: -27.040 bonds (distance) P-C4' energy: -19.908 flat angles C4'-P-C4' energy: -27.650 flat angles P-C4'-P energy: -19.353 tors. eta vs tors. theta energy: -48.143 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -543.512743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.512743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.757199 (E_RNA) where: Base-Base interactions energy: -404.151 where: short stacking energy: -153.644 Base-Backbone interact. energy: -0.009 local terms energy: -139.596922 where: bonds (distance) C4'-P energy: -18.887 bonds (distance) P-C4' energy: -25.825 flat angles C4'-P-C4' energy: -28.027 flat angles P-C4'-P energy: -21.527 tors. eta vs tors. theta energy: -45.332 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: 429 Temperature: 1.250000 Total energy: -490.291569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.291569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.634166 (E_RNA) where: Base-Base interactions energy: -370.888 where: short stacking energy: -138.795 Base-Backbone interact. energy: 0.036 local terms energy: -122.781456 where: bonds (distance) C4'-P energy: -20.175 bonds (distance) P-C4' energy: -18.045 flat angles C4'-P-C4' energy: -23.904 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -38.858 Dist. restrs. and SS energy: 3.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -467.405586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.405586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.383667 (E_RNA) where: Base-Base interactions energy: -341.145 where: short stacking energy: -127.757 Base-Backbone interact. energy: -0.499 local terms energy: -129.739812 where: bonds (distance) C4'-P energy: -19.238 bonds (distance) P-C4' energy: -30.731 flat angles C4'-P-C4' energy: -24.078 flat angles P-C4'-P energy: -21.147 tors. eta vs tors. theta energy: -34.546 Dist. restrs. and SS energy: 3.978 (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: 8 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -397.828533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.828533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.387526 (E_RNA) where: Base-Base interactions energy: -302.963 where: short stacking energy: -110.061 Base-Backbone interact. energy: 0.785 local terms energy: -100.209384 where: bonds (distance) C4'-P energy: -15.292 bonds (distance) P-C4' energy: -17.066 flat angles C4'-P-C4' energy: -19.738 flat angles P-C4'-P energy: -18.446 tors. eta vs tors. theta energy: -29.667 Dist. restrs. and SS energy: 4.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -593.301282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.301282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.474880 (E_RNA) where: Base-Base interactions energy: -425.262 where: short stacking energy: -165.369 Base-Backbone interact. energy: -0.159 local terms energy: -168.054277 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -32.196 flat angles C4'-P-C4' energy: -34.690 flat angles P-C4'-P energy: -27.148 tors. eta vs tors. theta energy: -49.703 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -582.052134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.052134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.281686 (E_RNA) where: Base-Base interactions energy: -424.561 where: short stacking energy: -166.018 Base-Backbone interact. energy: -0.000 local terms energy: -157.719871 where: bonds (distance) C4'-P energy: -18.979 bonds (distance) P-C4' energy: -30.290 flat angles C4'-P-C4' energy: -30.041 flat angles P-C4'-P energy: -27.677 tors. eta vs tors. theta energy: -50.733 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: 3, replica: 5 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -586.275859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.275859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.667586 (E_RNA) where: Base-Base interactions energy: -419.893 where: short stacking energy: -161.969 Base-Backbone interact. energy: -0.004 local terms energy: -166.770255 where: bonds (distance) C4'-P energy: -31.831 bonds (distance) P-C4' energy: -29.500 flat angles C4'-P-C4' energy: -31.319 flat angles P-C4'-P energy: -25.899 tors. eta vs tors. theta energy: -48.221 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: 430 Temperature: 1.050000 Total energy: -581.570598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.570598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.714416 (E_RNA) where: Base-Base interactions energy: -420.669 where: short stacking energy: -163.069 Base-Backbone interact. energy: -0.000 local terms energy: -161.044700 where: bonds (distance) C4'-P energy: -25.733 bonds (distance) P-C4' energy: -25.069 flat angles C4'-P-C4' energy: -33.910 flat angles P-C4'-P energy: -24.985 tors. eta vs tors. theta energy: -51.348 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: 1 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -566.358043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.358043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.649355 (E_RNA) where: Base-Base interactions energy: -421.249 where: short stacking energy: -161.240 Base-Backbone interact. energy: -0.001 local terms energy: -145.399939 where: bonds (distance) C4'-P energy: -19.193 bonds (distance) P-C4' energy: -29.194 flat angles C4'-P-C4' energy: -28.775 flat angles P-C4'-P energy: -20.825 tors. eta vs tors. theta energy: -47.412 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: 9 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -555.041865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.041865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.402987 (E_RNA) where: Base-Base interactions energy: -410.116 where: short stacking energy: -163.970 Base-Backbone interact. energy: -0.395 local terms energy: -144.892093 where: bonds (distance) C4'-P energy: -19.105 bonds (distance) P-C4' energy: -29.922 flat angles C4'-P-C4' energy: -25.952 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: -47.392 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -555.700073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.700073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.403626 (E_RNA) where: Base-Base interactions energy: -408.825 where: short stacking energy: -156.997 Base-Backbone interact. energy: -0.247 local terms energy: -147.331202 where: bonds (distance) C4'-P energy: -19.474 bonds (distance) P-C4' energy: -24.798 flat angles C4'-P-C4' energy: -29.569 flat angles P-C4'-P energy: -25.366 tors. eta vs tors. theta energy: -48.125 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -487.592283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.592283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.862126 (E_RNA) where: Base-Base interactions energy: -360.940 where: short stacking energy: -138.651 Base-Backbone interact. energy: -2.885 local terms energy: -126.037790 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -19.136 flat angles C4'-P-C4' energy: -27.928 flat angles P-C4'-P energy: -19.510 tors. eta vs tors. theta energy: -37.845 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: 9, replica: 7 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -487.589896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.589896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.783128 (E_RNA) where: Base-Base interactions energy: -357.695 where: short stacking energy: -130.253 Base-Backbone interact. energy: 1.113 local terms energy: -134.201212 where: bonds (distance) C4'-P energy: -25.285 bonds (distance) P-C4' energy: -30.432 flat angles C4'-P-C4' energy: -25.771 flat angles P-C4'-P energy: -17.897 tors. eta vs tors. theta energy: -34.816 Dist. restrs. and SS energy: 3.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -385.984805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.984805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.075960 (E_RNA) where: Base-Base interactions energy: -293.960 where: short stacking energy: -104.535 Base-Backbone interact. energy: 2.355 local terms energy: -100.471161 where: bonds (distance) C4'-P energy: -17.624 bonds (distance) P-C4' energy: -19.998 flat angles C4'-P-C4' energy: -20.592 flat angles P-C4'-P energy: -14.519 tors. eta vs tors. theta energy: -27.738 Dist. restrs. and SS energy: 6.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -595.719074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.719074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.024270 (E_RNA) where: Base-Base interactions energy: -435.398 where: short stacking energy: -162.761 Base-Backbone interact. energy: -0.042 local terms energy: -160.584552 where: bonds (distance) C4'-P energy: -29.052 bonds (distance) P-C4' energy: -28.524 flat angles C4'-P-C4' energy: -31.740 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -48.693 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -583.352984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.352984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.528006 (E_RNA) where: Base-Base interactions energy: -423.601 where: short stacking energy: -164.271 Base-Backbone interact. energy: -0.044 local terms energy: -159.883552 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -28.677 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -26.094 tors. eta vs tors. theta energy: -49.250 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: 6 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -580.048680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.048680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.339787 (E_RNA) where: Base-Base interactions energy: -424.697 where: short stacking energy: -161.644 Base-Backbone interact. energy: -0.001 local terms energy: -155.641593 where: bonds (distance) C4'-P energy: -27.238 bonds (distance) P-C4' energy: -27.572 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -22.992 tors. eta vs tors. theta energy: -48.457 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: 3 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -575.507360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.507360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.832412 (E_RNA) where: Base-Base interactions energy: -424.032 where: short stacking energy: -162.137 Base-Backbone interact. energy: -0.002 local terms energy: -151.798487 where: bonds (distance) C4'-P energy: -17.335 bonds (distance) P-C4' energy: -28.679 flat angles C4'-P-C4' energy: -32.284 flat angles P-C4'-P energy: -24.523 tors. eta vs tors. theta energy: -48.977 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -569.882398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.882398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.182419 (E_RNA) where: Base-Base interactions energy: -414.333 where: short stacking energy: -156.387 Base-Backbone interact. energy: -0.015 local terms energy: -155.834485 where: bonds (distance) C4'-P energy: -24.642 bonds (distance) P-C4' energy: -28.390 flat angles C4'-P-C4' energy: -32.220 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: -48.626 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -563.505124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.505124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.646190 (E_RNA) where: Base-Base interactions energy: -421.616 where: short stacking energy: -158.868 Base-Backbone interact. energy: -0.003 local terms energy: -142.026882 where: bonds (distance) C4'-P energy: -21.085 bonds (distance) P-C4' energy: -20.243 flat angles C4'-P-C4' energy: -30.791 flat angles P-C4'-P energy: -19.204 tors. eta vs tors. theta energy: -50.704 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: 4 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -561.279144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.279144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.646094 (E_RNA) where: Base-Base interactions energy: -409.454 where: short stacking energy: -161.000 Base-Backbone interact. energy: -0.009 local terms energy: -152.182856 where: bonds (distance) C4'-P energy: -24.259 bonds (distance) P-C4' energy: -26.143 flat angles C4'-P-C4' energy: -32.871 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -48.274 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -490.067759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.067759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.464626 (E_RNA) where: Base-Base interactions energy: -357.532 where: short stacking energy: -132.671 Base-Backbone interact. energy: 0.048 local terms energy: -135.980868 where: bonds (distance) C4'-P energy: -26.918 bonds (distance) P-C4' energy: -27.845 flat angles C4'-P-C4' energy: -29.327 flat angles P-C4'-P energy: -13.094 tors. eta vs tors. theta energy: -38.797 Dist. restrs. and SS energy: 3.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -480.246278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.246278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.287882 (E_RNA) where: Base-Base interactions energy: -360.778 where: short stacking energy: -143.306 Base-Backbone interact. energy: 1.402 local terms energy: -127.912138 where: bonds (distance) C4'-P energy: -19.016 bonds (distance) P-C4' energy: -21.537 flat angles C4'-P-C4' energy: -30.180 flat angles P-C4'-P energy: -19.063 tors. eta vs tors. theta energy: -38.116 Dist. restrs. and SS energy: 7.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -410.025500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.025500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.079636 (E_RNA) where: Base-Base interactions energy: -298.772 where: short stacking energy: -109.170 Base-Backbone interact. energy: 2.565 local terms energy: -115.872162 where: bonds (distance) C4'-P energy: -18.598 bonds (distance) P-C4' energy: -27.584 flat angles C4'-P-C4' energy: -23.907 flat angles P-C4'-P energy: -16.420 tors. eta vs tors. theta energy: -29.363 Dist. restrs. and SS energy: 2.054 (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: 2 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -597.243025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.243025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.384716 (E_RNA) where: Base-Base interactions energy: -429.493 where: short stacking energy: -162.713 Base-Backbone interact. energy: -0.001 local terms energy: -167.890893 where: bonds (distance) C4'-P energy: -28.969 bonds (distance) P-C4' energy: -32.004 flat angles C4'-P-C4' energy: -30.353 flat angles P-C4'-P energy: -26.492 tors. eta vs tors. theta energy: -50.073 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: 432 Temperature: 0.950000 Total energy: -587.206840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.206840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.849099 (E_RNA) where: Base-Base interactions energy: -427.428 where: short stacking energy: -166.131 Base-Backbone interact. energy: -0.122 local terms energy: -160.735221 where: bonds (distance) C4'-P energy: -28.197 bonds (distance) P-C4' energy: -26.497 flat angles C4'-P-C4' energy: -33.108 flat angles P-C4'-P energy: -19.752 tors. eta vs tors. theta energy: -53.181 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.436 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -571.085722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.085722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.350110 (E_RNA) where: Base-Base interactions energy: -417.110 where: short stacking energy: -159.760 Base-Backbone interact. energy: -0.002 local terms energy: -154.237916 where: bonds (distance) C4'-P energy: -24.217 bonds (distance) P-C4' energy: -26.578 flat angles C4'-P-C4' energy: -32.364 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -48.198 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -568.725424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.725424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.220171 (E_RNA) where: Base-Base interactions energy: -416.886 where: short stacking energy: -161.003 Base-Backbone interact. energy: -0.001 local terms energy: -152.390478 where: bonds (distance) C4'-P energy: -27.654 bonds (distance) P-C4' energy: -22.407 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -48.441 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -572.231747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.231747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.630335 (E_RNA) where: Base-Base interactions energy: -425.765 where: short stacking energy: -163.651 Base-Backbone interact. energy: -0.003 local terms energy: -147.585565 where: bonds (distance) C4'-P energy: -21.738 bonds (distance) P-C4' energy: -21.921 flat angles C4'-P-C4' energy: -31.365 flat angles P-C4'-P energy: -22.031 tors. eta vs tors. theta energy: -50.531 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.723 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -563.889499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.889499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.633264 (E_RNA) where: Base-Base interactions energy: -403.386 where: short stacking energy: -155.381 Base-Backbone interact. energy: -0.001 local terms energy: -161.246416 where: bonds (distance) C4'-P energy: -27.577 bonds (distance) P-C4' energy: -28.196 flat angles C4'-P-C4' energy: -32.743 flat angles P-C4'-P energy: -22.231 tors. eta vs tors. theta energy: -50.500 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: 7, replica: 4 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -542.397677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.397677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.243123 (E_RNA) where: Base-Base interactions energy: -389.310 where: short stacking energy: -150.436 Base-Backbone interact. energy: -0.005 local terms energy: -153.928321 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -32.330 flat angles C4'-P-C4' energy: -29.776 flat angles P-C4'-P energy: -17.987 tors. eta vs tors. theta energy: -50.238 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -491.471896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.471896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.731721 (E_RNA) where: Base-Base interactions energy: -359.114 where: short stacking energy: -125.003 Base-Backbone interact. energy: -1.223 local terms energy: -132.394755 where: bonds (distance) C4'-P energy: -24.299 bonds (distance) P-C4' energy: -23.304 flat angles C4'-P-C4' energy: -26.215 flat angles P-C4'-P energy: -23.270 tors. eta vs tors. theta energy: -35.307 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: 9, replica: 8 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -430.163775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.163775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.570590 (E_RNA) where: Base-Base interactions energy: -317.255 where: short stacking energy: -106.616 Base-Backbone interact. energy: -0.039 local terms energy: -118.276605 where: bonds (distance) C4'-P energy: -12.296 bonds (distance) P-C4' energy: -29.111 flat angles C4'-P-C4' energy: -27.715 flat angles P-C4'-P energy: -21.862 tors. eta vs tors. theta energy: -27.292 Dist. restrs. and SS energy: 5.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -466.682513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.682513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.783212 (E_RNA) where: Base-Base interactions energy: -344.046 where: short stacking energy: -123.081 Base-Backbone interact. energy: 0.397 local terms energy: -127.134051 where: bonds (distance) C4'-P energy: -14.133 bonds (distance) P-C4' energy: -24.308 flat angles C4'-P-C4' energy: -28.502 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -38.809 Dist. restrs. and SS energy: 4.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -603.946830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.946830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.187504 (E_RNA) where: Base-Base interactions energy: -440.561 where: short stacking energy: -170.127 Base-Backbone interact. energy: -0.001 local terms energy: -163.625610 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -30.777 flat angles C4'-P-C4' energy: -30.628 flat angles P-C4'-P energy: -24.177 tors. eta vs tors. theta energy: -49.731 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: 3 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -586.664752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.664752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.987862 (E_RNA) where: Base-Base interactions energy: -416.590 where: short stacking energy: -155.907 Base-Backbone interact. energy: -0.001 local terms energy: -170.396815 where: bonds (distance) C4'-P energy: -31.282 bonds (distance) P-C4' energy: -30.105 flat angles C4'-P-C4' energy: -29.532 flat angles P-C4'-P energy: -28.861 tors. eta vs tors. theta energy: -50.617 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -579.482852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.482852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.619293 (E_RNA) where: Base-Base interactions energy: -420.283 where: short stacking energy: -158.039 Base-Backbone interact. energy: -0.001 local terms energy: -159.336177 where: bonds (distance) C4'-P energy: -28.283 bonds (distance) P-C4' energy: -27.828 flat angles C4'-P-C4' energy: -33.656 flat angles P-C4'-P energy: -17.986 tors. eta vs tors. theta energy: -51.583 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -575.262945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.262945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.682741 (E_RNA) where: Base-Base interactions energy: -426.135 where: short stacking energy: -166.203 Base-Backbone interact. energy: -0.049 local terms energy: -152.525236 where: bonds (distance) C4'-P energy: -29.299 bonds (distance) P-C4' energy: -20.635 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -23.036 tors. eta vs tors. theta energy: -49.502 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.027 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -554.039437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.039437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.607426 (E_RNA) where: Base-Base interactions energy: -397.685 where: short stacking energy: -145.889 Base-Backbone interact. energy: -0.002 local terms energy: -157.951611 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -34.330 flat angles C4'-P-C4' energy: -30.864 flat angles P-C4'-P energy: -23.251 tors. eta vs tors. theta energy: -46.336 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.031 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -557.153529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.153529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.464324 (E_RNA) where: Base-Base interactions energy: -413.156 where: short stacking energy: -159.141 Base-Backbone interact. energy: -0.003 local terms energy: -144.305879 where: bonds (distance) C4'-P energy: -26.169 bonds (distance) P-C4' energy: -26.130 flat angles C4'-P-C4' energy: -23.793 flat angles P-C4'-P energy: -18.310 tors. eta vs tors. theta energy: -49.904 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -554.082895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.082895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.871347 (E_RNA) where: Base-Base interactions energy: -403.515 where: short stacking energy: -157.758 Base-Backbone interact. energy: -0.001 local terms energy: -151.355111 where: bonds (distance) C4'-P energy: -16.969 bonds (distance) P-C4' energy: -31.589 flat angles C4'-P-C4' energy: -32.603 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -49.102 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -482.119739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.119739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.372553 (E_RNA) where: Base-Base interactions energy: -357.854 where: short stacking energy: -126.859 Base-Backbone interact. energy: -2.030 local terms energy: -127.488717 where: bonds (distance) C4'-P energy: -19.044 bonds (distance) P-C4' energy: -17.451 flat angles C4'-P-C4' energy: -33.146 flat angles P-C4'-P energy: -18.882 tors. eta vs tors. theta energy: -38.966 Dist. restrs. and SS energy: 5.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -430.671272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.671272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.351551 (E_RNA) where: Base-Base interactions energy: -338.545 where: short stacking energy: -119.121 Base-Backbone interact. energy: 1.092 local terms energy: -97.898466 where: bonds (distance) C4'-P energy: -21.561 bonds (distance) P-C4' energy: -17.127 flat angles C4'-P-C4' energy: -19.502 flat angles P-C4'-P energy: -14.367 tors. eta vs tors. theta energy: -25.342 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: 10, replica: 10 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -469.352597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.352597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.251362 (E_RNA) where: Base-Base interactions energy: -345.956 where: short stacking energy: -130.858 Base-Backbone interact. energy: 1.157 local terms energy: -133.452643 where: bonds (distance) C4'-P energy: -19.163 bonds (distance) P-C4' energy: -23.134 flat angles C4'-P-C4' energy: -31.213 flat angles P-C4'-P energy: -20.631 tors. eta vs tors. theta energy: -39.312 Dist. restrs. and SS energy: 8.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -597.293568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.293568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.356872 (E_RNA) where: Base-Base interactions energy: -430.700 where: short stacking energy: -165.452 Base-Backbone interact. energy: -0.004 local terms energy: -166.652662 where: bonds (distance) C4'-P energy: -29.451 bonds (distance) P-C4' energy: -31.050 flat angles C4'-P-C4' energy: -33.523 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -47.912 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: 3 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -584.463881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.463881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.653334 (E_RNA) where: Base-Base interactions energy: -426.595 where: short stacking energy: -165.833 Base-Backbone interact. energy: -0.001 local terms energy: -158.057937 where: bonds (distance) C4'-P energy: -22.961 bonds (distance) P-C4' energy: -30.086 flat angles C4'-P-C4' energy: -32.948 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -48.381 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: 434 Temperature: 1.000000 Total energy: -582.763926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.763926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.141590 (E_RNA) where: Base-Base interactions energy: -421.835 where: short stacking energy: -162.522 Base-Backbone interact. energy: -0.001 local terms energy: -161.305938 where: bonds (distance) C4'-P energy: -27.738 bonds (distance) P-C4' energy: -31.206 flat angles C4'-P-C4' energy: -30.450 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -49.981 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: 1 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -569.024941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.024941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.327764 (E_RNA) where: Base-Base interactions energy: -416.226 where: short stacking energy: -158.474 Base-Backbone interact. energy: -0.005 local terms energy: -153.097594 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -29.635 flat angles C4'-P-C4' energy: -25.992 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: -48.975 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -555.848978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.848978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.220686 (E_RNA) where: Base-Base interactions energy: -413.134 where: short stacking energy: -155.714 Base-Backbone interact. energy: -0.241 local terms energy: -142.845571 where: bonds (distance) C4'-P energy: -22.571 bonds (distance) P-C4' energy: -22.948 flat angles C4'-P-C4' energy: -24.681 flat angles P-C4'-P energy: -24.619 tors. eta vs tors. theta energy: -48.027 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -553.870668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.870668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.256000 (E_RNA) where: Base-Base interactions energy: -406.689 where: short stacking energy: -153.890 Base-Backbone interact. energy: -0.002 local terms energy: -147.564746 where: bonds (distance) C4'-P energy: -20.936 bonds (distance) P-C4' energy: -26.275 flat angles C4'-P-C4' energy: -32.471 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -47.831 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -554.964800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.964800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.712915 (E_RNA) where: Base-Base interactions energy: -413.915 where: short stacking energy: -157.516 Base-Backbone interact. energy: -0.001 local terms energy: -141.796590 where: bonds (distance) C4'-P energy: -24.601 bonds (distance) P-C4' energy: -18.819 flat angles C4'-P-C4' energy: -28.767 flat angles P-C4'-P energy: -23.821 tors. eta vs tors. theta energy: -45.789 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: 7 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -491.270570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.270570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.485920 (E_RNA) where: Base-Base interactions energy: -368.270 where: short stacking energy: -131.150 Base-Backbone interact. energy: -0.787 local terms energy: -124.429091 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -14.478 flat angles C4'-P-C4' energy: -33.068 flat angles P-C4'-P energy: -17.683 tors. eta vs tors. theta energy: -36.931 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: 9, replica: 10 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -475.688192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.688192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.260751 (E_RNA) where: Base-Base interactions energy: -349.453 where: short stacking energy: -129.300 Base-Backbone interact. energy: 0.051 local terms energy: -130.090369 where: bonds (distance) C4'-P energy: -20.707 bonds (distance) P-C4' energy: -28.749 flat angles C4'-P-C4' energy: -26.059 flat angles P-C4'-P energy: -17.268 tors. eta vs tors. theta energy: -37.307 Dist. restrs. and SS energy: 3.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -402.614919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.614919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.960461 (E_RNA) where: Base-Base interactions energy: -300.492 where: short stacking energy: -112.677 Base-Backbone interact. energy: -0.386 local terms energy: -107.082190 where: bonds (distance) C4'-P energy: -20.517 bonds (distance) P-C4' energy: -17.521 flat angles C4'-P-C4' energy: -24.155 flat angles P-C4'-P energy: -15.872 tors. eta vs tors. theta energy: -29.017 Dist. restrs. and SS energy: 5.346 (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: 2 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -591.337862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.337862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.569382 (E_RNA) where: Base-Base interactions energy: -428.135 where: short stacking energy: -165.463 Base-Backbone interact. energy: -0.012 local terms energy: -163.422776 where: bonds (distance) C4'-P energy: -30.462 bonds (distance) P-C4' energy: -26.567 flat angles C4'-P-C4' energy: -31.760 flat angles P-C4'-P energy: -23.089 tors. eta vs tors. theta energy: -51.544 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: 3 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -591.109832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.109832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.487563 (E_RNA) where: Base-Base interactions energy: -422.695 where: short stacking energy: -167.962 Base-Backbone interact. energy: -0.007 local terms energy: -168.785903 where: bonds (distance) C4'-P energy: -30.482 bonds (distance) P-C4' energy: -28.183 flat angles C4'-P-C4' energy: -33.766 flat angles P-C4'-P energy: -23.932 tors. eta vs tors. theta energy: -52.423 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: 435 Temperature: 1.000000 Total energy: -580.677953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.677953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.983414 (E_RNA) where: Base-Base interactions energy: -419.375 where: short stacking energy: -161.836 Base-Backbone interact. energy: -0.001 local terms energy: -162.106431 where: bonds (distance) C4'-P energy: -27.153 bonds (distance) P-C4' energy: -29.032 flat angles C4'-P-C4' energy: -30.225 flat angles P-C4'-P energy: -24.185 tors. eta vs tors. theta energy: -51.513 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -569.336737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.336737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.591959 (E_RNA) where: Base-Base interactions energy: -417.531 where: short stacking energy: -165.555 Base-Backbone interact. energy: -0.005 local terms energy: -152.055995 where: bonds (distance) C4'-P energy: -28.478 bonds (distance) P-C4' energy: -25.627 flat angles C4'-P-C4' energy: -27.183 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: -48.320 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -559.909074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.909074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.275982 (E_RNA) where: Base-Base interactions energy: -411.161 where: short stacking energy: -160.946 Base-Backbone interact. energy: -0.009 local terms energy: -149.106925 where: bonds (distance) C4'-P energy: -22.109 bonds (distance) P-C4' energy: -28.308 flat angles C4'-P-C4' energy: -27.128 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -48.873 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -557.868970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.868970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.890319 (E_RNA) where: Base-Base interactions energy: -417.622 where: short stacking energy: -162.040 Base-Backbone interact. energy: -0.047 local terms energy: -140.220892 where: bonds (distance) C4'-P energy: -21.354 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -25.815 flat angles P-C4'-P energy: -20.887 tors. eta vs tors. theta energy: -48.153 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: 7, replica: 6 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -562.487389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.487389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.995073 (E_RNA) where: Base-Base interactions energy: -406.217 where: short stacking energy: -156.192 Base-Backbone interact. energy: -0.321 local terms energy: -156.457769 where: bonds (distance) C4'-P energy: -27.327 bonds (distance) P-C4' energy: -27.573 flat angles C4'-P-C4' energy: -28.581 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -50.120 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: 435 Temperature: 1.250000 Total energy: -501.380504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.380504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.521393 (E_RNA) where: Base-Base interactions energy: -373.767 where: short stacking energy: -138.901 Base-Backbone interact. energy: 0.007 local terms energy: -128.762029 where: bonds (distance) C4'-P energy: -23.920 bonds (distance) P-C4' energy: -20.889 flat angles C4'-P-C4' energy: -27.058 flat angles P-C4'-P energy: -20.116 tors. eta vs tors. theta energy: -36.779 Dist. restrs. and SS energy: 1.141 (S_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: 435 Temperature: 1.300000 Total energy: -482.239637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.239637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.762273 (E_RNA) where: Base-Base interactions energy: -371.511 where: short stacking energy: -132.327 Base-Backbone interact. energy: 1.407 local terms energy: -115.384554 where: bonds (distance) C4'-P energy: -15.797 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -23.305 flat angles P-C4'-P energy: -13.857 tors. eta vs tors. theta energy: -39.165 Dist. restrs. and SS energy: 2.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.726 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -430.297197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.297197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.880283 (E_RNA) where: Base-Base interactions energy: -319.843 where: short stacking energy: -109.188 Base-Backbone interact. energy: 1.061 local terms energy: -117.098786 where: bonds (distance) C4'-P energy: -22.582 bonds (distance) P-C4' energy: -24.501 flat angles C4'-P-C4' energy: -26.634 flat angles P-C4'-P energy: -14.225 tors. eta vs tors. theta energy: -29.158 Dist. restrs. and SS energy: 5.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -598.560037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.560037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.651672 (E_RNA) where: Base-Base interactions energy: -426.568 where: short stacking energy: -166.371 Base-Backbone interact. energy: -0.027 local terms energy: -172.056733 where: bonds (distance) C4'-P energy: -31.753 bonds (distance) P-C4' energy: -32.541 flat angles C4'-P-C4' energy: -32.196 flat angles P-C4'-P energy: -25.074 tors. eta vs tors. theta energy: -50.492 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: 2 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -589.289011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.289011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.411846 (E_RNA) where: Base-Base interactions energy: -429.300 where: short stacking energy: -159.183 Base-Backbone interact. energy: -0.001 local terms energy: -160.110776 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -32.520 flat angles C4'-P-C4' energy: -30.120 flat angles P-C4'-P energy: -23.519 tors. eta vs tors. theta energy: -48.015 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: 9 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -575.501475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.501475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.849152 (E_RNA) where: Base-Base interactions energy: -420.056 where: short stacking energy: -158.350 Base-Backbone interact. energy: -0.000 local terms energy: -155.792481 where: bonds (distance) C4'-P energy: -25.610 bonds (distance) P-C4' energy: -31.261 flat angles C4'-P-C4' energy: -28.686 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -46.536 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: 5 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -576.833945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.833945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.155580 (E_RNA) where: Base-Base interactions energy: -422.102 where: short stacking energy: -163.038 Base-Backbone interact. energy: -0.003 local terms energy: -155.050598 where: bonds (distance) C4'-P energy: -28.181 bonds (distance) P-C4' energy: -26.449 flat angles C4'-P-C4' energy: -30.526 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: -48.497 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: 1 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -565.267421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.267421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.518010 (E_RNA) where: Base-Base interactions energy: -411.048 where: short stacking energy: -159.477 Base-Backbone interact. energy: -0.004 local terms energy: -154.488341 where: bonds (distance) C4'-P energy: -25.744 bonds (distance) P-C4' energy: -21.252 flat angles C4'-P-C4' energy: -36.034 flat angles P-C4'-P energy: -21.397 tors. eta vs tors. theta energy: -50.062 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -563.272674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.272674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.382159 (E_RNA) where: Base-Base interactions energy: -424.359 where: short stacking energy: -163.496 Base-Backbone interact. energy: -0.001 local terms energy: -139.021809 where: bonds (distance) C4'-P energy: -18.090 bonds (distance) P-C4' energy: -23.033 flat angles C4'-P-C4' energy: -26.770 flat angles P-C4'-P energy: -22.483 tors. eta vs tors. theta energy: -48.646 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: 6 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -548.082754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.082754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.436837 (E_RNA) where: Base-Base interactions energy: -402.613 where: short stacking energy: -152.399 Base-Backbone interact. energy: -0.003 local terms energy: -145.821326 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -23.742 flat angles C4'-P-C4' energy: -33.064 flat angles P-C4'-P energy: -17.430 tors. eta vs tors. theta energy: -45.947 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -493.260279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.260279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.782113 (E_RNA) where: Base-Base interactions energy: -363.381 where: short stacking energy: -134.869 Base-Backbone interact. energy: -0.339 local terms energy: -133.062116 where: bonds (distance) C4'-P energy: -26.533 bonds (distance) P-C4' energy: -29.820 flat angles C4'-P-C4' energy: -28.362 flat angles P-C4'-P energy: -11.959 tors. eta vs tors. theta energy: -36.389 Dist. restrs. and SS energy: 3.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -461.849715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.849715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.502970 (E_RNA) where: Base-Base interactions energy: -339.325 where: short stacking energy: -124.223 Base-Backbone interact. energy: -1.943 local terms energy: -125.235192 where: bonds (distance) C4'-P energy: -17.178 bonds (distance) P-C4' energy: -31.695 flat angles C4'-P-C4' energy: -24.147 flat angles P-C4'-P energy: -16.000 tors. eta vs tors. theta energy: -36.214 Dist. restrs. and SS energy: 4.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -424.097353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.097353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.303760 (E_RNA) where: Base-Base interactions energy: -313.897 where: short stacking energy: -110.869 Base-Backbone interact. energy: -0.740 local terms energy: -113.667376 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -19.710 flat angles C4'-P-C4' energy: -25.600 flat angles P-C4'-P energy: -17.219 tors. eta vs tors. theta energy: -26.501 Dist. restrs. and SS energy: 4.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -589.869659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.869659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.922365 (E_RNA) where: Base-Base interactions energy: -429.943 where: short stacking energy: -162.597 Base-Backbone interact. energy: -0.333 local terms energy: -159.646358 where: bonds (distance) C4'-P energy: -32.781 bonds (distance) P-C4' energy: -20.330 flat angles C4'-P-C4' energy: -32.871 flat angles P-C4'-P energy: -24.361 tors. eta vs tors. theta energy: -49.303 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -579.662287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.662287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.314571 (E_RNA) where: Base-Base interactions energy: -417.363 where: short stacking energy: -162.800 Base-Backbone interact. energy: -0.041 local terms energy: -162.910286 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -30.588 flat angles C4'-P-C4' energy: -29.395 flat angles P-C4'-P energy: -28.395 tors. eta vs tors. theta energy: -47.730 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -586.107768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.107768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.802190 (E_RNA) where: Base-Base interactions energy: -420.522 where: short stacking energy: -160.494 Base-Backbone interact. energy: -0.160 local terms energy: -166.120740 where: bonds (distance) C4'-P energy: -26.884 bonds (distance) P-C4' energy: -27.500 flat angles C4'-P-C4' energy: -34.079 flat angles P-C4'-P energy: -25.627 tors. eta vs tors. theta energy: -52.031 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: 4, replica: 1 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -573.121829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.121829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.744257 (E_RNA) where: Base-Base interactions energy: -427.021 where: short stacking energy: -168.410 Base-Backbone interact. energy: -0.012 local terms energy: -146.711008 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -27.943 flat angles C4'-P-C4' energy: -27.701 flat angles P-C4'-P energy: -17.697 tors. eta vs tors. theta energy: -50.088 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -575.533400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.533400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.987951 (E_RNA) where: Base-Base interactions energy: -414.026 where: short stacking energy: -162.968 Base-Backbone interact. energy: -0.007 local terms energy: -161.955064 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -32.183 flat angles C4'-P-C4' energy: -31.524 flat angles P-C4'-P energy: -20.837 tors. eta vs tors. theta energy: -52.147 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: 4 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -581.936861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.936861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.095311 (E_RNA) where: Base-Base interactions energy: -424.137 where: short stacking energy: -162.865 Base-Backbone interact. energy: -0.009 local terms energy: -157.949754 where: bonds (distance) C4'-P energy: -24.865 bonds (distance) P-C4' energy: -30.649 flat angles C4'-P-C4' energy: -33.864 flat angles P-C4'-P energy: -19.906 tors. eta vs tors. theta energy: -48.666 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -554.015579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.015579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.426678 (E_RNA) where: Base-Base interactions energy: -409.192 where: short stacking energy: -149.867 Base-Backbone interact. energy: -0.490 local terms energy: -144.744268 where: bonds (distance) C4'-P energy: -23.881 bonds (distance) P-C4' energy: -22.868 flat angles C4'-P-C4' energy: -28.259 flat angles P-C4'-P energy: -21.639 tors. eta vs tors. theta energy: -48.096 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -481.853847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.853847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.692500 (E_RNA) where: Base-Base interactions energy: -368.849 where: short stacking energy: -132.442 Base-Backbone interact. energy: -0.207 local terms energy: -118.864947 where: bonds (distance) C4'-P energy: -18.877 bonds (distance) P-C4' energy: -21.229 flat angles C4'-P-C4' energy: -23.940 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -34.506 Dist. restrs. and SS energy: 4.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.228 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -478.640974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.640974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.617357 (E_RNA) where: Base-Base interactions energy: -360.409 where: short stacking energy: -126.271 Base-Backbone interact. energy: 0.296 local terms energy: -121.504826 where: bonds (distance) C4'-P energy: -25.412 bonds (distance) P-C4' energy: -20.062 flat angles C4'-P-C4' energy: -23.912 flat angles P-C4'-P energy: -15.233 tors. eta vs tors. theta energy: -36.887 Dist. restrs. and SS energy: 2.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -393.642984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.642984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.124580 (E_RNA) where: Base-Base interactions energy: -291.045 where: short stacking energy: -87.350 Base-Backbone interact. energy: 1.376 local terms energy: -106.455226 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -17.485 flat angles C4'-P-C4' energy: -21.682 flat angles P-C4'-P energy: -14.178 tors. eta vs tors. theta energy: -30.603 Dist. restrs. and SS energy: 2.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -607.301519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.301519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.432572 (E_RNA) where: Base-Base interactions energy: -431.951 where: short stacking energy: -167.987 Base-Backbone interact. energy: -0.124 local terms energy: -175.357526 where: bonds (distance) C4'-P energy: -29.543 bonds (distance) P-C4' energy: -32.375 flat angles C4'-P-C4' energy: -34.814 flat angles P-C4'-P energy: -25.697 tors. eta vs tors. theta energy: -52.929 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: 9 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -591.445936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.445936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.753838 (E_RNA) where: Base-Base interactions energy: -427.381 where: short stacking energy: -168.318 Base-Backbone interact. energy: -0.004 local terms energy: -164.369232 where: bonds (distance) C4'-P energy: -24.076 bonds (distance) P-C4' energy: -33.009 flat angles C4'-P-C4' energy: -34.980 flat angles P-C4'-P energy: -22.125 tors. eta vs tors. theta energy: -50.179 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: 1 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -574.791389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.791389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.679204 (E_RNA) where: Base-Base interactions energy: -418.302 where: short stacking energy: -160.798 Base-Backbone interact. energy: -0.871 local terms energy: -157.041949 where: bonds (distance) C4'-P energy: -29.545 bonds (distance) P-C4' energy: -29.916 flat angles C4'-P-C4' energy: -28.625 flat angles P-C4'-P energy: -20.111 tors. eta vs tors. theta energy: -48.844 Dist. restrs. and SS energy: 0.888 (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: 438 Temperature: 1.050000 Total energy: -567.657158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.657158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.928351 (E_RNA) where: Base-Base interactions energy: -415.629 where: short stacking energy: -153.821 Base-Backbone interact. energy: -0.002 local terms energy: -152.296856 where: bonds (distance) C4'-P energy: -22.840 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -32.293 flat angles P-C4'-P energy: -20.203 tors. eta vs tors. theta energy: -50.000 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -572.964229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.964229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.165701 (E_RNA) where: Base-Base interactions energy: -419.539 where: short stacking energy: -164.497 Base-Backbone interact. energy: -0.575 local terms energy: -153.051713 where: bonds (distance) C4'-P energy: -26.099 bonds (distance) P-C4' energy: -18.166 flat angles C4'-P-C4' energy: -30.435 flat angles P-C4'-P energy: -28.389 tors. eta vs tors. theta energy: -49.962 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -557.755029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.755029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.167671 (E_RNA) where: Base-Base interactions energy: -412.218 where: short stacking energy: -160.077 Base-Backbone interact. energy: -0.006 local terms energy: -145.944319 where: bonds (distance) C4'-P energy: -21.476 bonds (distance) P-C4' energy: -21.334 flat angles C4'-P-C4' energy: -29.576 flat angles P-C4'-P energy: -23.524 tors. eta vs tors. theta energy: -50.035 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -507.818799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.818799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.578855 (E_RNA) where: Base-Base interactions energy: -374.455 where: short stacking energy: -142.991 Base-Backbone interact. energy: 1.249 local terms energy: -138.373250 where: bonds (distance) C4'-P energy: -25.306 bonds (distance) P-C4' energy: -25.846 flat angles C4'-P-C4' energy: -27.802 flat angles P-C4'-P energy: -20.616 tors. eta vs tors. theta energy: -38.804 Dist. restrs. and SS energy: 3.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -550.345201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.345201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.863962 (E_RNA) where: Base-Base interactions energy: -412.815 where: short stacking energy: -164.273 Base-Backbone interact. energy: -0.731 local terms energy: -137.318155 where: bonds (distance) C4'-P energy: -28.314 bonds (distance) P-C4' energy: -17.886 flat angles C4'-P-C4' energy: -29.900 flat angles P-C4'-P energy: -13.267 tors. eta vs tors. theta energy: -47.951 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: 9, replica: 7 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -485.180718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.180718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.428686 (E_RNA) where: Base-Base interactions energy: -369.186 where: short stacking energy: -134.504 Base-Backbone interact. energy: -0.054 local terms energy: -119.188767 where: bonds (distance) C4'-P energy: -19.731 bonds (distance) P-C4' energy: -19.724 flat angles C4'-P-C4' energy: -23.973 flat angles P-C4'-P energy: -20.198 tors. eta vs tors. theta energy: -35.564 Dist. restrs. and SS energy: 3.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -409.925936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.925936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.048954 (E_RNA) where: Base-Base interactions energy: -301.541 where: short stacking energy: -104.593 Base-Backbone interact. energy: 1.625 local terms energy: -119.132908 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -28.522 flat angles C4'-P-C4' energy: -21.778 flat angles P-C4'-P energy: -14.465 tors. eta vs tors. theta energy: -31.119 Dist. restrs. and SS energy: 9.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -587.849392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.849392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.079496 (E_RNA) where: Base-Base interactions energy: -426.594 where: short stacking energy: -163.216 Base-Backbone interact. energy: -0.000 local terms energy: -161.485265 where: bonds (distance) C4'-P energy: -26.074 bonds (distance) P-C4' energy: -27.398 flat angles C4'-P-C4' energy: -33.729 flat angles P-C4'-P energy: -23.966 tors. eta vs tors. theta energy: -50.319 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -584.429431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.429431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.845102 (E_RNA) where: Base-Base interactions energy: -427.776 where: short stacking energy: -163.893 Base-Backbone interact. energy: -0.000 local terms energy: -160.990541 where: bonds (distance) C4'-P energy: -28.724 bonds (distance) P-C4' energy: -22.052 flat angles C4'-P-C4' energy: -32.893 flat angles P-C4'-P energy: -27.593 tors. eta vs tors. theta energy: -49.730 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.922 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -576.927205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.927205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.451308 (E_RNA) where: Base-Base interactions energy: -416.612 where: short stacking energy: -164.387 Base-Backbone interact. energy: -0.020 local terms energy: -160.819154 where: bonds (distance) C4'-P energy: -24.128 bonds (distance) P-C4' energy: -32.779 flat angles C4'-P-C4' energy: -32.048 flat angles P-C4'-P energy: -23.768 tors. eta vs tors. theta energy: -48.096 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -573.095776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.095776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.317364 (E_RNA) where: Base-Base interactions energy: -422.278 where: short stacking energy: -165.079 Base-Backbone interact. energy: -0.001 local terms energy: -151.038178 where: bonds (distance) C4'-P energy: -21.053 bonds (distance) P-C4' energy: -28.584 flat angles C4'-P-C4' energy: -29.199 flat angles P-C4'-P energy: -23.567 tors. eta vs tors. theta energy: -48.635 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -554.987280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.987280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.574739 (E_RNA) where: Base-Base interactions energy: -412.378 where: short stacking energy: -161.133 Base-Backbone interact. energy: -0.002 local terms energy: -143.195439 where: bonds (distance) C4'-P energy: -26.014 bonds (distance) P-C4' energy: -21.529 flat angles C4'-P-C4' energy: -25.165 flat angles P-C4'-P energy: -21.234 tors. eta vs tors. theta energy: -49.254 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -563.985046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.985046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.130404 (E_RNA) where: Base-Base interactions energy: -407.640 where: short stacking energy: -158.764 Base-Backbone interact. energy: -0.250 local terms energy: -156.240973 where: bonds (distance) C4'-P energy: -25.237 bonds (distance) P-C4' energy: -26.284 flat angles C4'-P-C4' energy: -32.120 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -49.146 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -500.744303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.744303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.675712 (E_RNA) where: Base-Base interactions energy: -377.352 where: short stacking energy: -136.295 Base-Backbone interact. energy: 1.319 local terms energy: -126.169582 where: bonds (distance) C4'-P energy: -20.268 bonds (distance) P-C4' energy: -20.771 flat angles C4'-P-C4' energy: -27.216 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -36.964 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.528 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -496.341512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.341512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.805864 (E_RNA) where: Base-Base interactions energy: -365.396 where: short stacking energy: -136.909 Base-Backbone interact. energy: -0.655 local terms energy: -131.755394 where: bonds (distance) C4'-P energy: -23.294 bonds (distance) P-C4' energy: -29.563 flat angles C4'-P-C4' energy: -21.992 flat angles P-C4'-P energy: -15.853 tors. eta vs tors. theta energy: -41.053 Dist. restrs. and SS energy: 1.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -539.223938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.223938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.648269 (E_RNA) where: Base-Base interactions energy: -395.649 where: short stacking energy: -154.885 Base-Backbone interact. energy: -0.001 local terms energy: -143.998568 where: bonds (distance) C4'-P energy: -21.303 bonds (distance) P-C4' energy: -23.006 flat angles C4'-P-C4' energy: -33.283 flat angles P-C4'-P energy: -19.598 tors. eta vs tors. theta energy: -46.809 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: 8 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -448.701345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.701345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.521749 (E_RNA) where: Base-Base interactions energy: -344.069 where: short stacking energy: -124.350 Base-Backbone interact. energy: -2.050 local terms energy: -104.402930 where: bonds (distance) C4'-P energy: -7.012 bonds (distance) P-C4' energy: -19.748 flat angles C4'-P-C4' energy: -24.747 flat angles P-C4'-P energy: -16.551 tors. eta vs tors. theta energy: -36.345 Dist. restrs. and SS energy: 1.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -588.662498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.662498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.882521 (E_RNA) where: Base-Base interactions energy: -430.966 where: short stacking energy: -165.298 Base-Backbone interact. energy: -0.001 local terms energy: -157.915719 where: bonds (distance) C4'-P energy: -27.269 bonds (distance) P-C4' energy: -25.448 flat angles C4'-P-C4' energy: -30.762 flat angles P-C4'-P energy: -25.123 tors. eta vs tors. theta energy: -49.314 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: 1 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -592.940141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.940141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.399996 (E_RNA) where: Base-Base interactions energy: -431.891 where: short stacking energy: -165.062 Base-Backbone interact. energy: -0.001 local terms energy: -165.033553 where: bonds (distance) C4'-P energy: -27.473 bonds (distance) P-C4' energy: -27.520 flat angles C4'-P-C4' energy: -33.228 flat angles P-C4'-P energy: -28.365 tors. eta vs tors. theta energy: -48.447 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.526 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -591.154931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.154931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.486935 (E_RNA) where: Base-Base interactions energy: -420.121 where: short stacking energy: -160.342 Base-Backbone interact. energy: -0.075 local terms energy: -171.291418 where: bonds (distance) C4'-P energy: -31.154 bonds (distance) P-C4' energy: -30.204 flat angles C4'-P-C4' energy: -34.299 flat angles P-C4'-P energy: -26.434 tors. eta vs tors. theta energy: -49.201 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: 5 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -573.438538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.438538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.673893 (E_RNA) where: Base-Base interactions energy: -415.009 where: short stacking energy: -162.452 Base-Backbone interact. energy: -0.001 local terms energy: -158.663230 where: bonds (distance) C4'-P energy: -26.961 bonds (distance) P-C4' energy: -27.741 flat angles C4'-P-C4' energy: -29.770 flat angles P-C4'-P energy: -24.583 tors. eta vs tors. theta energy: -49.610 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: 4 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -568.442172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.442172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.745144 (E_RNA) where: Base-Base interactions energy: -417.784 where: short stacking energy: -160.713 Base-Backbone interact. energy: -0.855 local terms energy: -150.106350 where: bonds (distance) C4'-P energy: -29.336 bonds (distance) P-C4' energy: -21.726 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -18.456 tors. eta vs tors. theta energy: -48.628 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -558.622267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.622267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.193823 (E_RNA) where: Base-Base interactions energy: -403.241 where: short stacking energy: -150.961 Base-Backbone interact. energy: -0.214 local terms energy: -155.738820 where: bonds (distance) C4'-P energy: -29.642 bonds (distance) P-C4' energy: -31.383 flat angles C4'-P-C4' energy: -28.036 flat angles P-C4'-P energy: -20.768 tors. eta vs tors. theta energy: -45.908 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -501.458862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.458862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.190389 (E_RNA) where: Base-Base interactions energy: -371.925 where: short stacking energy: -131.242 Base-Backbone interact. energy: -0.476 local terms energy: -133.134990 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -19.150 flat angles C4'-P-C4' energy: -28.488 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -40.774 Dist. restrs. and SS energy: 3.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -487.523628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.523628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.661562 (E_RNA) where: Base-Base interactions energy: -359.128 where: short stacking energy: -134.598 Base-Backbone interact. energy: -0.510 local terms energy: -132.023357 where: bonds (distance) C4'-P energy: -27.451 bonds (distance) P-C4' energy: -26.993 flat angles C4'-P-C4' energy: -22.306 flat angles P-C4'-P energy: -18.853 tors. eta vs tors. theta energy: -36.420 Dist. restrs. and SS energy: 4.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -492.451569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.451569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.360969 (E_RNA) where: Base-Base interactions energy: -369.702 where: short stacking energy: -136.588 Base-Backbone interact. energy: 1.038 local terms energy: -126.696444 where: bonds (distance) C4'-P energy: -19.991 bonds (distance) P-C4' energy: -21.916 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -16.771 tors. eta vs tors. theta energy: -38.420 Dist. restrs. and SS energy: 2.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -536.030578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.030578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.192831 (E_RNA) where: Base-Base interactions energy: -392.430 where: short stacking energy: -148.389 Base-Backbone interact. energy: -0.011 local terms energy: -143.751768 where: bonds (distance) C4'-P energy: -17.508 bonds (distance) P-C4' energy: -24.068 flat angles C4'-P-C4' energy: -35.316 flat angles P-C4'-P energy: -19.811 tors. eta vs tors. theta energy: -47.049 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -594.577106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.577106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.790281 (E_RNA) where: Base-Base interactions energy: -434.300 where: short stacking energy: -169.769 Base-Backbone interact. energy: -0.004 local terms energy: -160.486869 where: bonds (distance) C4'-P energy: -24.527 bonds (distance) P-C4' energy: -27.844 flat angles C4'-P-C4' energy: -32.210 flat angles P-C4'-P energy: -25.560 tors. eta vs tors. theta energy: -50.346 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -581.682367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.682367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.975358 (E_RNA) where: Base-Base interactions energy: -418.934 where: short stacking energy: -156.503 Base-Backbone interact. energy: -0.418 local terms energy: -162.622949 where: bonds (distance) C4'-P energy: -29.503 bonds (distance) P-C4' energy: -30.033 flat angles C4'-P-C4' energy: -33.701 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -47.054 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: 1 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -579.484306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.484306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.739131 (E_RNA) where: Base-Base interactions energy: -422.121 where: short stacking energy: -164.108 Base-Backbone interact. energy: -0.002 local terms energy: -157.616212 where: bonds (distance) C4'-P energy: -27.438 bonds (distance) P-C4' energy: -26.455 flat angles C4'-P-C4' energy: -32.311 flat angles P-C4'-P energy: -22.976 tors. eta vs tors. theta energy: -48.437 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -576.110971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.110971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.449270 (E_RNA) where: Base-Base interactions energy: -419.683 where: short stacking energy: -161.547 Base-Backbone interact. energy: -0.001 local terms energy: -156.765602 where: bonds (distance) C4'-P energy: -27.902 bonds (distance) P-C4' energy: -26.200 flat angles C4'-P-C4' energy: -32.610 flat angles P-C4'-P energy: -22.825 tors. eta vs tors. theta energy: -47.228 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: 4 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -565.107255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.107255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.417226 (E_RNA) where: Base-Base interactions energy: -416.382 where: short stacking energy: -160.652 Base-Backbone interact. energy: -0.868 local terms energy: -148.167118 where: bonds (distance) C4'-P energy: -22.284 bonds (distance) P-C4' energy: -16.974 flat angles C4'-P-C4' energy: -34.496 flat angles P-C4'-P energy: -25.623 tors. eta vs tors. theta energy: -48.790 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -562.860486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.860486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.327078 (E_RNA) where: Base-Base interactions energy: -416.507 where: short stacking energy: -162.837 Base-Backbone interact. energy: -0.001 local terms energy: -147.961232 where: bonds (distance) C4'-P energy: -22.965 bonds (distance) P-C4' energy: -31.804 flat angles C4'-P-C4' energy: -29.539 flat angles P-C4'-P energy: -14.032 tors. eta vs tors. theta energy: -49.621 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.142 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -494.756892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.756892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.498993 (E_RNA) where: Base-Base interactions energy: -358.527 where: short stacking energy: -131.668 Base-Backbone interact. energy: -1.103 local terms energy: -139.869697 where: bonds (distance) C4'-P energy: -28.235 bonds (distance) P-C4' energy: -21.433 flat angles C4'-P-C4' energy: -34.042 flat angles P-C4'-P energy: -20.684 tors. eta vs tors. theta energy: -35.476 Dist. restrs. and SS energy: 4.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -499.386936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.386936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.051325 (E_RNA) where: Base-Base interactions energy: -374.336 where: short stacking energy: -144.427 Base-Backbone interact. energy: 1.006 local terms energy: -129.721189 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -22.192 flat angles C4'-P-C4' energy: -23.452 flat angles P-C4'-P energy: -19.907 tors. eta vs tors. theta energy: -40.395 Dist. restrs. and SS energy: 3.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -501.951111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.951111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.420285 (E_RNA) where: Base-Base interactions energy: -369.966 where: short stacking energy: -135.092 Base-Backbone interact. energy: 1.873 local terms energy: -135.327145 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -26.799 flat angles C4'-P-C4' energy: -28.140 flat angles P-C4'-P energy: -18.267 tors. eta vs tors. theta energy: -36.665 Dist. restrs. and SS energy: 1.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -529.956170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.956170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.692791 (E_RNA) where: Base-Base interactions energy: -392.672 where: short stacking energy: -150.766 Base-Backbone interact. energy: -0.002 local terms energy: -138.019490 where: bonds (distance) C4'-P energy: -20.945 bonds (distance) P-C4' energy: -22.742 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -16.780 tors. eta vs tors. theta energy: -46.854 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -594.034589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.034589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.331275 (E_RNA) where: Base-Base interactions energy: -430.762 where: short stacking energy: -164.959 Base-Backbone interact. energy: -0.000 local terms energy: -163.568679 where: bonds (distance) C4'-P energy: -29.915 bonds (distance) P-C4' energy: -28.374 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -25.424 tors. eta vs tors. theta energy: -48.268 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -584.604237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.604237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.023497 (E_RNA) where: Base-Base interactions energy: -424.068 where: short stacking energy: -166.893 Base-Backbone interact. energy: -0.030 local terms energy: -160.925652 where: bonds (distance) C4'-P energy: -29.054 bonds (distance) P-C4' energy: -27.078 flat angles C4'-P-C4' energy: -31.348 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -50.684 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -581.825883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.825883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.913876 (E_RNA) where: Base-Base interactions energy: -429.308 where: short stacking energy: -167.475 Base-Backbone interact. energy: -0.000 local terms energy: -153.444572 where: bonds (distance) C4'-P energy: -22.042 bonds (distance) P-C4' energy: -29.452 flat angles C4'-P-C4' energy: -33.343 flat angles P-C4'-P energy: -20.911 tors. eta vs tors. theta energy: -47.696 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.839 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -576.256479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.256479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.718332 (E_RNA) where: Base-Base interactions energy: -417.578 where: short stacking energy: -156.856 Base-Backbone interact. energy: -0.001 local terms energy: -159.138787 where: bonds (distance) C4'-P energy: -26.832 bonds (distance) P-C4' energy: -28.324 flat angles C4'-P-C4' energy: -28.761 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: -51.188 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -568.865218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.865218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.161607 (E_RNA) where: Base-Base interactions energy: -415.527 where: short stacking energy: -164.032 Base-Backbone interact. energy: -0.001 local terms energy: -153.633478 where: bonds (distance) C4'-P energy: -23.088 bonds (distance) P-C4' energy: -23.125 flat angles C4'-P-C4' energy: -30.781 flat angles P-C4'-P energy: -26.364 tors. eta vs tors. theta energy: -50.276 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: 2 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -569.816300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.816300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.018589 (E_RNA) where: Base-Base interactions energy: -416.899 where: short stacking energy: -157.846 Base-Backbone interact. energy: -0.487 local terms energy: -152.771376 where: bonds (distance) C4'-P energy: -24.532 bonds (distance) P-C4' energy: -29.554 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -17.796 tors. eta vs tors. theta energy: -51.061 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -508.344124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.344124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.852238 (E_RNA) where: Base-Base interactions energy: -378.747 where: short stacking energy: -143.026 Base-Backbone interact. energy: 0.781 local terms energy: -131.886805 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -18.535 flat angles C4'-P-C4' energy: -27.973 flat angles P-C4'-P energy: -21.360 tors. eta vs tors. theta energy: -38.178 Dist. restrs. and SS energy: 1.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -487.396347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.396347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.314556 (E_RNA) where: Base-Base interactions energy: -379.143 where: short stacking energy: -138.470 Base-Backbone interact. energy: 2.824 local terms energy: -113.995039 where: bonds (distance) C4'-P energy: -17.990 bonds (distance) P-C4' energy: -19.612 flat angles C4'-P-C4' energy: -25.981 flat angles P-C4'-P energy: -15.548 tors. eta vs tors. theta energy: -34.864 Dist. restrs. and SS energy: 2.918 (S_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: -536.765014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.765014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.120676 (E_RNA) where: Base-Base interactions energy: -408.580 where: short stacking energy: -157.428 Base-Backbone interact. energy: -0.006 local terms energy: -128.534804 where: bonds (distance) C4'-P energy: -19.026 bonds (distance) P-C4' energy: -18.327 flat angles C4'-P-C4' energy: -28.964 flat angles P-C4'-P energy: -15.345 tors. eta vs tors. theta energy: -46.872 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -485.501009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.501009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.038371 (E_RNA) where: Base-Base interactions energy: -369.409 where: short stacking energy: -136.859 Base-Backbone interact. energy: 1.064 local terms energy: -119.693671 where: bonds (distance) C4'-P energy: -14.278 bonds (distance) P-C4' energy: -20.679 flat angles C4'-P-C4' energy: -27.489 flat angles P-C4'-P energy: -20.064 tors. eta vs tors. theta energy: -37.184 Dist. restrs. and SS energy: 2.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -592.443090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.443090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.610562 (E_RNA) where: Base-Base interactions energy: -428.315 where: short stacking energy: -169.253 Base-Backbone interact. energy: -0.043 local terms energy: -164.253224 where: bonds (distance) C4'-P energy: -29.130 bonds (distance) P-C4' energy: -29.348 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -26.328 tors. eta vs tors. theta energy: -47.651 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: 9 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -594.151270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.151270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.484218 (E_RNA) where: Base-Base interactions energy: -429.860 where: short stacking energy: -165.264 Base-Backbone interact. energy: -0.044 local terms energy: -164.580227 where: bonds (distance) C4'-P energy: -22.080 bonds (distance) P-C4' energy: -35.319 flat angles C4'-P-C4' energy: -31.950 flat angles P-C4'-P energy: -25.060 tors. eta vs tors. theta energy: -50.172 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -583.651442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.651442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.109113 (E_RNA) where: Base-Base interactions energy: -426.875 where: short stacking energy: -162.680 Base-Backbone interact. energy: -0.157 local terms energy: -157.077352 where: bonds (distance) C4'-P energy: -28.881 bonds (distance) P-C4' energy: -24.961 flat angles C4'-P-C4' energy: -30.551 flat angles P-C4'-P energy: -25.331 tors. eta vs tors. theta energy: -47.354 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -576.143173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.143173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.532207 (E_RNA) where: Base-Base interactions energy: -418.610 where: short stacking energy: -159.152 Base-Backbone interact. energy: -0.158 local terms energy: -157.764221 where: bonds (distance) C4'-P energy: -22.493 bonds (distance) P-C4' energy: -29.332 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -25.438 tors. eta vs tors. theta energy: -50.505 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: 4 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -566.921414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.921414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.107959 (E_RNA) where: Base-Base interactions energy: -414.174 where: short stacking energy: -156.850 Base-Backbone interact. energy: -0.824 local terms energy: -152.124332 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -24.153 flat angles C4'-P-C4' energy: -32.729 flat angles P-C4'-P energy: -21.041 tors. eta vs tors. theta energy: -48.342 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -554.175213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.175213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.613161 (E_RNA) where: Base-Base interactions energy: -407.581 where: short stacking energy: -154.069 Base-Backbone interact. energy: -0.129 local terms energy: -146.903323 where: bonds (distance) C4'-P energy: -25.211 bonds (distance) P-C4' energy: -21.706 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -21.203 tors. eta vs tors. theta energy: -48.932 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -505.992214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.992214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.104754 (E_RNA) where: Base-Base interactions energy: -365.664 where: short stacking energy: -135.691 Base-Backbone interact. energy: 2.020 local terms energy: -145.460806 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -29.511 flat angles C4'-P-C4' energy: -26.074 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -43.358 Dist. restrs. and SS energy: 3.113 (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: 6 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -535.575446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.575446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.774586 (E_RNA) where: Base-Base interactions energy: -397.514 where: short stacking energy: -153.471 Base-Backbone interact. energy: -0.576 local terms energy: -137.684145 where: bonds (distance) C4'-P energy: -20.646 bonds (distance) P-C4' energy: -20.726 flat angles C4'-P-C4' energy: -28.231 flat angles P-C4'-P energy: -19.193 tors. eta vs tors. theta energy: -48.888 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -488.194173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.194173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.572828 (E_RNA) where: Base-Base interactions energy: -357.374 where: short stacking energy: -120.565 Base-Backbone interact. energy: 1.626 local terms energy: -132.825116 where: bonds (distance) C4'-P energy: -22.173 bonds (distance) P-C4' energy: -24.905 flat angles C4'-P-C4' energy: -25.497 flat angles P-C4'-P energy: -21.635 tors. eta vs tors. theta energy: -38.615 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: 10, replica: 8 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -469.769386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.769386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.459333 (E_RNA) where: Base-Base interactions energy: -352.699 where: short stacking energy: -132.751 Base-Backbone interact. energy: 0.064 local terms energy: -120.824223 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -15.893 flat angles C4'-P-C4' energy: -24.199 flat angles P-C4'-P energy: -16.863 tors. eta vs tors. theta energy: -36.438 Dist. restrs. and SS energy: 3.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -597.099951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.099951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.534490 (E_RNA) where: Base-Base interactions energy: -434.529 where: short stacking energy: -170.273 Base-Backbone interact. energy: -0.004 local terms energy: -163.002121 where: bonds (distance) C4'-P energy: -25.008 bonds (distance) P-C4' energy: -30.443 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -24.915 tors. eta vs tors. theta energy: -52.136 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: 3 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -589.380925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.380925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.624279 (E_RNA) where: Base-Base interactions energy: -418.149 where: short stacking energy: -158.418 Base-Backbone interact. energy: -0.001 local terms energy: -171.474481 where: bonds (distance) C4'-P energy: -28.021 bonds (distance) P-C4' energy: -34.683 flat angles C4'-P-C4' energy: -33.295 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -50.029 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -584.775833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.775833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.865119 (E_RNA) where: Base-Base interactions energy: -429.024 where: short stacking energy: -163.078 Base-Backbone interact. energy: -0.157 local terms energy: -156.398658 where: bonds (distance) C4'-P energy: -24.428 bonds (distance) P-C4' energy: -30.461 flat angles C4'-P-C4' energy: -31.898 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: -48.210 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.714 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -572.232735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.232735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.839609 (E_RNA) where: Base-Base interactions energy: -419.611 where: short stacking energy: -159.456 Base-Backbone interact. energy: -0.003 local terms energy: -153.225944 where: bonds (distance) C4'-P energy: -28.403 bonds (distance) P-C4' energy: -21.492 flat angles C4'-P-C4' energy: -29.062 flat angles P-C4'-P energy: -23.070 tors. eta vs tors. theta energy: -51.198 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -557.951956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.951956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.672202 (E_RNA) where: Base-Base interactions energy: -405.649 where: short stacking energy: -156.343 Base-Backbone interact. energy: -0.528 local terms energy: -152.494960 where: bonds (distance) C4'-P energy: -23.536 bonds (distance) P-C4' energy: -25.458 flat angles C4'-P-C4' energy: -31.051 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -49.115 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: 6, replica: 4 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -553.102138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.102138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.470452 (E_RNA) where: Base-Base interactions energy: -413.482 where: short stacking energy: -156.206 Base-Backbone interact. energy: -0.054 local terms energy: -139.934018 where: bonds (distance) C4'-P energy: -28.554 bonds (distance) P-C4' energy: -22.836 flat angles C4'-P-C4' energy: -24.690 flat angles P-C4'-P energy: -14.278 tors. eta vs tors. theta energy: -49.575 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -536.181208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.181208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.640840 (E_RNA) where: Base-Base interactions energy: -395.442 where: short stacking energy: -149.549 Base-Backbone interact. energy: -0.044 local terms energy: -141.154510 where: bonds (distance) C4'-P energy: -20.637 bonds (distance) P-C4' energy: -22.869 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -45.858 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -510.078240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.078240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.996174 (E_RNA) where: Base-Base interactions energy: -371.949 where: short stacking energy: -139.438 Base-Backbone interact. energy: 2.641 local terms energy: -145.688327 where: bonds (distance) C4'-P energy: -25.039 bonds (distance) P-C4' energy: -32.260 flat angles C4'-P-C4' energy: -29.176 flat angles P-C4'-P energy: -21.440 tors. eta vs tors. theta energy: -37.774 Dist. restrs. and SS energy: 4.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -489.670786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.670786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.586278 (E_RNA) where: Base-Base interactions energy: -369.156 where: short stacking energy: -138.530 Base-Backbone interact. energy: 3.959 local terms energy: -125.389458 where: bonds (distance) C4'-P energy: -21.487 bonds (distance) P-C4' energy: -15.126 flat angles C4'-P-C4' energy: -25.308 flat angles P-C4'-P energy: -22.819 tors. eta vs tors. theta energy: -40.650 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -473.399550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.399550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.161921 (E_RNA) where: Base-Base interactions energy: -360.002 where: short stacking energy: -138.398 Base-Backbone interact. energy: 0.747 local terms energy: -119.907747 where: bonds (distance) C4'-P energy: -14.237 bonds (distance) P-C4' energy: -22.476 flat angles C4'-P-C4' energy: -29.657 flat angles P-C4'-P energy: -16.961 tors. eta vs tors. theta energy: -36.577 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: 1, replica: 9 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -588.462935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.462935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.603732 (E_RNA) where: Base-Base interactions energy: -432.753 where: short stacking energy: -164.961 Base-Backbone interact. energy: -0.001 local terms energy: -155.849645 where: bonds (distance) C4'-P energy: -23.255 bonds (distance) P-C4' energy: -26.710 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -24.206 tors. eta vs tors. theta energy: -51.127 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -594.435607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.435607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.919879 (E_RNA) where: Base-Base interactions energy: -433.780 where: short stacking energy: -164.529 Base-Backbone interact. energy: -0.001 local terms energy: -161.484152 where: bonds (distance) C4'-P energy: -21.653 bonds (distance) P-C4' energy: -27.735 flat angles C4'-P-C4' energy: -34.741 flat angles P-C4'-P energy: -27.263 tors. eta vs tors. theta energy: -50.091 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -589.599545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.599545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.681919 (E_RNA) where: Base-Base interactions energy: -429.893 where: short stacking energy: -165.373 Base-Backbone interact. energy: -0.002 local terms energy: -159.787592 where: bonds (distance) C4'-P energy: -26.309 bonds (distance) P-C4' energy: -24.012 flat angles C4'-P-C4' energy: -33.647 flat angles P-C4'-P energy: -24.641 tors. eta vs tors. theta energy: -51.178 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: 445 Temperature: 1.050000 Total energy: -584.817306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.817306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.107696 (E_RNA) where: Base-Base interactions energy: -420.741 where: short stacking energy: -167.032 Base-Backbone interact. energy: -0.041 local terms energy: -164.325402 where: bonds (distance) C4'-P energy: -25.530 bonds (distance) P-C4' energy: -27.670 flat angles C4'-P-C4' energy: -33.466 flat angles P-C4'-P energy: -25.610 tors. eta vs tors. theta energy: -52.049 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -566.288822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.288822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.709525 (E_RNA) where: Base-Base interactions energy: -413.196 where: short stacking energy: -159.647 Base-Backbone interact. energy: -0.004 local terms energy: -153.509533 where: bonds (distance) C4'-P energy: -26.505 bonds (distance) P-C4' energy: -27.926 flat angles C4'-P-C4' energy: -25.608 flat angles P-C4'-P energy: -22.073 tors. eta vs tors. theta energy: -51.398 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -558.474378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.474378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.672878 (E_RNA) where: Base-Base interactions energy: -416.438 where: short stacking energy: -163.683 Base-Backbone interact. energy: -0.004 local terms energy: -143.231020 where: bonds (distance) C4'-P energy: -21.065 bonds (distance) P-C4' energy: -27.266 flat angles C4'-P-C4' energy: -22.837 flat angles P-C4'-P energy: -24.410 tors. eta vs tors. theta energy: -47.654 Dist. restrs. and SS energy: 1.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -548.335704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.335704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.714180 (E_RNA) where: Base-Base interactions energy: -397.115 where: short stacking energy: -146.996 Base-Backbone interact. energy: -0.002 local terms energy: -151.597381 where: bonds (distance) C4'-P energy: -25.476 bonds (distance) P-C4' energy: -24.065 flat angles C4'-P-C4' energy: -29.310 flat angles P-C4'-P energy: -24.805 tors. eta vs tors. theta energy: -47.941 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -502.121934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.121934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.988671 (E_RNA) where: Base-Base interactions energy: -365.714 where: short stacking energy: -132.145 Base-Backbone interact. energy: 0.166 local terms energy: -137.440583 where: bonds (distance) C4'-P energy: -25.567 bonds (distance) P-C4' energy: -25.502 flat angles C4'-P-C4' energy: -24.025 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -40.883 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: 8 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -490.645479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.645479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.115895 (E_RNA) where: Base-Base interactions energy: -356.745 where: short stacking energy: -129.278 Base-Backbone interact. energy: -0.216 local terms energy: -135.154001 where: bonds (distance) C4'-P energy: -22.117 bonds (distance) P-C4' energy: -25.034 flat angles C4'-P-C4' energy: -25.021 flat angles P-C4'-P energy: -25.362 tors. eta vs tors. theta energy: -37.621 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: 10 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -480.377660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.377660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.919129 (E_RNA) where: Base-Base interactions energy: -354.740 where: short stacking energy: -125.886 Base-Backbone interact. energy: -1.357 local terms energy: -124.822258 where: bonds (distance) C4'-P energy: -18.758 bonds (distance) P-C4' energy: -21.403 flat angles C4'-P-C4' energy: -28.278 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -35.660 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -594.090705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.090705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.166886 (E_RNA) where: Base-Base interactions energy: -424.418 where: short stacking energy: -161.256 Base-Backbone interact. energy: -0.001 local terms energy: -169.747342 where: bonds (distance) C4'-P energy: -31.157 bonds (distance) P-C4' energy: -27.284 flat angles C4'-P-C4' energy: -33.914 flat angles P-C4'-P energy: -27.009 tors. eta vs tors. theta energy: -50.384 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -581.973073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.973073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.370160 (E_RNA) where: Base-Base interactions energy: -418.256 where: short stacking energy: -160.928 Base-Backbone interact. energy: -0.015 local terms energy: -164.099508 where: bonds (distance) C4'-P energy: -28.198 bonds (distance) P-C4' energy: -27.711 flat angles C4'-P-C4' energy: -32.066 flat angles P-C4'-P energy: -29.024 tors. eta vs tors. theta energy: -47.100 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -575.162579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.162579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.350791 (E_RNA) where: Base-Base interactions energy: -425.052 where: short stacking energy: -165.417 Base-Backbone interact. energy: -0.527 local terms energy: -149.771484 where: bonds (distance) C4'-P energy: -24.538 bonds (distance) P-C4' energy: -23.623 flat angles C4'-P-C4' energy: -28.111 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: -51.564 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: 446 Temperature: 1.050000 Total energy: -569.829037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.829037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.233073 (E_RNA) where: Base-Base interactions energy: -421.437 where: short stacking energy: -161.667 Base-Backbone interact. energy: -0.011 local terms energy: -148.785004 where: bonds (distance) C4'-P energy: -22.043 bonds (distance) P-C4' energy: -25.583 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: -50.253 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: 4 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -551.589996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.589996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.065562 (E_RNA) where: Base-Base interactions energy: -408.031 where: short stacking energy: -150.926 Base-Backbone interact. energy: -0.241 local terms energy: -143.793668 where: bonds (distance) C4'-P energy: -24.135 bonds (distance) P-C4' energy: -31.145 flat angles C4'-P-C4' energy: -22.787 flat angles P-C4'-P energy: -17.613 tors. eta vs tors. theta energy: -48.114 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -563.177014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.177014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.623846 (E_RNA) where: Base-Base interactions energy: -419.261 where: short stacking energy: -161.211 Base-Backbone interact. energy: -0.001 local terms energy: -144.361791 where: bonds (distance) C4'-P energy: -18.850 bonds (distance) P-C4' energy: -28.610 flat angles C4'-P-C4' energy: -28.531 flat angles P-C4'-P energy: -18.084 tors. eta vs tors. theta energy: -50.287 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -552.896329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.896329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.277638 (E_RNA) where: Base-Base interactions energy: -407.130 where: short stacking energy: -153.491 Base-Backbone interact. energy: -0.001 local terms energy: -146.146058 where: bonds (distance) C4'-P energy: -29.013 bonds (distance) P-C4' energy: -23.815 flat angles C4'-P-C4' energy: -26.414 flat angles P-C4'-P energy: -18.893 tors. eta vs tors. theta energy: -48.011 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -497.379405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.379405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.800897 (E_RNA) where: Base-Base interactions energy: -363.765 where: short stacking energy: -135.693 Base-Backbone interact. energy: -0.292 local terms energy: -134.743923 where: bonds (distance) C4'-P energy: -21.862 bonds (distance) P-C4' energy: -24.072 flat angles C4'-P-C4' energy: -25.541 flat angles P-C4'-P energy: -22.846 tors. eta vs tors. theta energy: -40.423 Dist. restrs. and SS energy: 1.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -492.077562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.077562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.469949 (E_RNA) where: Base-Base interactions energy: -360.993 where: short stacking energy: -133.261 Base-Backbone interact. energy: -0.250 local terms energy: -132.226399 where: bonds (distance) C4'-P energy: -27.076 bonds (distance) P-C4' energy: -24.261 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -9.310 tors. eta vs tors. theta energy: -40.150 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: 10, replica: 8 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -454.476602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.476602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.708938 (E_RNA) where: Base-Base interactions energy: -337.705 where: short stacking energy: -117.982 Base-Backbone interact. energy: 0.592 local terms energy: -118.596785 where: bonds (distance) C4'-P energy: -17.745 bonds (distance) P-C4' energy: -25.137 flat angles C4'-P-C4' energy: -29.764 flat angles P-C4'-P energy: -11.359 tors. eta vs tors. theta energy: -34.591 Dist. restrs. and SS energy: 1.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -592.486063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.486063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.599542 (E_RNA) where: Base-Base interactions energy: -425.866 where: short stacking energy: -159.047 Base-Backbone interact. energy: -0.000 local terms energy: -166.732987 where: bonds (distance) C4'-P energy: -20.805 bonds (distance) P-C4' energy: -32.904 flat angles C4'-P-C4' energy: -35.661 flat angles P-C4'-P energy: -25.353 tors. eta vs tors. theta energy: -52.010 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: 447 Temperature: 0.950000 Total energy: -586.679299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.679299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.095448 (E_RNA) where: Base-Base interactions energy: -427.088 where: short stacking energy: -166.307 Base-Backbone interact. energy: -0.262 local terms energy: -159.746033 where: bonds (distance) C4'-P energy: -28.088 bonds (distance) P-C4' energy: -24.572 flat angles C4'-P-C4' energy: -33.585 flat angles P-C4'-P energy: -24.037 tors. eta vs tors. theta energy: -49.464 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -574.926278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.926278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.157569 (E_RNA) where: Base-Base interactions energy: -417.401 where: short stacking energy: -155.248 Base-Backbone interact. energy: -0.006 local terms energy: -157.749812 where: bonds (distance) C4'-P energy: -24.480 bonds (distance) P-C4' energy: -30.988 flat angles C4'-P-C4' energy: -32.243 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -48.621 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -580.897929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.897929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.131585 (E_RNA) where: Base-Base interactions energy: -423.733 where: short stacking energy: -166.079 Base-Backbone interact. energy: -0.001 local terms energy: -157.397522 where: bonds (distance) C4'-P energy: -27.259 bonds (distance) P-C4' energy: -26.992 flat angles C4'-P-C4' energy: -29.946 flat angles P-C4'-P energy: -23.101 tors. eta vs tors. theta energy: -50.099 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: 4 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -568.744993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.744993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.420128 (E_RNA) where: Base-Base interactions energy: -418.836 where: short stacking energy: -163.383 Base-Backbone interact. energy: -0.575 local terms energy: -150.008914 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -27.364 flat angles C4'-P-C4' energy: -28.995 flat angles P-C4'-P energy: -20.878 tors. eta vs tors. theta energy: -48.550 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: 6, replica: 2 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -566.591587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.591587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.531500 (E_RNA) where: Base-Base interactions energy: -416.419 where: short stacking energy: -157.715 Base-Backbone interact. energy: -0.413 local terms energy: -150.699669 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -22.071 flat angles C4'-P-C4' energy: -29.998 flat angles P-C4'-P energy: -22.741 tors. eta vs tors. theta energy: -48.401 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -563.582748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.582748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.733113 (E_RNA) where: Base-Base interactions energy: -418.036 where: short stacking energy: -157.392 Base-Backbone interact. energy: -0.240 local terms energy: -145.457231 where: bonds (distance) C4'-P energy: -25.665 bonds (distance) P-C4' energy: -25.895 flat angles C4'-P-C4' energy: -26.277 flat angles P-C4'-P energy: -19.469 tors. eta vs tors. theta energy: -48.151 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -507.937865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.937865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.110449 (E_RNA) where: Base-Base interactions energy: -371.939 where: short stacking energy: -132.611 Base-Backbone interact. energy: 3.858 local terms energy: -141.029093 where: bonds (distance) C4'-P energy: -27.032 bonds (distance) P-C4' energy: -29.942 flat angles C4'-P-C4' energy: -30.230 flat angles P-C4'-P energy: -15.718 tors. eta vs tors. theta energy: -38.106 Dist. restrs. and SS energy: 1.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -476.671793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.671793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.711880 (E_RNA) where: Base-Base interactions energy: -350.316 where: short stacking energy: -116.846 Base-Backbone interact. energy: -0.684 local terms energy: -126.711767 where: bonds (distance) C4'-P energy: -19.677 bonds (distance) P-C4' energy: -24.862 flat angles C4'-P-C4' energy: -27.005 flat angles P-C4'-P energy: -18.736 tors. eta vs tors. theta energy: -36.431 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -476.547371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.547371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.632329 (E_RNA) where: Base-Base interactions energy: -348.498 where: short stacking energy: -133.257 Base-Backbone interact. energy: -0.325 local terms energy: -133.809699 where: bonds (distance) C4'-P energy: -27.487 bonds (distance) P-C4' energy: -25.087 flat angles C4'-P-C4' energy: -23.906 flat angles P-C4'-P energy: -15.994 tors. eta vs tors. theta energy: -41.336 Dist. restrs. and SS energy: 6.085 (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: 9 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -591.925121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.925121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.375452 (E_RNA) where: Base-Base interactions energy: -429.252 where: short stacking energy: -163.441 Base-Backbone interact. energy: -0.632 local terms energy: -162.491787 where: bonds (distance) C4'-P energy: -28.964 bonds (distance) P-C4' energy: -25.137 flat angles C4'-P-C4' energy: -32.662 flat angles P-C4'-P energy: -24.729 tors. eta vs tors. theta energy: -51.000 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: 2, replica: 5 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -593.054363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.054363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.125805 (E_RNA) where: Base-Base interactions energy: -433.405 where: short stacking energy: -166.836 Base-Backbone interact. energy: -0.005 local terms energy: -159.716217 where: bonds (distance) C4'-P energy: -21.847 bonds (distance) P-C4' energy: -27.183 flat angles C4'-P-C4' energy: -35.356 flat angles P-C4'-P energy: -24.265 tors. eta vs tors. theta energy: -51.066 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -581.890342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.890342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.430116 (E_RNA) where: Base-Base interactions energy: -432.734 where: short stacking energy: -164.296 Base-Backbone interact. energy: -0.041 local terms energy: -149.654265 where: bonds (distance) C4'-P energy: -23.459 bonds (distance) P-C4' energy: -23.554 flat angles C4'-P-C4' energy: -33.234 flat angles P-C4'-P energy: -19.550 tors. eta vs tors. theta energy: -49.857 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -577.432726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.432726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.126704 (E_RNA) where: Base-Base interactions energy: -416.064 where: short stacking energy: -160.293 Base-Backbone interact. energy: 0.346 local terms energy: -162.408595 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -32.143 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -26.274 tors. eta vs tors. theta energy: -50.484 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: 448 Temperature: 1.100000 Total energy: -570.111113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.111113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.492737 (E_RNA) where: Base-Base interactions energy: -417.087 where: short stacking energy: -158.466 Base-Backbone interact. energy: -0.001 local terms energy: -153.500285 where: bonds (distance) C4'-P energy: -25.671 bonds (distance) P-C4' energy: -25.249 flat angles C4'-P-C4' energy: -30.695 flat angles P-C4'-P energy: -23.531 tors. eta vs tors. theta energy: -48.354 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -545.015464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.015464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.225329 (E_RNA) where: Base-Base interactions energy: -409.264 where: short stacking energy: -152.200 Base-Backbone interact. energy: -0.004 local terms energy: -135.956929 where: bonds (distance) C4'-P energy: -23.085 bonds (distance) P-C4' energy: -19.912 flat angles C4'-P-C4' energy: -24.899 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -47.555 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -549.791288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.791288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.946418 (E_RNA) where: Base-Base interactions energy: -426.057 where: short stacking energy: -163.868 Base-Backbone interact. energy: -0.156 local terms energy: -123.732922 where: bonds (distance) C4'-P energy: -20.875 bonds (distance) P-C4' energy: -7.911 flat angles C4'-P-C4' energy: -26.262 flat angles P-C4'-P energy: -20.177 tors. eta vs tors. theta energy: -48.507 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -492.215580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.215580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.194749 (E_RNA) where: Base-Base interactions energy: -358.327 where: short stacking energy: -126.806 Base-Backbone interact. energy: -0.048 local terms energy: -136.819394 where: bonds (distance) C4'-P energy: -21.227 bonds (distance) P-C4' energy: -29.483 flat angles C4'-P-C4' energy: -31.304 flat angles P-C4'-P energy: -16.106 tors. eta vs tors. theta energy: -38.699 Dist. restrs. and SS energy: 2.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -486.491606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.491606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.322430 (E_RNA) where: Base-Base interactions energy: -356.376 where: short stacking energy: -128.759 Base-Backbone interact. energy: -0.107 local terms energy: -130.839850 where: bonds (distance) C4'-P energy: -21.736 bonds (distance) P-C4' energy: -24.744 flat angles C4'-P-C4' energy: -25.369 flat angles P-C4'-P energy: -19.856 tors. eta vs tors. theta energy: -39.135 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: 10, replica: 10 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -480.670501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.670501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.880301 (E_RNA) where: Base-Base interactions energy: -344.463 where: short stacking energy: -120.733 Base-Backbone interact. energy: -0.232 local terms energy: -138.186048 where: bonds (distance) C4'-P energy: -30.310 bonds (distance) P-C4' energy: -22.594 flat angles C4'-P-C4' energy: -25.413 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -37.769 Dist. restrs. and SS energy: 2.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -579.268536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.268536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.501345 (E_RNA) where: Base-Base interactions energy: -424.927 where: short stacking energy: -163.386 Base-Backbone interact. energy: -0.002 local terms energy: -154.572685 where: bonds (distance) C4'-P energy: -23.160 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -32.431 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -48.454 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: 3 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -590.313504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.313504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.504213 (E_RNA) where: Base-Base interactions energy: -427.767 where: short stacking energy: -166.084 Base-Backbone interact. energy: -0.007 local terms energy: -162.730203 where: bonds (distance) C4'-P energy: -30.134 bonds (distance) P-C4' energy: -24.592 flat angles C4'-P-C4' energy: -31.211 flat angles P-C4'-P energy: -27.715 tors. eta vs tors. theta energy: -49.078 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: 449 Temperature: 1.000000 Total energy: -584.448018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.448018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.746354 (E_RNA) where: Base-Base interactions energy: -418.924 where: short stacking energy: -160.334 Base-Backbone interact. energy: -0.002 local terms energy: -166.920456 where: bonds (distance) C4'-P energy: -24.973 bonds (distance) P-C4' energy: -32.693 flat angles C4'-P-C4' energy: -28.994 flat angles P-C4'-P energy: -28.274 tors. eta vs tors. theta energy: -51.986 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.100 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -575.136787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.136787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.527792 (E_RNA) where: Base-Base interactions energy: -416.778 where: short stacking energy: -161.228 Base-Backbone interact. energy: -0.002 local terms energy: -158.747698 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -27.749 flat angles C4'-P-C4' energy: -31.379 flat angles P-C4'-P energy: -25.722 tors. eta vs tors. theta energy: -48.727 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: 1 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -566.599293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.599293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.079153 (E_RNA) where: Base-Base interactions energy: -422.303 where: short stacking energy: -155.589 Base-Backbone interact. energy: -0.001 local terms energy: -144.775483 where: bonds (distance) C4'-P energy: -19.759 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -27.413 flat angles P-C4'-P energy: -22.930 tors. eta vs tors. theta energy: -48.275 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: 6 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -560.550488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.550488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.090852 (E_RNA) where: Base-Base interactions energy: -409.029 where: short stacking energy: -153.282 Base-Backbone interact. energy: -0.130 local terms energy: -151.931979 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -26.771 flat angles C4'-P-C4' energy: -29.895 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -47.053 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -544.851157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.851157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.387398 (E_RNA) where: Base-Base interactions energy: -410.981 where: short stacking energy: -156.333 Base-Backbone interact. energy: -0.002 local terms energy: -134.405187 where: bonds (distance) C4'-P energy: -18.533 bonds (distance) P-C4' energy: -21.105 flat angles C4'-P-C4' energy: -25.291 flat angles P-C4'-P energy: -24.336 tors. eta vs tors. theta energy: -45.140 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -503.491008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.491008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.103427 (E_RNA) where: Base-Base interactions energy: -381.537 where: short stacking energy: -140.248 Base-Backbone interact. energy: 2.309 local terms energy: -124.874571 where: bonds (distance) C4'-P energy: -18.658 bonds (distance) P-C4' energy: -15.929 flat angles C4'-P-C4' energy: -27.204 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -41.334 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -487.346939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.346939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.702692 (E_RNA) where: Base-Base interactions energy: -378.977 where: short stacking energy: -138.740 Base-Backbone interact. energy: 1.635 local terms energy: -112.361266 where: bonds (distance) C4'-P energy: -21.924 bonds (distance) P-C4' energy: -24.993 flat angles C4'-P-C4' energy: -24.531 flat angles P-C4'-P energy: -9.276 tors. eta vs tors. theta energy: -31.637 Dist. restrs. and SS energy: 2.356 (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: 10 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -461.887511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.887511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.657934 (E_RNA) where: Base-Base interactions energy: -333.428 where: short stacking energy: -119.527 Base-Backbone interact. energy: 1.542 local terms energy: -133.772373 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -26.133 flat angles C4'-P-C4' energy: -23.926 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -38.723 Dist. restrs. and SS energy: 3.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -585.555406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.555406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.675376 (E_RNA) where: Base-Base interactions energy: -431.280 where: short stacking energy: -169.086 Base-Backbone interact. energy: -0.003 local terms energy: -154.391857 where: bonds (distance) C4'-P energy: -29.912 bonds (distance) P-C4' energy: -24.136 flat angles C4'-P-C4' energy: -31.218 flat angles P-C4'-P energy: -21.225 tors. eta vs tors. theta energy: -47.901 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -588.266042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.266042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.456840 (E_RNA) where: Base-Base interactions energy: -427.315 where: short stacking energy: -165.112 Base-Backbone interact. energy: -0.166 local terms energy: -160.976185 where: bonds (distance) C4'-P energy: -29.373 bonds (distance) P-C4' energy: -29.889 flat angles C4'-P-C4' energy: -31.970 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -46.001 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: 2 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -571.008681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.008681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.152658 (E_RNA) where: Base-Base interactions energy: -424.113 where: short stacking energy: -163.115 Base-Backbone interact. energy: -0.003 local terms energy: -147.036537 where: bonds (distance) C4'-P energy: -20.431 bonds (distance) P-C4' energy: -27.655 flat angles C4'-P-C4' energy: -29.124 flat angles P-C4'-P energy: -21.685 tors. eta vs tors. theta energy: -48.142 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -577.251444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.251444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.621081 (E_RNA) where: Base-Base interactions energy: -423.845 where: short stacking energy: -161.662 Base-Backbone interact. energy: -0.000 local terms energy: -153.775485 where: bonds (distance) C4'-P energy: -23.170 bonds (distance) P-C4' energy: -24.780 flat angles C4'-P-C4' energy: -31.704 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: -50.459 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -567.390257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.390257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.002561 (E_RNA) where: Base-Base interactions energy: -418.318 where: short stacking energy: -158.157 Base-Backbone interact. energy: 0.026 local terms energy: -149.710908 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -19.701 flat angles C4'-P-C4' energy: -30.803 flat angles P-C4'-P energy: -25.815 tors. eta vs tors. theta energy: -49.637 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -560.603629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.603629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.470228 (E_RNA) where: Base-Base interactions energy: -412.064 where: short stacking energy: -167.509 Base-Backbone interact. energy: -0.003 local terms energy: -149.402836 where: bonds (distance) C4'-P energy: -24.462 bonds (distance) P-C4' energy: -27.922 flat angles C4'-P-C4' energy: -27.657 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: -47.463 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: 7, replica: 4 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -549.398953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.398953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.713970 (E_RNA) where: Base-Base interactions energy: -408.054 where: short stacking energy: -159.302 Base-Backbone interact. energy: -0.174 local terms energy: -141.485397 where: bonds (distance) C4'-P energy: -23.454 bonds (distance) P-C4' energy: -22.996 flat angles C4'-P-C4' energy: -25.452 flat angles P-C4'-P energy: -21.985 tors. eta vs tors. theta energy: -47.598 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: 8, replica: 7 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -496.927052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.927052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.208293 (E_RNA) where: Base-Base interactions energy: -362.907 where: short stacking energy: -128.970 Base-Backbone interact. energy: -0.394 local terms energy: -134.907355 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -27.324 flat angles P-C4'-P energy: -16.772 tors. eta vs tors. theta energy: -38.696 Dist. restrs. and SS energy: 1.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -482.064603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.064603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.432770 (E_RNA) where: Base-Base interactions energy: -354.985 where: short stacking energy: -127.218 Base-Backbone interact. energy: -1.122 local terms energy: -128.325841 where: bonds (distance) C4'-P energy: -26.405 bonds (distance) P-C4' energy: -28.278 flat angles C4'-P-C4' energy: -24.412 flat angles P-C4'-P energy: -14.857 tors. eta vs tors. theta energy: -34.373 Dist. restrs. and SS energy: 2.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -456.261026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.261026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.197785 (E_RNA) where: Base-Base interactions energy: -345.062 where: short stacking energy: -128.358 Base-Backbone interact. energy: -0.265 local terms energy: -114.870485 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -19.525 flat angles C4'-P-C4' energy: -20.986 flat angles P-C4'-P energy: -17.374 tors. eta vs tors. theta energy: -35.774 Dist. restrs. and SS energy: 3.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -588.381549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.381549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.610349 (E_RNA) where: Base-Base interactions energy: -429.572 where: short stacking energy: -171.089 Base-Backbone interact. energy: -0.169 local terms energy: -158.869623 where: bonds (distance) C4'-P energy: -30.672 bonds (distance) P-C4' energy: -27.521 flat angles C4'-P-C4' energy: -27.481 flat angles P-C4'-P energy: -23.524 tors. eta vs tors. theta energy: -49.671 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: 451 Temperature: 0.950000 Total energy: -582.246873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.246873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.561721 (E_RNA) where: Base-Base interactions energy: -424.415 where: short stacking energy: -166.584 Base-Backbone interact. energy: -0.122 local terms energy: -158.025007 where: bonds (distance) C4'-P energy: -28.931 bonds (distance) P-C4' energy: -28.224 flat angles C4'-P-C4' energy: -30.814 flat angles P-C4'-P energy: -21.354 tors. eta vs tors. theta energy: -48.702 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -583.492714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.492714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.595930 (E_RNA) where: Base-Base interactions energy: -423.539 where: short stacking energy: -164.438 Base-Backbone interact. energy: -0.007 local terms energy: -160.049334 where: bonds (distance) C4'-P energy: -26.126 bonds (distance) P-C4' energy: -30.710 flat angles C4'-P-C4' energy: -31.283 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -50.454 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -575.911954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.911954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.935074 (E_RNA) where: Base-Base interactions energy: -418.980 where: short stacking energy: -161.658 Base-Backbone interact. energy: -0.004 local terms energy: -157.951176 where: bonds (distance) C4'-P energy: -29.805 bonds (distance) P-C4' energy: -29.486 flat angles C4'-P-C4' energy: -28.891 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -49.051 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -571.054141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.054141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.278328 (E_RNA) where: Base-Base interactions energy: -422.139 where: short stacking energy: -157.950 Base-Backbone interact. energy: -0.002 local terms energy: -149.138052 where: bonds (distance) C4'-P energy: -23.928 bonds (distance) P-C4' energy: -21.459 flat angles C4'-P-C4' energy: -31.372 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -50.330 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -552.847879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.847879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.489288 (E_RNA) where: Base-Base interactions energy: -403.413 where: short stacking energy: -151.014 Base-Backbone interact. energy: -0.000 local terms energy: -150.075649 where: bonds (distance) C4'-P energy: -15.150 bonds (distance) P-C4' energy: -30.153 flat angles C4'-P-C4' energy: -33.776 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -49.196 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -557.736748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.736748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.280233 (E_RNA) where: Base-Base interactions energy: -408.467 where: short stacking energy: -158.216 Base-Backbone interact. energy: -0.306 local terms energy: -149.506829 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -25.623 flat angles C4'-P-C4' energy: -31.786 flat angles P-C4'-P energy: -17.337 tors. eta vs tors. theta energy: -49.160 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -495.204131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.204131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.608698 (E_RNA) where: Base-Base interactions energy: -371.664 where: short stacking energy: -127.532 Base-Backbone interact. energy: 4.472 local terms energy: -129.417242 where: bonds (distance) C4'-P energy: -24.168 bonds (distance) P-C4' energy: -22.510 flat angles C4'-P-C4' energy: -24.933 flat angles P-C4'-P energy: -19.310 tors. eta vs tors. theta energy: -38.497 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: 451 Temperature: 1.300000 Total energy: -493.650889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.650889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.376953 (E_RNA) where: Base-Base interactions energy: -360.533 where: short stacking energy: -132.110 Base-Backbone interact. energy: -0.725 local terms energy: -135.119245 where: bonds (distance) C4'-P energy: -20.653 bonds (distance) P-C4' energy: -24.609 flat angles C4'-P-C4' energy: -27.528 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: -38.632 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: 10, replica: 10 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -456.730580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.730580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.173603 (E_RNA) where: Base-Base interactions energy: -336.886 where: short stacking energy: -125.221 Base-Backbone interact. energy: -0.639 local terms energy: -120.649027 where: bonds (distance) C4'-P energy: -21.046 bonds (distance) P-C4' energy: -22.371 flat angles C4'-P-C4' energy: -25.568 flat angles P-C4'-P energy: -15.313 tors. eta vs tors. theta energy: -36.352 Dist. restrs. and SS energy: 1.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -595.129093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.129093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.290138 (E_RNA) where: Base-Base interactions energy: -431.202 where: short stacking energy: -164.363 Base-Backbone interact. energy: -0.000 local terms energy: -164.087206 where: bonds (distance) C4'-P energy: -29.411 bonds (distance) P-C4' energy: -31.179 flat angles C4'-P-C4' energy: -30.366 flat angles P-C4'-P energy: -24.945 tors. eta vs tors. theta energy: -48.186 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: 3 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -587.583416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.583416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.809957 (E_RNA) where: Base-Base interactions energy: -421.661 where: short stacking energy: -163.027 Base-Backbone interact. energy: -0.003 local terms energy: -166.145872 where: bonds (distance) C4'-P energy: -23.017 bonds (distance) P-C4' energy: -29.300 flat angles C4'-P-C4' energy: -35.958 flat angles P-C4'-P energy: -26.752 tors. eta vs tors. theta energy: -51.120 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -583.789647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.789647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.005737 (E_RNA) where: Base-Base interactions energy: -428.688 where: short stacking energy: -161.723 Base-Backbone interact. energy: -0.001 local terms energy: -155.317084 where: bonds (distance) C4'-P energy: -25.128 bonds (distance) P-C4' energy: -23.130 flat angles C4'-P-C4' energy: -31.391 flat angles P-C4'-P energy: -25.622 tors. eta vs tors. theta energy: -50.046 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: 6 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -583.148167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.148167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.372359 (E_RNA) where: Base-Base interactions energy: -421.812 where: short stacking energy: -161.373 Base-Backbone interact. energy: -0.866 local terms energy: -160.694241 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -26.988 flat angles C4'-P-C4' energy: -34.622 flat angles P-C4'-P energy: -24.868 tors. eta vs tors. theta energy: -49.902 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: 5, replica: 4 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -561.096210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.096210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.433789 (E_RNA) where: Base-Base interactions energy: -406.941 where: short stacking energy: -160.131 Base-Backbone interact. energy: -0.002 local terms energy: -154.491446 where: bonds (distance) C4'-P energy: -21.766 bonds (distance) P-C4' energy: -23.433 flat angles C4'-P-C4' energy: -33.737 flat angles P-C4'-P energy: -26.004 tors. eta vs tors. theta energy: -49.552 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -557.978810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.978810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.535666 (E_RNA) where: Base-Base interactions energy: -405.547 where: short stacking energy: -149.390 Base-Backbone interact. energy: -0.819 local terms energy: -152.452505 where: bonds (distance) C4'-P energy: -19.076 bonds (distance) P-C4' energy: -31.360 flat angles C4'-P-C4' energy: -28.222 flat angles P-C4'-P energy: -23.480 tors. eta vs tors. theta energy: -50.314 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -547.904697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.904697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.329164 (E_RNA) where: Base-Base interactions energy: -395.335 where: short stacking energy: -154.699 Base-Backbone interact. energy: -0.157 local terms energy: -152.837416 where: bonds (distance) C4'-P energy: -28.492 bonds (distance) P-C4' energy: -22.956 flat angles C4'-P-C4' energy: -28.637 flat angles P-C4'-P energy: -23.480 tors. eta vs tors. theta energy: -49.272 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -509.838086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.838086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.617034 (E_RNA) where: Base-Base interactions energy: -372.247 where: short stacking energy: -140.086 Base-Backbone interact. energy: 0.254 local terms energy: -141.623695 where: bonds (distance) C4'-P energy: -23.884 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: -39.092 Dist. restrs. and SS energy: 3.779 (S_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: 452 Temperature: 1.300000 Total energy: -451.910346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.910346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.773177 (E_RNA) where: Base-Base interactions energy: -343.030 where: short stacking energy: -125.227 Base-Backbone interact. energy: 0.512 local terms energy: -114.255528 where: bonds (distance) C4'-P energy: -19.205 bonds (distance) P-C4' energy: -22.644 flat angles C4'-P-C4' energy: -22.940 flat angles P-C4'-P energy: -13.776 tors. eta vs tors. theta energy: -35.690 Dist. restrs. and SS energy: 4.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -498.780886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.780886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.038988 (E_RNA) where: Base-Base interactions energy: -363.786 where: short stacking energy: -138.362 Base-Backbone interact. energy: 1.086 local terms energy: -139.338776 where: bonds (distance) C4'-P energy: -25.218 bonds (distance) P-C4' energy: -24.317 flat angles C4'-P-C4' energy: -27.258 flat angles P-C4'-P energy: -22.712 tors. eta vs tors. theta energy: -39.834 Dist. restrs. and SS energy: 3.258 (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: 2 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -588.985804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.985804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.542985 (E_RNA) where: Base-Base interactions energy: -425.871 where: short stacking energy: -165.943 Base-Backbone interact. energy: -0.412 local terms energy: -163.260140 where: bonds (distance) C4'-P energy: -26.681 bonds (distance) P-C4' energy: -27.466 flat angles C4'-P-C4' energy: -31.930 flat angles P-C4'-P energy: -26.691 tors. eta vs tors. theta energy: -50.492 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: 2, replica: 3 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -594.624924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.624924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.011995 (E_RNA) where: Base-Base interactions energy: -428.281 where: short stacking energy: -169.844 Base-Backbone interact. energy: -0.280 local terms energy: -166.451391 where: bonds (distance) C4'-P energy: -28.221 bonds (distance) P-C4' energy: -28.733 flat angles C4'-P-C4' energy: -33.178 flat angles P-C4'-P energy: -26.902 tors. eta vs tors. theta energy: -49.417 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -582.817665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.817665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.093630 (E_RNA) where: Base-Base interactions energy: -420.036 where: short stacking energy: -163.044 Base-Backbone interact. energy: -0.041 local terms energy: -163.015975 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -29.863 flat angles C4'-P-C4' energy: -35.591 flat angles P-C4'-P energy: -21.471 tors. eta vs tors. theta energy: -50.457 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -571.892466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.892466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.123312 (E_RNA) where: Base-Base interactions energy: -426.361 where: short stacking energy: -167.389 Base-Backbone interact. energy: -0.014 local terms energy: -145.747705 where: bonds (distance) C4'-P energy: -21.525 bonds (distance) P-C4' energy: -18.029 flat angles C4'-P-C4' energy: -36.401 flat angles P-C4'-P energy: -20.954 tors. eta vs tors. theta energy: -48.838 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -571.351191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.351191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.027464 (E_RNA) where: Base-Base interactions energy: -419.961 where: short stacking energy: -160.813 Base-Backbone interact. energy: -0.002 local terms energy: -152.065123 where: bonds (distance) C4'-P energy: -29.280 bonds (distance) P-C4' energy: -26.193 flat angles C4'-P-C4' energy: -26.322 flat angles P-C4'-P energy: -19.558 tors. eta vs tors. theta energy: -50.711 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -560.823031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.823031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.033328 (E_RNA) where: Base-Base interactions energy: -405.584 where: short stacking energy: -153.179 Base-Backbone interact. energy: -0.143 local terms energy: -155.306861 where: bonds (distance) C4'-P energy: -27.352 bonds (distance) P-C4' energy: -27.486 flat angles C4'-P-C4' energy: -30.956 flat angles P-C4'-P energy: -18.839 tors. eta vs tors. theta energy: -50.675 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -552.310121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.310121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.893834 (E_RNA) where: Base-Base interactions energy: -413.643 where: short stacking energy: -155.294 Base-Backbone interact. energy: -0.002 local terms energy: -139.249158 where: bonds (distance) C4'-P energy: -21.373 bonds (distance) P-C4' energy: -17.948 flat angles C4'-P-C4' energy: -28.839 flat angles P-C4'-P energy: -20.582 tors. eta vs tors. theta energy: -50.507 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -501.738264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.738264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.254327 (E_RNA) where: Base-Base interactions energy: -374.659 where: short stacking energy: -134.413 Base-Backbone interact. energy: -1.001 local terms energy: -127.593678 where: bonds (distance) C4'-P energy: -19.242 bonds (distance) P-C4' energy: -21.644 flat angles C4'-P-C4' energy: -30.418 flat angles P-C4'-P energy: -15.425 tors. eta vs tors. theta energy: -40.865 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: 9, replica: 10 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -480.572715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.572715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.360305 (E_RNA) where: Base-Base interactions energy: -354.011 where: short stacking energy: -128.524 Base-Backbone interact. energy: 2.321 local terms energy: -132.669790 where: bonds (distance) C4'-P energy: -21.849 bonds (distance) P-C4' energy: -25.727 flat angles C4'-P-C4' energy: -25.460 flat angles P-C4'-P energy: -21.335 tors. eta vs tors. theta energy: -38.299 Dist. restrs. and SS energy: 3.788 (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: 7 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -485.900162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.900162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.673616 (E_RNA) where: Base-Base interactions energy: -348.770 where: short stacking energy: -127.449 Base-Backbone interact. energy: 0.910 local terms energy: -140.813666 where: bonds (distance) C4'-P energy: -28.759 bonds (distance) P-C4' energy: -21.216 flat angles C4'-P-C4' energy: -28.993 flat angles P-C4'-P energy: -22.433 tors. eta vs tors. theta energy: -39.413 Dist. restrs. and SS energy: 2.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -606.475993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.475993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.592261 (E_RNA) where: Base-Base interactions energy: -431.237 where: short stacking energy: -167.212 Base-Backbone interact. energy: -0.002 local terms energy: -175.353085 where: bonds (distance) C4'-P energy: -29.083 bonds (distance) P-C4' energy: -33.137 flat angles C4'-P-C4' energy: -35.326 flat angles P-C4'-P energy: -26.225 tors. eta vs tors. theta energy: -51.582 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: 454 Temperature: 0.950000 Total energy: -588.723149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.723149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.794062 (E_RNA) where: Base-Base interactions energy: -430.633 where: short stacking energy: -169.786 Base-Backbone interact. energy: -0.244 local terms energy: -157.917977 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -26.652 flat angles C4'-P-C4' energy: -32.287 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -52.068 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -580.184956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.184956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.693688 (E_RNA) where: Base-Base interactions energy: -421.161 where: short stacking energy: -161.201 Base-Backbone interact. energy: -0.001 local terms energy: -159.531974 where: bonds (distance) C4'-P energy: -27.037 bonds (distance) P-C4' energy: -25.739 flat angles C4'-P-C4' energy: -32.216 flat angles P-C4'-P energy: -25.681 tors. eta vs tors. theta energy: -48.860 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: 4, replica: 9 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -573.596154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.596154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.839381 (E_RNA) where: Base-Base interactions energy: -427.849 where: short stacking energy: -170.350 Base-Backbone interact. energy: -0.042 local terms energy: -145.948899 where: bonds (distance) C4'-P energy: -21.384 bonds (distance) P-C4' energy: -23.179 flat angles C4'-P-C4' energy: -32.164 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: -49.577 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -568.029259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.029259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.332247 (E_RNA) where: Base-Base interactions energy: -410.451 where: short stacking energy: -156.234 Base-Backbone interact. energy: -0.239 local terms energy: -157.641626 where: bonds (distance) C4'-P energy: -21.493 bonds (distance) P-C4' energy: -34.033 flat angles C4'-P-C4' energy: -29.267 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -48.758 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: 6, replica: 5 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -577.968400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.968400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.162957 (E_RNA) where: Base-Base interactions energy: -423.707 where: short stacking energy: -163.273 Base-Backbone interact. energy: -0.123 local terms energy: -154.332702 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -26.293 flat angles C4'-P-C4' energy: -32.053 flat angles P-C4'-P energy: -22.651 tors. eta vs tors. theta energy: -48.306 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -551.693141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.693141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.134379 (E_RNA) where: Base-Base interactions energy: -397.468 where: short stacking energy: -153.730 Base-Backbone interact. energy: -0.008 local terms energy: -154.658330 where: bonds (distance) C4'-P energy: -26.496 bonds (distance) P-C4' energy: -29.850 flat angles C4'-P-C4' energy: -31.365 flat angles P-C4'-P energy: -17.731 tors. eta vs tors. theta energy: -49.217 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: 8 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -497.438276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.438276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.872406 (E_RNA) where: Base-Base interactions energy: -363.396 where: short stacking energy: -132.119 Base-Backbone interact. energy: -0.241 local terms energy: -135.235779 where: bonds (distance) C4'-P energy: -25.927 bonds (distance) P-C4' energy: -22.914 flat angles C4'-P-C4' energy: -29.260 flat angles P-C4'-P energy: -20.290 tors. eta vs tors. theta energy: -36.845 Dist. restrs. and SS energy: 1.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -485.286312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.286312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.215701 (E_RNA) where: Base-Base interactions energy: -360.438 where: short stacking energy: -131.536 Base-Backbone interact. energy: 1.634 local terms energy: -128.411493 where: bonds (distance) C4'-P energy: -14.967 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -26.068 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: -41.802 Dist. restrs. and SS energy: 1.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -473.261874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.261874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.830745 (E_RNA) where: Base-Base interactions energy: -352.248 where: short stacking energy: -131.827 Base-Backbone interact. energy: -0.742 local terms energy: -129.840770 where: bonds (distance) C4'-P energy: -26.922 bonds (distance) P-C4' energy: -19.693 flat angles C4'-P-C4' energy: -24.567 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -37.614 Dist. restrs. and SS energy: 9.569 (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: 3 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -597.723358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.723358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.909200 (E_RNA) where: Base-Base interactions energy: -437.189 where: short stacking energy: -165.105 Base-Backbone interact. energy: -0.001 local terms energy: -160.719073 where: bonds (distance) C4'-P energy: -19.020 bonds (distance) P-C4' energy: -30.086 flat angles C4'-P-C4' energy: -35.590 flat angles P-C4'-P energy: -24.304 tors. eta vs tors. theta energy: -51.719 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -585.378752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.378752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.804256 (E_RNA) where: Base-Base interactions energy: -429.034 where: short stacking energy: -165.191 Base-Backbone interact. energy: 0.498 local terms energy: -157.268177 where: bonds (distance) C4'-P energy: -23.880 bonds (distance) P-C4' energy: -30.179 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -21.473 tors. eta vs tors. theta energy: -50.590 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: 3, replica: 4 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -573.312167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.312167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.597338 (E_RNA) where: Base-Base interactions energy: -418.916 where: short stacking energy: -161.958 Base-Backbone interact. energy: -0.001 local terms energy: -154.680283 where: bonds (distance) C4'-P energy: -27.338 bonds (distance) P-C4' energy: -22.463 flat angles C4'-P-C4' energy: -32.210 flat angles P-C4'-P energy: -24.972 tors. eta vs tors. theta energy: -47.696 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -569.814851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.814851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.209689 (E_RNA) where: Base-Base interactions energy: -403.038 where: short stacking energy: -155.258 Base-Backbone interact. energy: -0.003 local terms energy: -167.168782 where: bonds (distance) C4'-P energy: -29.194 bonds (distance) P-C4' energy: -31.587 flat angles C4'-P-C4' energy: -32.053 flat angles P-C4'-P energy: -24.140 tors. eta vs tors. theta energy: -50.194 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -582.443226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.443226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.706410 (E_RNA) where: Base-Base interactions energy: -428.525 where: short stacking energy: -164.111 Base-Backbone interact. energy: -0.158 local terms energy: -154.023945 where: bonds (distance) C4'-P energy: -23.279 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -34.083 flat angles P-C4'-P energy: -21.645 tors. eta vs tors. theta energy: -50.458 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -561.406639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.406639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.977942 (E_RNA) where: Base-Base interactions energy: -411.801 where: short stacking energy: -156.027 Base-Backbone interact. energy: -0.001 local terms energy: -150.176055 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -26.743 flat angles C4'-P-C4' energy: -26.970 flat angles P-C4'-P energy: -27.072 tors. eta vs tors. theta energy: -47.027 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: 5 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -559.072669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.072669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.544288 (E_RNA) where: Base-Base interactions energy: -409.843 where: short stacking energy: -155.656 Base-Backbone interact. energy: -0.001 local terms energy: -150.299306 where: bonds (distance) C4'-P energy: -29.156 bonds (distance) P-C4' energy: -17.697 flat angles C4'-P-C4' energy: -32.635 flat angles P-C4'-P energy: -23.400 tors. eta vs tors. theta energy: -47.412 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.600 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -489.965522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.965522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.073348 (E_RNA) where: Base-Base interactions energy: -361.241 where: short stacking energy: -130.875 Base-Backbone interact. energy: 6.324 local terms energy: -136.156421 where: bonds (distance) C4'-P energy: -21.184 bonds (distance) P-C4' energy: -21.381 flat angles C4'-P-C4' energy: -30.936 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -39.931 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: 9, replica: 8 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -512.339381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.339381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.119116 (E_RNA) where: Base-Base interactions energy: -377.996 where: short stacking energy: -142.424 Base-Backbone interact. energy: -0.499 local terms energy: -134.624258 where: bonds (distance) C4'-P energy: -19.089 bonds (distance) P-C4' energy: -21.891 flat angles C4'-P-C4' energy: -32.614 flat angles P-C4'-P energy: -21.343 tors. eta vs tors. theta energy: -39.686 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -478.295736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.295736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.486100 (E_RNA) where: Base-Base interactions energy: -365.623 where: short stacking energy: -129.429 Base-Backbone interact. energy: -0.614 local terms energy: -115.248815 where: bonds (distance) C4'-P energy: -13.893 bonds (distance) P-C4' energy: -16.499 flat angles C4'-P-C4' energy: -24.459 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -38.471 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: 1, replica: 2 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -597.008572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.008572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.435882 (E_RNA) where: Base-Base interactions energy: -429.167 where: short stacking energy: -159.857 Base-Backbone interact. energy: -0.000 local terms energy: -168.268167 where: bonds (distance) C4'-P energy: -30.334 bonds (distance) P-C4' energy: -28.585 flat angles C4'-P-C4' energy: -34.656 flat angles P-C4'-P energy: -24.117 tors. eta vs tors. theta energy: -50.576 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -591.948366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.948366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.070117 (E_RNA) where: Base-Base interactions energy: -433.033 where: short stacking energy: -163.270 Base-Backbone interact. energy: -0.002 local terms energy: -159.035067 where: bonds (distance) C4'-P energy: -28.139 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -33.993 flat angles P-C4'-P energy: -23.251 tors. eta vs tors. theta energy: -47.436 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: 9 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -572.893508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.893508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.102013 (E_RNA) where: Base-Base interactions energy: -418.852 where: short stacking energy: -166.431 Base-Backbone interact. energy: -0.025 local terms energy: -154.224390 where: bonds (distance) C4'-P energy: -21.853 bonds (distance) P-C4' energy: -24.847 flat angles C4'-P-C4' energy: -34.824 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -49.637 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -569.696498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.696498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.962012 (E_RNA) where: Base-Base interactions energy: -410.215 where: short stacking energy: -158.594 Base-Backbone interact. energy: -0.001 local terms energy: -159.746095 where: bonds (distance) C4'-P energy: -30.225 bonds (distance) P-C4' energy: -26.903 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -22.434 tors. eta vs tors. theta energy: -49.327 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: 456 Temperature: 1.100000 Total energy: -561.280798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.280798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.981334 (E_RNA) where: Base-Base interactions energy: -405.485 where: short stacking energy: -154.247 Base-Backbone interact. energy: -0.003 local terms energy: -156.493079 where: bonds (distance) C4'-P energy: -20.747 bonds (distance) P-C4' energy: -32.268 flat angles C4'-P-C4' energy: -31.127 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -49.796 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: 6 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -566.088310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.088310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.425392 (E_RNA) where: Base-Base interactions energy: -419.672 where: short stacking energy: -162.691 Base-Backbone interact. energy: -0.001 local terms energy: -146.751946 where: bonds (distance) C4'-P energy: -16.559 bonds (distance) P-C4' energy: -22.868 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -26.266 tors. eta vs tors. theta energy: -50.401 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -563.474035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.474035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.699733 (E_RNA) where: Base-Base interactions energy: -420.615 where: short stacking energy: -160.764 Base-Backbone interact. energy: -0.005 local terms energy: -143.079138 where: bonds (distance) C4'-P energy: -17.421 bonds (distance) P-C4' energy: -26.619 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -18.400 tors. eta vs tors. theta energy: -50.260 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -499.845267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.845267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.067063 (E_RNA) where: Base-Base interactions energy: -369.029 where: short stacking energy: -140.285 Base-Backbone interact. energy: 5.195 local terms energy: -137.233180 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -23.644 flat angles C4'-P-C4' energy: -27.021 flat angles P-C4'-P energy: -19.098 tors. eta vs tors. theta energy: -42.257 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -485.399079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.399079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.432642 (E_RNA) where: Base-Base interactions energy: -359.030 where: short stacking energy: -126.807 Base-Backbone interact. energy: -0.991 local terms energy: -126.411608 where: bonds (distance) C4'-P energy: -22.059 bonds (distance) P-C4' energy: -21.022 flat angles C4'-P-C4' energy: -27.519 flat angles P-C4'-P energy: -17.049 tors. eta vs tors. theta energy: -38.763 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -479.557957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.557957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.896679 (E_RNA) where: Base-Base interactions energy: -356.411 where: short stacking energy: -136.968 Base-Backbone interact. energy: 0.570 local terms energy: -126.055703 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -25.267 flat angles C4'-P-C4' energy: -31.296 flat angles P-C4'-P energy: -5.995 tors. eta vs tors. theta energy: -39.792 Dist. restrs. and SS energy: 2.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -591.436997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.436997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.883549 (E_RNA) where: Base-Base interactions energy: -431.006 where: short stacking energy: -170.021 Base-Backbone interact. energy: -0.000 local terms energy: -160.876910 where: bonds (distance) C4'-P energy: -22.658 bonds (distance) P-C4' energy: -27.583 flat angles C4'-P-C4' energy: -34.940 flat angles P-C4'-P energy: -25.654 tors. eta vs tors. theta energy: -50.041 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: 3 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -584.528146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.528146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.774980 (E_RNA) where: Base-Base interactions energy: -426.200 where: short stacking energy: -166.729 Base-Backbone interact. energy: -0.001 local terms energy: -158.573711 where: bonds (distance) C4'-P energy: -27.138 bonds (distance) P-C4' energy: -28.236 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -23.751 tors. eta vs tors. theta energy: -48.620 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: 9 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -572.069099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.069099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.334210 (E_RNA) where: Base-Base interactions energy: -411.016 where: short stacking energy: -156.462 Base-Backbone interact. energy: -0.016 local terms energy: -161.301887 where: bonds (distance) C4'-P energy: -25.629 bonds (distance) P-C4' energy: -29.259 flat angles C4'-P-C4' energy: -34.208 flat angles P-C4'-P energy: -23.010 tors. eta vs tors. theta energy: -49.196 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: 1 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -576.077886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.077886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.285301 (E_RNA) where: Base-Base interactions energy: -419.174 where: short stacking energy: -157.927 Base-Backbone interact. energy: -0.001 local terms energy: -157.110908 where: bonds (distance) C4'-P energy: -22.334 bonds (distance) P-C4' energy: -27.047 flat angles C4'-P-C4' energy: -34.535 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -49.999 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -563.466290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.466290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.800865 (E_RNA) where: Base-Base interactions energy: -409.143 where: short stacking energy: -154.530 Base-Backbone interact. energy: -0.001 local terms energy: -154.656070 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -25.801 flat angles C4'-P-C4' energy: -29.940 flat angles P-C4'-P energy: -25.670 tors. eta vs tors. theta energy: -47.910 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -563.060676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.060676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.263490 (E_RNA) where: Base-Base interactions energy: -415.754 where: short stacking energy: -154.541 Base-Backbone interact. energy: -0.009 local terms energy: -147.500436 where: bonds (distance) C4'-P energy: -22.399 bonds (distance) P-C4' energy: -23.961 flat angles C4'-P-C4' energy: -31.721 flat angles P-C4'-P energy: -19.081 tors. eta vs tors. theta energy: -50.338 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -557.736729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.736729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.559498 (E_RNA) where: Base-Base interactions energy: -412.294 where: short stacking energy: -163.373 Base-Backbone interact. energy: -0.002 local terms energy: -146.263881 where: bonds (distance) C4'-P energy: -25.416 bonds (distance) P-C4' energy: -22.277 flat angles C4'-P-C4' energy: -29.687 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -47.891 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: 8, replica: 7 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -491.428489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.428489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.359601 (E_RNA) where: Base-Base interactions energy: -362.995 where: short stacking energy: -133.704 Base-Backbone interact. energy: 2.998 local terms energy: -133.507512 where: bonds (distance) C4'-P energy: -17.118 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -30.825 flat angles P-C4'-P energy: -20.317 tors. eta vs tors. theta energy: -39.048 Dist. restrs. and SS energy: 1.931 (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: 10 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -474.850499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.850499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.757568 (E_RNA) where: Base-Base interactions energy: -362.812 where: short stacking energy: -130.920 Base-Backbone interact. energy: 0.268 local terms energy: -115.213139 where: bonds (distance) C4'-P energy: -22.706 bonds (distance) P-C4' energy: -18.654 flat angles C4'-P-C4' energy: -26.125 flat angles P-C4'-P energy: -12.446 tors. eta vs tors. theta energy: -35.283 Dist. restrs. and SS energy: 2.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -488.178023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.178023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.887464 (E_RNA) where: Base-Base interactions energy: -356.140 where: short stacking energy: -137.349 Base-Backbone interact. energy: 2.809 local terms energy: -137.556989 where: bonds (distance) C4'-P energy: -18.897 bonds (distance) P-C4' energy: -29.085 flat angles C4'-P-C4' energy: -29.252 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: -39.105 Dist. restrs. and SS energy: 2.709 (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: 2 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -593.409066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.409066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.527981 (E_RNA) where: Base-Base interactions energy: -427.635 where: short stacking energy: -170.263 Base-Backbone interact. energy: -0.355 local terms energy: -165.538189 where: bonds (distance) C4'-P energy: -29.284 bonds (distance) P-C4' energy: -29.720 flat angles C4'-P-C4' energy: -33.068 flat angles P-C4'-P energy: -24.354 tors. eta vs tors. theta energy: -49.112 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: 458 Temperature: 0.950000 Total energy: -584.294406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.294406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.867816 (E_RNA) where: Base-Base interactions energy: -425.955 where: short stacking energy: -159.403 Base-Backbone interact. energy: -0.002 local terms energy: -158.911278 where: bonds (distance) C4'-P energy: -31.637 bonds (distance) P-C4' energy: -22.548 flat angles C4'-P-C4' energy: -27.877 flat angles P-C4'-P energy: -25.502 tors. eta vs tors. theta energy: -51.347 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: 1 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -588.478282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.478282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.640724 (E_RNA) where: Base-Base interactions energy: -424.527 where: short stacking energy: -159.795 Base-Backbone interact. energy: -0.000 local terms energy: -164.112918 where: bonds (distance) C4'-P energy: -29.377 bonds (distance) P-C4' energy: -26.111 flat angles C4'-P-C4' energy: -29.653 flat angles P-C4'-P energy: -27.594 tors. eta vs tors. theta energy: -51.378 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: 9 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -575.838540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.838540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.099131 (E_RNA) where: Base-Base interactions energy: -417.721 where: short stacking energy: -165.257 Base-Backbone interact. energy: -0.013 local terms energy: -158.364861 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -26.226 flat angles C4'-P-C4' energy: -30.322 flat angles P-C4'-P energy: -25.525 tors. eta vs tors. theta energy: -49.064 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -575.474626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.474626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.738411 (E_RNA) where: Base-Base interactions energy: -413.064 where: short stacking energy: -160.985 Base-Backbone interact. energy: -0.020 local terms energy: -162.654475 where: bonds (distance) C4'-P energy: -23.075 bonds (distance) P-C4' energy: -30.681 flat angles C4'-P-C4' energy: -32.996 flat angles P-C4'-P energy: -25.710 tors. eta vs tors. theta energy: -50.193 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -562.879124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.879124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.092773 (E_RNA) where: Base-Base interactions energy: -418.608 where: short stacking energy: -161.551 Base-Backbone interact. energy: -0.211 local terms energy: -144.273106 where: bonds (distance) C4'-P energy: -27.386 bonds (distance) P-C4' energy: -24.039 flat angles C4'-P-C4' energy: -26.230 flat angles P-C4'-P energy: -20.493 tors. eta vs tors. theta energy: -46.125 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -558.916704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.916704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.283887 (E_RNA) where: Base-Base interactions energy: -409.256 where: short stacking energy: -152.888 Base-Backbone interact. energy: -0.001 local terms energy: -150.027621 where: bonds (distance) C4'-P energy: -25.244 bonds (distance) P-C4' energy: -17.952 flat angles C4'-P-C4' energy: -32.607 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -50.672 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -488.341546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.341546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.612721 (E_RNA) where: Base-Base interactions energy: -365.048 where: short stacking energy: -137.481 Base-Backbone interact. energy: -0.129 local terms energy: -124.436110 where: bonds (distance) C4'-P energy: -20.840 bonds (distance) P-C4' energy: -24.014 flat angles C4'-P-C4' energy: -25.835 flat angles P-C4'-P energy: -16.786 tors. eta vs tors. theta energy: -36.961 Dist. restrs. and SS energy: 1.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -502.360235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.360235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.259199 (E_RNA) where: Base-Base interactions energy: -371.517 where: short stacking energy: -134.033 Base-Backbone interact. energy: -0.611 local terms energy: -135.130926 where: bonds (distance) C4'-P energy: -19.112 bonds (distance) P-C4' energy: -23.145 flat angles C4'-P-C4' energy: -32.287 flat angles P-C4'-P energy: -19.685 tors. eta vs tors. theta energy: -40.901 Dist. restrs. and SS energy: 4.899 (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: 10 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -485.928829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.928829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.313882 (E_RNA) where: Base-Base interactions energy: -350.846 where: short stacking energy: -126.845 Base-Backbone interact. energy: -0.856 local terms energy: -140.612068 where: bonds (distance) C4'-P energy: -28.424 bonds (distance) P-C4' energy: -27.431 flat angles C4'-P-C4' energy: -29.029 flat angles P-C4'-P energy: -18.102 tors. eta vs tors. theta energy: -37.626 Dist. restrs. and SS energy: 6.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -595.994213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.994213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.291334 (E_RNA) where: Base-Base interactions energy: -432.044 where: short stacking energy: -169.812 Base-Backbone interact. energy: -0.056 local terms energy: -164.191019 where: bonds (distance) C4'-P energy: -29.629 bonds (distance) P-C4' energy: -30.451 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -24.148 tors. eta vs tors. theta energy: -48.587 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -588.786658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.786658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.087113 (E_RNA) where: Base-Base interactions energy: -430.078 where: short stacking energy: -168.267 Base-Backbone interact. energy: -0.000 local terms energy: -159.008508 where: bonds (distance) C4'-P energy: -32.555 bonds (distance) P-C4' energy: -26.231 flat angles C4'-P-C4' energy: -29.400 flat angles P-C4'-P energy: -25.322 tors. eta vs tors. theta energy: -45.500 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: 1 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -576.394752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.394752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.633107 (E_RNA) where: Base-Base interactions energy: -417.467 where: short stacking energy: -157.703 Base-Backbone interact. energy: -0.591 local terms energy: -158.575503 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -30.210 flat angles C4'-P-C4' energy: -30.568 flat angles P-C4'-P energy: -23.731 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -575.763040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.763040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.004960 (E_RNA) where: Base-Base interactions energy: -420.459 where: short stacking energy: -159.779 Base-Backbone interact. energy: -0.007 local terms energy: -155.539093 where: bonds (distance) C4'-P energy: -22.669 bonds (distance) P-C4' energy: -30.848 flat angles C4'-P-C4' energy: -28.566 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: -48.951 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: 5 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -567.272478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.272478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.848981 (E_RNA) where: Base-Base interactions energy: -407.927 where: short stacking energy: -157.393 Base-Backbone interact. energy: -0.013 local terms energy: -159.908990 where: bonds (distance) C4'-P energy: -29.576 bonds (distance) P-C4' energy: -26.639 flat angles C4'-P-C4' energy: -30.396 flat angles P-C4'-P energy: -23.946 tors. eta vs tors. theta energy: -49.352 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -549.226231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.226231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.444365 (E_RNA) where: Base-Base interactions energy: -418.358 where: short stacking energy: -160.200 Base-Backbone interact. energy: -0.214 local terms energy: -130.872304 where: bonds (distance) C4'-P energy: -14.846 bonds (distance) P-C4' energy: -19.392 flat angles C4'-P-C4' energy: -26.015 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: -48.454 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: 4 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -544.349402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.349402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.967428 (E_RNA) where: Base-Base interactions energy: -402.372 where: short stacking energy: -150.653 Base-Backbone interact. energy: -0.002 local terms energy: -142.593087 where: bonds (distance) C4'-P energy: -20.051 bonds (distance) P-C4' energy: -23.450 flat angles C4'-P-C4' energy: -29.209 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -48.101 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -497.615602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.615602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.908204 (E_RNA) where: Base-Base interactions energy: -356.364 where: short stacking energy: -134.091 Base-Backbone interact. energy: 0.694 local terms energy: -143.238018 where: bonds (distance) C4'-P energy: -29.671 bonds (distance) P-C4' energy: -27.578 flat angles C4'-P-C4' energy: -29.064 flat angles P-C4'-P energy: -19.020 tors. eta vs tors. theta energy: -37.905 Dist. restrs. and SS energy: 1.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -476.122208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.122208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.334093 (E_RNA) where: Base-Base interactions energy: -363.377 where: short stacking energy: -132.351 Base-Backbone interact. energy: -0.017 local terms energy: -113.939829 where: bonds (distance) C4'-P energy: -11.547 bonds (distance) P-C4' energy: -21.400 flat angles C4'-P-C4' energy: -26.816 flat angles P-C4'-P energy: -19.061 tors. eta vs tors. theta energy: -35.116 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: 459 Temperature: 1.350000 Total energy: -491.795935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.795935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.302596 (E_RNA) where: Base-Base interactions energy: -367.700 where: short stacking energy: -132.383 Base-Backbone interact. energy: -0.484 local terms energy: -124.118009 where: bonds (distance) C4'-P energy: -24.423 bonds (distance) P-C4' energy: -28.881 flat angles C4'-P-C4' energy: -22.533 flat angles P-C4'-P energy: -11.047 tors. eta vs tors. theta energy: -37.234 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -592.261610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.261610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.699344 (E_RNA) where: Base-Base interactions energy: -423.224 where: short stacking energy: -163.454 Base-Backbone interact. energy: -0.000 local terms energy: -169.474554 where: bonds (distance) C4'-P energy: -29.218 bonds (distance) P-C4' energy: -27.358 flat angles C4'-P-C4' energy: -35.218 flat angles P-C4'-P energy: -27.154 tors. eta vs tors. theta energy: -50.527 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -587.975043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.975043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.373359 (E_RNA) where: Base-Base interactions energy: -427.898 where: short stacking energy: -166.691 Base-Backbone interact. energy: -0.001 local terms energy: -160.473806 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -29.710 flat angles C4'-P-C4' energy: -30.420 flat angles P-C4'-P energy: -27.048 tors. eta vs tors. theta energy: -47.967 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -591.981488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.981488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.223988 (E_RNA) where: Base-Base interactions energy: -425.729 where: short stacking energy: -161.999 Base-Backbone interact. energy: -0.001 local terms energy: -166.863178 where: bonds (distance) C4'-P energy: -27.390 bonds (distance) P-C4' energy: -31.154 flat angles C4'-P-C4' energy: -30.777 flat angles P-C4'-P energy: -26.490 tors. eta vs tors. theta energy: -51.052 Dist. restrs. and SS energy: 0.243 (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: 9 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -563.827101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.827101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.623872 (E_RNA) where: Base-Base interactions energy: -413.342 where: short stacking energy: -155.376 Base-Backbone interact. energy: -0.007 local terms energy: -151.274882 where: bonds (distance) C4'-P energy: -28.130 bonds (distance) P-C4' energy: -19.623 flat angles C4'-P-C4' energy: -31.813 flat angles P-C4'-P energy: -21.804 tors. eta vs tors. theta energy: -49.904 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: 5, replica: 5 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -568.460650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.460650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.482903 (E_RNA) where: Base-Base interactions energy: -421.549 where: short stacking energy: -168.017 Base-Backbone interact. energy: -0.002 local terms energy: -146.931968 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -24.967 flat angles C4'-P-C4' energy: -28.810 flat angles P-C4'-P energy: -19.525 tors. eta vs tors. theta energy: -50.170 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -558.656647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.656647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.116598 (E_RNA) where: Base-Base interactions energy: -406.787 where: short stacking energy: -153.456 Base-Backbone interact. energy: -0.001 local terms energy: -152.328495 where: bonds (distance) C4'-P energy: -17.872 bonds (distance) P-C4' energy: -30.001 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -25.435 tors. eta vs tors. theta energy: -48.341 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -544.012708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.012708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.836850 (E_RNA) where: Base-Base interactions energy: -407.675 where: short stacking energy: -156.590 Base-Backbone interact. energy: -0.010 local terms energy: -137.152387 where: bonds (distance) C4'-P energy: -17.376 bonds (distance) P-C4' energy: -22.978 flat angles C4'-P-C4' energy: -28.396 flat angles P-C4'-P energy: -18.423 tors. eta vs tors. theta energy: -49.979 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: 8, replica: 8 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -500.014681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.014681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.709308 (E_RNA) where: Base-Base interactions energy: -379.598 where: short stacking energy: -137.319 Base-Backbone interact. energy: 0.696 local terms energy: -121.807586 where: bonds (distance) C4'-P energy: -20.127 bonds (distance) P-C4' energy: -23.256 flat angles C4'-P-C4' energy: -23.220 flat angles P-C4'-P energy: -17.463 tors. eta vs tors. theta energy: -37.742 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -480.376518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.376518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.313368 (E_RNA) where: Base-Base interactions energy: -363.131 where: short stacking energy: -128.752 Base-Backbone interact. energy: 3.175 local terms energy: -121.357826 where: bonds (distance) C4'-P energy: -22.825 bonds (distance) P-C4' energy: -20.769 flat angles C4'-P-C4' energy: -24.505 flat angles P-C4'-P energy: -15.368 tors. eta vs tors. theta energy: -37.891 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -469.327881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.327881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.411258 (E_RNA) where: Base-Base interactions energy: -336.279 where: short stacking energy: -124.397 Base-Backbone interact. energy: 0.541 local terms energy: -141.412385 where: bonds (distance) C4'-P energy: -25.650 bonds (distance) P-C4' energy: -28.344 flat angles C4'-P-C4' energy: -29.182 flat angles P-C4'-P energy: -19.105 tors. eta vs tors. theta energy: -39.131 Dist. restrs. and SS energy: 4.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.739 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -591.882115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.882115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.020638 (E_RNA) where: Base-Base interactions energy: -430.692 where: short stacking energy: -159.312 Base-Backbone interact. energy: -0.005 local terms energy: -161.323699 where: bonds (distance) C4'-P energy: -30.823 bonds (distance) P-C4' energy: -30.108 flat angles C4'-P-C4' energy: -30.175 flat angles P-C4'-P energy: -21.088 tors. eta vs tors. theta energy: -49.130 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -600.167065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.167065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.331929 (E_RNA) where: Base-Base interactions energy: -434.335 where: short stacking energy: -172.702 Base-Backbone interact. energy: -0.001 local terms energy: -165.995725 where: bonds (distance) C4'-P energy: -29.038 bonds (distance) P-C4' energy: -28.012 flat angles C4'-P-C4' energy: -29.861 flat angles P-C4'-P energy: -27.416 tors. eta vs tors. theta energy: -51.669 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: 2 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -579.455879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.455879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.714904 (E_RNA) where: Base-Base interactions energy: -422.310 where: short stacking energy: -162.195 Base-Backbone interact. energy: -0.001 local terms energy: -157.404732 where: bonds (distance) C4'-P energy: -21.764 bonds (distance) P-C4' energy: -26.970 flat angles C4'-P-C4' energy: -33.209 flat angles P-C4'-P energy: -25.664 tors. eta vs tors. theta energy: -49.797 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -573.277608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.277608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.364458 (E_RNA) where: Base-Base interactions energy: -415.376 where: short stacking energy: -157.613 Base-Backbone interact. energy: -0.141 local terms energy: -157.847529 where: bonds (distance) C4'-P energy: -27.726 bonds (distance) P-C4' energy: -31.245 flat angles C4'-P-C4' energy: -25.544 flat angles P-C4'-P energy: -25.071 tors. eta vs tors. theta energy: -48.262 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: 5, replica: 9 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -576.043880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.043880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.252388 (E_RNA) where: Base-Base interactions energy: -418.102 where: short stacking energy: -162.637 Base-Backbone interact. energy: -0.001 local terms energy: -158.150076 where: bonds (distance) C4'-P energy: -29.212 bonds (distance) P-C4' energy: -26.093 flat angles C4'-P-C4' energy: -29.490 flat angles P-C4'-P energy: -25.041 tors. eta vs tors. theta energy: -48.314 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -553.422146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.422146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.948569 (E_RNA) where: Base-Base interactions energy: -409.248 where: short stacking energy: -152.166 Base-Backbone interact. energy: -0.010 local terms energy: -144.737693 where: bonds (distance) C4'-P energy: -30.076 bonds (distance) P-C4' energy: -25.045 flat angles C4'-P-C4' energy: -23.777 flat angles P-C4'-P energy: -16.899 tors. eta vs tors. theta energy: -48.941 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -537.093353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.093353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.289521 (E_RNA) where: Base-Base interactions energy: -394.908 where: short stacking energy: -142.840 Base-Backbone interact. energy: -0.287 local terms energy: -142.094518 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -25.767 flat angles C4'-P-C4' energy: -25.548 flat angles P-C4'-P energy: -17.769 tors. eta vs tors. theta energy: -46.457 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -508.107237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.107237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.124019 (E_RNA) where: Base-Base interactions energy: -379.983 where: short stacking energy: -136.539 Base-Backbone interact. energy: -0.342 local terms energy: -129.798486 where: bonds (distance) C4'-P energy: -29.988 bonds (distance) P-C4' energy: -19.577 flat angles C4'-P-C4' energy: -24.062 flat angles P-C4'-P energy: -16.893 tors. eta vs tors. theta energy: -39.278 Dist. restrs. and SS energy: 2.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -479.493639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.493639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.104460 (E_RNA) where: Base-Base interactions energy: -355.741 where: short stacking energy: -128.661 Base-Backbone interact. energy: 1.709 local terms energy: -130.072249 where: bonds (distance) C4'-P energy: -15.184 bonds (distance) P-C4' energy: -26.145 flat angles C4'-P-C4' energy: -28.652 flat angles P-C4'-P energy: -20.124 tors. eta vs tors. theta energy: -39.967 Dist. restrs. and SS energy: 4.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -467.883836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.883836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.593180 (E_RNA) where: Base-Base interactions energy: -334.244 where: short stacking energy: -129.323 Base-Backbone interact. energy: -0.011 local terms energy: -139.338219 where: bonds (distance) C4'-P energy: -20.991 bonds (distance) P-C4' energy: -29.623 flat angles C4'-P-C4' energy: -26.401 flat angles P-C4'-P energy: -17.904 tors. eta vs tors. theta energy: -44.419 Dist. restrs. and SS energy: 5.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -594.265912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.265912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.693754 (E_RNA) where: Base-Base interactions energy: -427.230 where: short stacking energy: -162.722 Base-Backbone interact. energy: -0.116 local terms energy: -167.347961 where: bonds (distance) C4'-P energy: -30.193 bonds (distance) P-C4' energy: -29.472 flat angles C4'-P-C4' energy: -34.465 flat angles P-C4'-P energy: -24.698 tors. eta vs tors. theta energy: -48.520 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -579.575336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.575336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.775071 (E_RNA) where: Base-Base interactions energy: -425.371 where: short stacking energy: -162.158 Base-Backbone interact. energy: -0.293 local terms energy: -154.111042 where: bonds (distance) C4'-P energy: -20.654 bonds (distance) P-C4' energy: -25.084 flat angles C4'-P-C4' energy: -33.560 flat angles P-C4'-P energy: -25.261 tors. eta vs tors. theta energy: -49.553 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: 462 Temperature: 1.000000 Total energy: -579.913349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.913349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.094294 (E_RNA) where: Base-Base interactions energy: -424.912 where: short stacking energy: -162.769 Base-Backbone interact. energy: -0.174 local terms energy: -155.009098 where: bonds (distance) C4'-P energy: -26.736 bonds (distance) P-C4' energy: -24.855 flat angles C4'-P-C4' energy: -29.322 flat angles P-C4'-P energy: -24.441 tors. eta vs tors. theta energy: -49.655 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -571.249747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.249747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.342400 (E_RNA) where: Base-Base interactions energy: -421.360 where: short stacking energy: -161.776 Base-Backbone interact. energy: -0.124 local terms energy: -149.858198 where: bonds (distance) C4'-P energy: -21.487 bonds (distance) P-C4' energy: -28.400 flat angles C4'-P-C4' energy: -28.758 flat angles P-C4'-P energy: -20.435 tors. eta vs tors. theta energy: -50.778 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -557.846327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.846327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.982379 (E_RNA) where: Base-Base interactions energy: -410.007 where: short stacking energy: -157.096 Base-Backbone interact. energy: -0.814 local terms energy: -147.161540 where: bonds (distance) C4'-P energy: -23.524 bonds (distance) P-C4' energy: -21.828 flat angles C4'-P-C4' energy: -30.119 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -48.228 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -560.685898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.685898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.128796 (E_RNA) where: Base-Base interactions energy: -406.967 where: short stacking energy: -156.109 Base-Backbone interact. energy: -0.004 local terms energy: -154.157851 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -29.987 flat angles C4'-P-C4' energy: -27.194 flat angles P-C4'-P energy: -21.079 tors. eta vs tors. theta energy: -49.873 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: 7, replica: 4 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -541.270016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.270016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.498729 (E_RNA) where: Base-Base interactions energy: -403.685 where: short stacking energy: -144.545 Base-Backbone interact. energy: -0.125 local terms energy: -137.688374 where: bonds (distance) C4'-P energy: -29.941 bonds (distance) P-C4' energy: -17.282 flat angles C4'-P-C4' energy: -29.134 flat angles P-C4'-P energy: -13.543 tors. eta vs tors. theta energy: -47.789 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -488.794600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.794600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.112470 (E_RNA) where: Base-Base interactions energy: -368.187 where: short stacking energy: -135.571 Base-Backbone interact. energy: 0.059 local terms energy: -122.984807 where: bonds (distance) C4'-P energy: -17.462 bonds (distance) P-C4' energy: -18.223 flat angles C4'-P-C4' energy: -30.825 flat angles P-C4'-P energy: -17.162 tors. eta vs tors. theta energy: -39.313 Dist. restrs. and SS energy: 2.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -481.450317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.450317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.513064 (E_RNA) where: Base-Base interactions energy: -371.185 where: short stacking energy: -132.838 Base-Backbone interact. energy: 2.724 local terms energy: -115.052039 where: bonds (distance) C4'-P energy: -19.496 bonds (distance) P-C4' energy: -19.413 flat angles C4'-P-C4' energy: -23.260 flat angles P-C4'-P energy: -16.607 tors. eta vs tors. theta energy: -36.276 Dist. restrs. and SS energy: 2.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -535.084936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.084936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.368586 (E_RNA) where: Base-Base interactions energy: -403.475 where: short stacking energy: -155.922 Base-Backbone interact. energy: -0.066 local terms energy: -132.332915 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -22.971 flat angles C4'-P-C4' energy: -28.952 flat angles P-C4'-P energy: -11.533 tors. eta vs tors. theta energy: -44.541 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.505 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -598.428330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.428330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.618885 (E_RNA) where: Base-Base interactions energy: -433.549 where: short stacking energy: -166.872 Base-Backbone interact. energy: -0.280 local terms energy: -164.790035 where: bonds (distance) C4'-P energy: -23.178 bonds (distance) P-C4' energy: -30.660 flat angles C4'-P-C4' energy: -31.878 flat angles P-C4'-P energy: -28.913 tors. eta vs tors. theta energy: -50.161 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -592.982055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.982055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.447928 (E_RNA) where: Base-Base interactions energy: -428.215 where: short stacking energy: -167.849 Base-Backbone interact. energy: -0.122 local terms energy: -165.110709 where: bonds (distance) C4'-P energy: -29.343 bonds (distance) P-C4' energy: -27.562 flat angles C4'-P-C4' energy: -31.774 flat angles P-C4'-P energy: -25.466 tors. eta vs tors. theta energy: -50.966 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -577.829466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.829466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.863905 (E_RNA) where: Base-Base interactions energy: -427.333 where: short stacking energy: -169.040 Base-Backbone interact. energy: -0.631 local terms energy: -149.900770 where: bonds (distance) C4'-P energy: -20.832 bonds (distance) P-C4' energy: -28.990 flat angles C4'-P-C4' energy: -31.949 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: -45.064 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -573.395868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.395868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.746596 (E_RNA) where: Base-Base interactions energy: -417.247 where: short stacking energy: -162.430 Base-Backbone interact. energy: -0.206 local terms energy: -156.293684 where: bonds (distance) C4'-P energy: -21.238 bonds (distance) P-C4' energy: -31.318 flat angles C4'-P-C4' energy: -32.804 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -48.295 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -569.032947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.032947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.583303 (E_RNA) where: Base-Base interactions energy: -413.398 where: short stacking energy: -156.984 Base-Backbone interact. energy: -0.243 local terms energy: -155.941506 where: bonds (distance) C4'-P energy: -32.512 bonds (distance) P-C4' energy: -26.300 flat angles C4'-P-C4' energy: -29.910 flat angles P-C4'-P energy: -18.556 tors. eta vs tors. theta energy: -48.664 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -534.693209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.693209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.048858 (E_RNA) where: Base-Base interactions energy: -401.183 where: short stacking energy: -153.008 Base-Backbone interact. energy: -0.002 local terms energy: -133.864453 where: bonds (distance) C4'-P energy: -5.032 bonds (distance) P-C4' energy: -28.835 flat angles C4'-P-C4' energy: -28.227 flat angles P-C4'-P energy: -25.750 tors. eta vs tors. theta energy: -46.019 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: 463 Temperature: 1.200000 Total energy: -547.570563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.570563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.042756 (E_RNA) where: Base-Base interactions energy: -411.394 where: short stacking energy: -157.616 Base-Backbone interact. energy: -0.239 local terms energy: -136.409594 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -16.251 flat angles C4'-P-C4' energy: -26.831 flat angles P-C4'-P energy: -20.698 tors. eta vs tors. theta energy: -48.554 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -491.423820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.423820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.959098 (E_RNA) where: Base-Base interactions energy: -364.307 where: short stacking energy: -141.322 Base-Backbone interact. energy: 0.708 local terms energy: -129.360238 where: bonds (distance) C4'-P energy: -19.393 bonds (distance) P-C4' energy: -29.807 flat angles C4'-P-C4' energy: -26.936 flat angles P-C4'-P energy: -13.155 tors. eta vs tors. theta energy: -40.070 Dist. restrs. and SS energy: 1.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -509.009888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.009888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.674217 (E_RNA) where: Base-Base interactions energy: -374.328 where: short stacking energy: -134.855 Base-Backbone interact. energy: 2.861 local terms energy: -140.207503 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -27.446 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -20.215 tors. eta vs tors. theta energy: -39.132 Dist. restrs. and SS energy: 2.664 (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: 7 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -547.487757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.487757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.845231 (E_RNA) where: Base-Base interactions energy: -401.473 where: short stacking energy: -154.490 Base-Backbone interact. energy: -0.008 local terms energy: -146.449296 where: bonds (distance) C4'-P energy: -31.353 bonds (distance) P-C4' energy: -18.853 flat angles C4'-P-C4' energy: -33.262 flat angles P-C4'-P energy: -12.633 tors. eta vs tors. theta energy: -50.348 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -590.959771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.959771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.186045 (E_RNA) where: Base-Base interactions energy: -431.987 where: short stacking energy: -169.234 Base-Backbone interact. energy: -0.003 local terms energy: -159.196483 where: bonds (distance) C4'-P energy: -28.950 bonds (distance) P-C4' energy: -26.460 flat angles C4'-P-C4' energy: -28.953 flat angles P-C4'-P energy: -24.764 tors. eta vs tors. theta energy: -50.069 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -581.213013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.213013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.669382 (E_RNA) where: Base-Base interactions energy: -421.264 where: short stacking energy: -163.109 Base-Backbone interact. energy: -0.001 local terms energy: -160.403842 where: bonds (distance) C4'-P energy: -27.705 bonds (distance) P-C4' energy: -26.289 flat angles C4'-P-C4' energy: -32.336 flat angles P-C4'-P energy: -24.700 tors. eta vs tors. theta energy: -49.375 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -582.767310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.767310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.861053 (E_RNA) where: Base-Base interactions energy: -418.303 where: short stacking energy: -160.133 Base-Backbone interact. energy: -0.001 local terms energy: -166.008205 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -34.949 flat angles C4'-P-C4' energy: -30.000 flat angles P-C4'-P energy: -27.031 tors. eta vs tors. theta energy: -47.086 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.451 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -568.848540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.848540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.145677 (E_RNA) where: Base-Base interactions energy: -417.676 where: short stacking energy: -166.086 Base-Backbone interact. energy: -0.125 local terms energy: -151.345488 where: bonds (distance) C4'-P energy: -20.559 bonds (distance) P-C4' energy: -25.259 flat angles C4'-P-C4' energy: -34.704 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -47.298 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: 2 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -572.549357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.549357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.745287 (E_RNA) where: Base-Base interactions energy: -424.795 where: short stacking energy: -165.620 Base-Backbone interact. energy: -0.001 local terms energy: -147.949365 where: bonds (distance) C4'-P energy: -26.075 bonds (distance) P-C4' energy: -24.888 flat angles C4'-P-C4' energy: -25.316 flat angles P-C4'-P energy: -23.199 tors. eta vs tors. theta energy: -48.471 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -529.673543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.673543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.322448 (E_RNA) where: Base-Base interactions energy: -392.482 where: short stacking energy: -145.591 Base-Backbone interact. energy: -0.015 local terms energy: -137.825343 where: bonds (distance) C4'-P energy: -19.532 bonds (distance) P-C4' energy: -25.481 flat angles C4'-P-C4' energy: -24.296 flat angles P-C4'-P energy: -20.811 tors. eta vs tors. theta energy: -47.705 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -566.746765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.746765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.878558 (E_RNA) where: Base-Base interactions energy: -421.231 where: short stacking energy: -157.969 Base-Backbone interact. energy: -0.002 local terms energy: -145.645770 where: bonds (distance) C4'-P energy: -21.263 bonds (distance) P-C4' energy: -21.947 flat angles C4'-P-C4' energy: -32.304 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -48.705 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: 8, replica: 10 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -498.592373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.592373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.201323 (E_RNA) where: Base-Base interactions energy: -382.123 where: short stacking energy: -142.010 Base-Backbone interact. energy: -0.334 local terms energy: -116.744297 where: bonds (distance) C4'-P energy: -13.864 bonds (distance) P-C4' energy: -20.205 flat angles C4'-P-C4' energy: -25.603 flat angles P-C4'-P energy: -17.300 tors. eta vs tors. theta energy: -39.772 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -554.207281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.207281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.825015 (E_RNA) where: Base-Base interactions energy: -413.068 where: short stacking energy: -153.017 Base-Backbone interact. energy: -0.006 local terms energy: -141.751104 where: bonds (distance) C4'-P energy: -19.317 bonds (distance) P-C4' energy: -25.271 flat angles C4'-P-C4' energy: -32.027 flat angles P-C4'-P energy: -15.698 tors. eta vs tors. theta energy: -49.438 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: 10, replica: 8 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -487.749677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.749677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.156318 (E_RNA) where: Base-Base interactions energy: -363.834 where: short stacking energy: -133.335 Base-Backbone interact. energy: 3.477 local terms energy: -128.799016 where: bonds (distance) C4'-P energy: -18.848 bonds (distance) P-C4' energy: -23.249 flat angles C4'-P-C4' energy: -26.319 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: -36.622 Dist. restrs. and SS energy: 1.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -589.589311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.589311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.723683 (E_RNA) where: Base-Base interactions energy: -429.460 where: short stacking energy: -164.536 Base-Backbone interact. energy: -0.001 local terms energy: -160.262920 where: bonds (distance) C4'-P energy: -27.414 bonds (distance) P-C4' energy: -29.712 flat angles C4'-P-C4' energy: -31.257 flat angles P-C4'-P energy: -22.818 tors. eta vs tors. theta energy: -49.063 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -585.607585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.607585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.766774 (E_RNA) where: Base-Base interactions energy: -419.058 where: short stacking energy: -161.607 Base-Backbone interact. energy: -0.249 local terms energy: -166.458980 where: bonds (distance) C4'-P energy: -31.613 bonds (distance) P-C4' energy: -27.757 flat angles C4'-P-C4' energy: -31.321 flat angles P-C4'-P energy: -26.234 tors. eta vs tors. theta energy: -49.534 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -578.916605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.916605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.422366 (E_RNA) where: Base-Base interactions energy: -422.649 where: short stacking energy: -169.002 Base-Backbone interact. energy: -0.003 local terms energy: -156.770941 where: bonds (distance) C4'-P energy: -24.364 bonds (distance) P-C4' energy: -24.480 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -24.069 tors. eta vs tors. theta energy: -52.751 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: 465 Temperature: 1.050000 Total energy: -577.754409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.754409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.273927 (E_RNA) where: Base-Base interactions energy: -416.459 where: short stacking energy: -160.696 Base-Backbone interact. energy: -0.001 local terms energy: -161.814437 where: bonds (distance) C4'-P energy: -27.830 bonds (distance) P-C4' energy: -27.300 flat angles C4'-P-C4' energy: -31.895 flat angles P-C4'-P energy: -24.529 tors. eta vs tors. theta energy: -50.261 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -562.044594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.044594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.816092 (E_RNA) where: Base-Base interactions energy: -406.949 where: short stacking energy: -153.588 Base-Backbone interact. energy: -0.002 local terms energy: -155.864621 where: bonds (distance) C4'-P energy: -26.934 bonds (distance) P-C4' energy: -28.470 flat angles C4'-P-C4' energy: -28.538 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: -48.974 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -554.498087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.498087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.949305 (E_RNA) where: Base-Base interactions energy: -415.433 where: short stacking energy: -159.416 Base-Backbone interact. energy: -0.003 local terms energy: -139.512472 where: bonds (distance) C4'-P energy: -27.059 bonds (distance) P-C4' energy: -23.651 flat angles C4'-P-C4' energy: -21.229 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -45.950 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -526.041130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.041130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.490780 (E_RNA) where: Base-Base interactions energy: -394.397 where: short stacking energy: -153.909 Base-Backbone interact. energy: -0.002 local terms energy: -132.091845 where: bonds (distance) C4'-P energy: -19.593 bonds (distance) P-C4' energy: -14.956 flat angles C4'-P-C4' energy: -28.653 flat angles P-C4'-P energy: -23.771 tors. eta vs tors. theta energy: -45.119 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -549.543928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.543928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.977827 (E_RNA) where: Base-Base interactions energy: -399.276 where: short stacking energy: -150.322 Base-Backbone interact. energy: 1.410 local terms energy: -152.112369 where: bonds (distance) C4'-P energy: -29.997 bonds (distance) P-C4' energy: -23.312 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -16.652 tors. eta vs tors. theta energy: -50.312 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: 9, replica: 10 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -501.392621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.392621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.711729 (E_RNA) where: Base-Base interactions energy: -363.009 where: short stacking energy: -133.619 Base-Backbone interact. energy: 0.514 local terms energy: -140.216034 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -31.310 flat angles C4'-P-C4' energy: -27.853 flat angles P-C4'-P energy: -17.885 tors. eta vs tors. theta energy: -40.056 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: 10, replica: 8 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -471.002196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.002196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.861013 (E_RNA) where: Base-Base interactions energy: -347.599 where: short stacking energy: -127.814 Base-Backbone interact. energy: 1.041 local terms energy: -127.303034 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -24.489 flat angles C4'-P-C4' energy: -27.360 flat angles P-C4'-P energy: -16.353 tors. eta vs tors. theta energy: -33.443 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: 1, replica: 6 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -587.739741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.739741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.044815 (E_RNA) where: Base-Base interactions energy: -431.767 where: short stacking energy: -167.280 Base-Backbone interact. energy: -0.000 local terms energy: -156.276915 where: bonds (distance) C4'-P energy: -22.481 bonds (distance) P-C4' energy: -23.733 flat angles C4'-P-C4' energy: -33.387 flat angles P-C4'-P energy: -26.521 tors. eta vs tors. theta energy: -50.155 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -586.461885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.461885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.788594 (E_RNA) where: Base-Base interactions energy: -426.777 where: short stacking energy: -161.139 Base-Backbone interact. energy: -0.000 local terms energy: -160.011008 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -31.371 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -24.718 tors. eta vs tors. theta energy: -48.488 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: 2 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -576.675588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.675588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.032883 (E_RNA) where: Base-Base interactions energy: -420.095 where: short stacking energy: -162.464 Base-Backbone interact. energy: -0.239 local terms energy: -156.698523 where: bonds (distance) C4'-P energy: -27.753 bonds (distance) P-C4' energy: -30.304 flat angles C4'-P-C4' energy: -28.285 flat angles P-C4'-P energy: -22.939 tors. eta vs tors. theta energy: -47.417 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -575.036794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.036794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.187293 (E_RNA) where: Base-Base interactions energy: -418.686 where: short stacking energy: -161.555 Base-Backbone interact. energy: -0.001 local terms energy: -156.499765 where: bonds (distance) C4'-P energy: -25.218 bonds (distance) P-C4' energy: -28.426 flat angles C4'-P-C4' energy: -31.524 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -48.164 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -560.369607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.369607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.607422 (E_RNA) where: Base-Base interactions energy: -408.104 where: short stacking energy: -157.072 Base-Backbone interact. energy: -0.015 local terms energy: -152.488924 where: bonds (distance) C4'-P energy: -20.721 bonds (distance) P-C4' energy: -26.802 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -27.017 tors. eta vs tors. theta energy: -48.471 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -566.846648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.846648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.234083 (E_RNA) where: Base-Base interactions energy: -419.035 where: short stacking energy: -159.348 Base-Backbone interact. energy: -0.280 local terms energy: -147.918634 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -23.538 flat angles C4'-P-C4' energy: -28.738 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: -49.830 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -545.860661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.860661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.235134 (E_RNA) where: Base-Base interactions energy: -411.772 where: short stacking energy: -156.616 Base-Backbone interact. energy: -0.002 local terms energy: -134.461166 where: bonds (distance) C4'-P energy: -14.452 bonds (distance) P-C4' energy: -20.666 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -20.083 tors. eta vs tors. theta energy: -48.773 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -528.551201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.551201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.679714 (E_RNA) where: Base-Base interactions energy: -378.455 where: short stacking energy: -134.398 Base-Backbone interact. energy: -0.008 local terms energy: -150.216984 where: bonds (distance) C4'-P energy: -25.161 bonds (distance) P-C4' energy: -29.892 flat angles C4'-P-C4' energy: -28.089 flat angles P-C4'-P energy: -25.006 tors. eta vs tors. theta energy: -42.068 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: 9, replica: 8 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -491.848229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.848229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.798173 (E_RNA) where: Base-Base interactions energy: -381.953 where: short stacking energy: -136.542 Base-Backbone interact. energy: 3.067 local terms energy: -113.912294 where: bonds (distance) C4'-P energy: -14.538 bonds (distance) P-C4' energy: -16.990 flat angles C4'-P-C4' energy: -30.261 flat angles P-C4'-P energy: -18.608 tors. eta vs tors. theta energy: -33.515 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: 10, replica: 10 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -486.956091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.956091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.264872 (E_RNA) where: Base-Base interactions energy: -355.522 where: short stacking energy: -128.137 Base-Backbone interact. energy: 1.360 local terms energy: -134.102001 where: bonds (distance) C4'-P energy: -20.934 bonds (distance) P-C4' energy: -32.113 flat angles C4'-P-C4' energy: -22.776 flat angles P-C4'-P energy: -19.651 tors. eta vs tors. theta energy: -38.628 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: 1, replica: 6 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -587.062244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.062244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.436091 (E_RNA) where: Base-Base interactions energy: -423.199 where: short stacking energy: -163.852 Base-Backbone interact. energy: -0.001 local terms energy: -164.236330 where: bonds (distance) C4'-P energy: -28.101 bonds (distance) P-C4' energy: -30.991 flat angles C4'-P-C4' energy: -32.474 flat angles P-C4'-P energy: -23.813 tors. eta vs tors. theta energy: -48.857 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -587.017589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.017589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.291054 (E_RNA) where: Base-Base interactions energy: -428.154 where: short stacking energy: -163.940 Base-Backbone interact. energy: -0.280 local terms energy: -158.857600 where: bonds (distance) C4'-P energy: -23.143 bonds (distance) P-C4' energy: -30.315 flat angles C4'-P-C4' energy: -28.674 flat angles P-C4'-P energy: -25.550 tors. eta vs tors. theta energy: -51.176 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: 5 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -579.588206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.588206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.976427 (E_RNA) where: Base-Base interactions energy: -422.121 where: short stacking energy: -161.359 Base-Backbone interact. energy: -0.166 local terms energy: -157.689318 where: bonds (distance) C4'-P energy: -28.139 bonds (distance) P-C4' energy: -25.190 flat angles C4'-P-C4' energy: -32.083 flat angles P-C4'-P energy: -24.345 tors. eta vs tors. theta energy: -47.931 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: 9 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -574.801573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.801573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.064595 (E_RNA) where: Base-Base interactions energy: -418.716 where: short stacking energy: -155.205 Base-Backbone interact. energy: -0.282 local terms energy: -156.066464 where: bonds (distance) C4'-P energy: -21.358 bonds (distance) P-C4' energy: -27.363 flat angles C4'-P-C4' energy: -31.647 flat angles P-C4'-P energy: -24.846 tors. eta vs tors. theta energy: -50.853 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -568.697641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.697641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.231283 (E_RNA) where: Base-Base interactions energy: -408.620 where: short stacking energy: -160.012 Base-Backbone interact. energy: -0.002 local terms energy: -160.608822 where: bonds (distance) C4'-P energy: -20.736 bonds (distance) P-C4' energy: -33.283 flat angles C4'-P-C4' energy: -28.999 flat angles P-C4'-P energy: -27.756 tors. eta vs tors. theta energy: -49.835 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -545.340419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.340419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.541025 (E_RNA) where: Base-Base interactions energy: -402.692 where: short stacking energy: -155.674 Base-Backbone interact. energy: -0.294 local terms energy: -142.554909 where: bonds (distance) C4'-P energy: -10.893 bonds (distance) P-C4' energy: -28.035 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -50.068 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -548.533556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.533556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.806541 (E_RNA) where: Base-Base interactions energy: -405.503 where: short stacking energy: -147.774 Base-Backbone interact. energy: -0.001 local terms energy: -143.302199 where: bonds (distance) C4'-P energy: -17.115 bonds (distance) P-C4' energy: -26.925 flat angles C4'-P-C4' energy: -26.977 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: -49.745 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: 8, replica: 4 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -524.605537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.605537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.973234 (E_RNA) where: Base-Base interactions energy: -395.510 where: short stacking energy: -143.227 Base-Backbone interact. energy: -0.012 local terms energy: -129.450317 where: bonds (distance) C4'-P energy: -19.589 bonds (distance) P-C4' energy: -23.826 flat angles C4'-P-C4' energy: -22.944 flat angles P-C4'-P energy: -19.034 tors. eta vs tors. theta energy: -44.056 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: 8 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -493.822718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.822718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.295662 (E_RNA) where: Base-Base interactions energy: -372.767 where: short stacking energy: -141.415 Base-Backbone interact. energy: -0.782 local terms energy: -121.747043 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -20.486 flat angles C4'-P-C4' energy: -26.573 flat angles P-C4'-P energy: -12.727 tors. eta vs tors. theta energy: -37.114 Dist. restrs. and SS energy: 1.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -472.648358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.648358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.387315 (E_RNA) where: Base-Base interactions energy: -345.789 where: short stacking energy: -124.163 Base-Backbone interact. energy: 0.622 local terms energy: -132.220099 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -26.005 flat angles C4'-P-C4' energy: -23.519 flat angles P-C4'-P energy: -15.575 tors. eta vs tors. theta energy: -40.980 Dist. restrs. and SS energy: 4.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -589.864863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.864863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.015011 (E_RNA) where: Base-Base interactions energy: -430.497 where: short stacking energy: -164.486 Base-Backbone interact. energy: -0.002 local terms energy: -159.515306 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -31.055 flat angles C4'-P-C4' energy: -34.472 flat angles P-C4'-P energy: -22.433 tors. eta vs tors. theta energy: -47.246 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: 2, replica: 2 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -591.991638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.991638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.410786 (E_RNA) where: Base-Base interactions energy: -429.774 where: short stacking energy: -169.755 Base-Backbone interact. energy: -0.042 local terms energy: -162.595534 where: bonds (distance) C4'-P energy: -26.493 bonds (distance) P-C4' energy: -26.612 flat angles C4'-P-C4' energy: -33.442 flat angles P-C4'-P energy: -25.205 tors. eta vs tors. theta energy: -50.844 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -583.763831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.763831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.053399 (E_RNA) where: Base-Base interactions energy: -420.855 where: short stacking energy: -165.984 Base-Backbone interact. energy: -0.000 local terms energy: -163.197438 where: bonds (distance) C4'-P energy: -25.900 bonds (distance) P-C4' energy: -29.080 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -27.084 tors. eta vs tors. theta energy: -50.037 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: 468 Temperature: 1.050000 Total energy: -580.509616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.509616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.045294 (E_RNA) where: Base-Base interactions energy: -419.689 where: short stacking energy: -162.622 Base-Backbone interact. energy: -0.001 local terms energy: -161.355367 where: bonds (distance) C4'-P energy: -22.432 bonds (distance) P-C4' energy: -29.109 flat angles C4'-P-C4' energy: -32.109 flat angles P-C4'-P energy: -26.796 tors. eta vs tors. theta energy: -50.909 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -569.926535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.926535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.335135 (E_RNA) where: Base-Base interactions energy: -417.404 where: short stacking energy: -163.573 Base-Backbone interact. energy: -0.289 local terms energy: -152.642084 where: bonds (distance) C4'-P energy: -22.698 bonds (distance) P-C4' energy: -26.442 flat angles C4'-P-C4' energy: -28.611 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: -50.771 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -557.561264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.561264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.726235 (E_RNA) where: Base-Base interactions energy: -411.985 where: short stacking energy: -157.916 Base-Backbone interact. energy: -0.002 local terms energy: -145.739415 where: bonds (distance) C4'-P energy: -29.284 bonds (distance) P-C4' energy: -18.624 flat angles C4'-P-C4' energy: -27.432 flat angles P-C4'-P energy: -23.741 tors. eta vs tors. theta energy: -46.658 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -520.903038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.903038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.119494 (E_RNA) where: Base-Base interactions energy: -389.378 where: short stacking energy: -142.519 Base-Backbone interact. energy: -0.329 local terms energy: -131.412661 where: bonds (distance) C4'-P energy: -15.629 bonds (distance) P-C4' energy: -23.731 flat angles C4'-P-C4' energy: -23.922 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: -44.568 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: 3 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -550.843626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.843626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.296115 (E_RNA) where: Base-Base interactions energy: -409.343 where: short stacking energy: -156.883 Base-Backbone interact. energy: -0.004 local terms energy: -141.948690 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -25.309 flat angles C4'-P-C4' energy: -26.431 flat angles P-C4'-P energy: -15.647 tors. eta vs tors. theta energy: -50.632 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -495.724245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.724245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.070576 (E_RNA) where: Base-Base interactions energy: -379.763 where: short stacking energy: -135.379 Base-Backbone interact. energy: 2.990 local terms energy: -119.297521 where: bonds (distance) C4'-P energy: -19.341 bonds (distance) P-C4' energy: -25.930 flat angles C4'-P-C4' energy: -22.411 flat angles P-C4'-P energy: -14.628 tors. eta vs tors. theta energy: -36.988 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: 10, replica: 8 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -485.225567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.225567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.678020 (E_RNA) where: Base-Base interactions energy: -367.416 where: short stacking energy: -132.321 Base-Backbone interact. energy: 2.410 local terms energy: -122.672755 where: bonds (distance) C4'-P energy: -17.074 bonds (distance) P-C4' energy: -24.863 flat angles C4'-P-C4' energy: -22.856 flat angles P-C4'-P energy: -20.254 tors. eta vs tors. theta energy: -37.625 Dist. restrs. and SS energy: 2.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -594.844636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.844636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.958589 (E_RNA) where: Base-Base interactions energy: -429.183 where: short stacking energy: -168.285 Base-Backbone interact. energy: -0.249 local terms energy: -165.526494 where: bonds (distance) C4'-P energy: -27.472 bonds (distance) P-C4' energy: -27.527 flat angles C4'-P-C4' energy: -33.490 flat angles P-C4'-P energy: -25.590 tors. eta vs tors. theta energy: -51.447 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: 9 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -591.778988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.778988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.211506 (E_RNA) where: Base-Base interactions energy: -431.927 where: short stacking energy: -169.566 Base-Backbone interact. energy: -0.050 local terms energy: -160.234349 where: bonds (distance) C4'-P energy: -29.035 bonds (distance) P-C4' energy: -20.232 flat angles C4'-P-C4' energy: -32.444 flat angles P-C4'-P energy: -26.740 tors. eta vs tors. theta energy: -51.784 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: 3, replica: 2 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -581.265295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.265295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.626075 (E_RNA) where: Base-Base interactions energy: -419.462 where: short stacking energy: -162.966 Base-Backbone interact. energy: -0.002 local terms energy: -162.162237 where: bonds (distance) C4'-P energy: -28.580 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -34.091 flat angles P-C4'-P energy: -22.283 tors. eta vs tors. theta energy: -50.962 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: 1 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -561.992897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.992897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.788367 (E_RNA) where: Base-Base interactions energy: -419.342 where: short stacking energy: -163.594 Base-Backbone interact. energy: -0.009 local terms energy: -143.437728 where: bonds (distance) C4'-P energy: -19.976 bonds (distance) P-C4' energy: -29.437 flat angles C4'-P-C4' energy: -27.584 flat angles P-C4'-P energy: -18.901 tors. eta vs tors. theta energy: -47.540 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: 5, replica: 5 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -581.084466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.084466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.142448 (E_RNA) where: Base-Base interactions energy: -425.533 where: short stacking energy: -165.215 Base-Backbone interact. energy: -0.001 local terms energy: -155.608532 where: bonds (distance) C4'-P energy: -24.754 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -30.322 flat angles P-C4'-P energy: -23.069 tors. eta vs tors. theta energy: -50.302 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -549.708152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.708152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.800388 (E_RNA) where: Base-Base interactions energy: -400.618 where: short stacking energy: -151.633 Base-Backbone interact. energy: -0.395 local terms energy: -150.246123 where: bonds (distance) C4'-P energy: -29.740 bonds (distance) P-C4' energy: -25.604 flat angles C4'-P-C4' energy: -26.595 flat angles P-C4'-P energy: -20.935 tors. eta vs tors. theta energy: -47.372 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.458 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -527.998074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.998074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.443518 (E_RNA) where: Base-Base interactions energy: -396.784 where: short stacking energy: -152.369 Base-Backbone interact. energy: -0.003 local terms energy: -131.656016 where: bonds (distance) C4'-P energy: -4.933 bonds (distance) P-C4' energy: -32.573 flat angles C4'-P-C4' energy: -25.738 flat angles P-C4'-P energy: -22.287 tors. eta vs tors. theta energy: -46.125 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: 8, replica: 3 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -550.167101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.167101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.499180 (E_RNA) where: Base-Base interactions energy: -417.059 where: short stacking energy: -156.893 Base-Backbone interact. energy: -0.002 local terms energy: -133.438795 where: bonds (distance) C4'-P energy: -17.800 bonds (distance) P-C4' energy: -23.179 flat angles C4'-P-C4' energy: -25.057 flat angles P-C4'-P energy: -20.376 tors. eta vs tors. theta energy: -47.027 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -477.330463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.330463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.830142 (E_RNA) where: Base-Base interactions energy: -362.939 where: short stacking energy: -135.170 Base-Backbone interact. energy: 0.758 local terms energy: -121.648855 where: bonds (distance) C4'-P energy: -17.822 bonds (distance) P-C4' energy: -21.018 flat angles C4'-P-C4' energy: -27.662 flat angles P-C4'-P energy: -18.118 tors. eta vs tors. theta energy: -37.029 Dist. restrs. and SS energy: 6.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -451.976865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.976865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.473888 (E_RNA) where: Base-Base interactions energy: -325.070 where: short stacking energy: -118.468 Base-Backbone interact. energy: -1.997 local terms energy: -128.406605 where: bonds (distance) C4'-P energy: -19.623 bonds (distance) P-C4' energy: -23.196 flat angles C4'-P-C4' energy: -31.302 flat angles P-C4'-P energy: -20.479 tors. eta vs tors. theta energy: -33.807 Dist. restrs. and SS energy: 3.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -591.157426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.157426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.326642 (E_RNA) where: Base-Base interactions energy: -427.523 where: short stacking energy: -164.605 Base-Backbone interact. energy: -0.002 local terms energy: -163.801959 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -30.834 flat angles C4'-P-C4' energy: -32.538 flat angles P-C4'-P energy: -26.926 tors. eta vs tors. theta energy: -50.751 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: 6 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -583.648532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.648532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.144648 (E_RNA) where: Base-Base interactions energy: -430.273 where: short stacking energy: -164.554 Base-Backbone interact. energy: -0.001 local terms energy: -153.870534 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -23.911 flat angles C4'-P-C4' energy: -32.950 flat angles P-C4'-P energy: -24.902 tors. eta vs tors. theta energy: -48.004 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -574.161148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.161148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.456865 (E_RNA) where: Base-Base interactions energy: -423.956 where: short stacking energy: -160.672 Base-Backbone interact. energy: -0.001 local terms energy: -150.499910 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -27.771 flat angles C4'-P-C4' energy: -27.393 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -49.151 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -568.637016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.637016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.080611 (E_RNA) where: Base-Base interactions energy: -411.637 where: short stacking energy: -159.032 Base-Backbone interact. energy: -0.004 local terms energy: -157.439654 where: bonds (distance) C4'-P energy: -30.510 bonds (distance) P-C4' energy: -31.265 flat angles C4'-P-C4' energy: -27.240 flat angles P-C4'-P energy: -19.308 tors. eta vs tors. theta energy: -49.117 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -571.040879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.040879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.367066 (E_RNA) where: Base-Base interactions energy: -426.304 where: short stacking energy: -167.634 Base-Backbone interact. energy: -0.001 local terms energy: -145.062301 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -18.437 flat angles C4'-P-C4' energy: -31.746 flat angles P-C4'-P energy: -18.412 tors. eta vs tors. theta energy: -50.381 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: 7 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -558.501358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.501358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.016090 (E_RNA) where: Base-Base interactions energy: -406.192 where: short stacking energy: -157.712 Base-Backbone interact. energy: -0.001 local terms energy: -152.822790 where: bonds (distance) C4'-P energy: -23.574 bonds (distance) P-C4' energy: -27.116 flat angles C4'-P-C4' energy: -29.749 flat angles P-C4'-P energy: -22.766 tors. eta vs tors. theta energy: -49.618 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: 3 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -552.395466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.395466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.938584 (E_RNA) where: Base-Base interactions energy: -414.277 where: short stacking energy: -159.548 Base-Backbone interact. energy: -0.281 local terms energy: -138.380647 where: bonds (distance) C4'-P energy: -19.283 bonds (distance) P-C4' energy: -22.906 flat angles C4'-P-C4' energy: -26.854 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -47.477 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -539.843481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.843481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.969801 (E_RNA) where: Base-Base interactions energy: -395.483 where: short stacking energy: -150.232 Base-Backbone interact. energy: -0.004 local terms energy: -144.482405 where: bonds (distance) C4'-P energy: -25.604 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -28.075 flat angles P-C4'-P energy: -18.849 tors. eta vs tors. theta energy: -47.190 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: 9, replica: 10 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -494.456430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.456430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.877873 (E_RNA) where: Base-Base interactions energy: -358.910 where: short stacking energy: -127.139 Base-Backbone interact. energy: -0.448 local terms energy: -138.519883 where: bonds (distance) C4'-P energy: -25.479 bonds (distance) P-C4' energy: -26.675 flat angles C4'-P-C4' energy: -27.413 flat angles P-C4'-P energy: -22.676 tors. eta vs tors. theta energy: -36.278 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: 10, replica: 8 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -484.371142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.371142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.628262 (E_RNA) where: Base-Base interactions energy: -350.482 where: short stacking energy: -132.352 Base-Backbone interact. energy: -0.598 local terms energy: -136.548239 where: bonds (distance) C4'-P energy: -23.240 bonds (distance) P-C4' energy: -28.201 flat angles C4'-P-C4' energy: -28.881 flat angles P-C4'-P energy: -15.011 tors. eta vs tors. theta energy: -41.215 Dist. restrs. and SS energy: 3.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -594.014775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.014775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.139866 (E_RNA) where: Base-Base interactions energy: -423.277 where: short stacking energy: -168.038 Base-Backbone interact. energy: -0.059 local terms energy: -170.803511 where: bonds (distance) C4'-P energy: -26.482 bonds (distance) P-C4' energy: -31.667 flat angles C4'-P-C4' energy: -32.708 flat angles P-C4'-P energy: -28.754 tors. eta vs tors. theta energy: -51.192 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -594.569654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.569654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.807154 (E_RNA) where: Base-Base interactions energy: -428.642 where: short stacking energy: -169.298 Base-Backbone interact. energy: -0.002 local terms energy: -166.163798 where: bonds (distance) C4'-P energy: -24.849 bonds (distance) P-C4' energy: -30.321 flat angles C4'-P-C4' energy: -35.881 flat angles P-C4'-P energy: -23.353 tors. eta vs tors. theta energy: -51.761 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: 2 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -581.840272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.840272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.031714 (E_RNA) where: Base-Base interactions energy: -423.677 where: short stacking energy: -167.117 Base-Backbone interact. energy: -0.003 local terms energy: -158.351663 where: bonds (distance) C4'-P energy: -28.354 bonds (distance) P-C4' energy: -27.078 flat angles C4'-P-C4' energy: -32.599 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: -49.373 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -568.073705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.073705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.420316 (E_RNA) where: Base-Base interactions energy: -416.056 where: short stacking energy: -160.692 Base-Backbone interact. energy: -0.001 local terms energy: -152.363779 where: bonds (distance) C4'-P energy: -24.468 bonds (distance) P-C4' energy: -22.706 flat angles C4'-P-C4' energy: -31.217 flat angles P-C4'-P energy: -23.861 tors. eta vs tors. theta energy: -50.112 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: 5, replica: 1 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -566.795832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.795832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.047602 (E_RNA) where: Base-Base interactions energy: -415.298 where: short stacking energy: -158.848 Base-Backbone interact. energy: -0.026 local terms energy: -151.723623 where: bonds (distance) C4'-P energy: -27.032 bonds (distance) P-C4' energy: -21.202 flat angles C4'-P-C4' energy: -30.930 flat angles P-C4'-P energy: -24.313 tors. eta vs tors. theta energy: -48.247 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -560.232630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.232630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.411623 (E_RNA) where: Base-Base interactions energy: -412.367 where: short stacking energy: -160.599 Base-Backbone interact. energy: -0.244 local terms energy: -147.801251 where: bonds (distance) C4'-P energy: -28.289 bonds (distance) P-C4' energy: -21.590 flat angles C4'-P-C4' energy: -28.834 flat angles P-C4'-P energy: -19.925 tors. eta vs tors. theta energy: -49.163 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -561.600772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.600772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.070571 (E_RNA) where: Base-Base interactions energy: -407.455 where: short stacking energy: -156.168 Base-Backbone interact. energy: -1.174 local terms energy: -153.441747 where: bonds (distance) C4'-P energy: -23.644 bonds (distance) P-C4' energy: -25.692 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -49.677 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -489.822655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.822655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.758428 (E_RNA) where: Base-Base interactions energy: -362.744 where: short stacking energy: -127.576 Base-Backbone interact. energy: 1.297 local terms energy: -130.311530 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -26.815 flat angles C4'-P-C4' energy: -25.921 flat angles P-C4'-P energy: -13.669 tors. eta vs tors. theta energy: -39.854 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: 9, replica: 4 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -536.340348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.340348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.026144 (E_RNA) where: Base-Base interactions energy: -393.625 where: short stacking energy: -148.740 Base-Backbone interact. energy: -0.043 local terms energy: -143.358304 where: bonds (distance) C4'-P energy: -18.753 bonds (distance) P-C4' energy: -27.272 flat angles C4'-P-C4' energy: -28.306 flat angles P-C4'-P energy: -21.137 tors. eta vs tors. theta energy: -47.889 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: 10, replica: 8 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -466.094443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.094443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.878040 (E_RNA) where: Base-Base interactions energy: -353.103 where: short stacking energy: -129.515 Base-Backbone interact. energy: 3.097 local terms energy: -122.872370 where: bonds (distance) C4'-P energy: -22.006 bonds (distance) P-C4' energy: -19.150 flat angles C4'-P-C4' energy: -25.334 flat angles P-C4'-P energy: -17.797 tors. eta vs tors. theta energy: -38.585 Dist. restrs. and SS energy: 6.784 (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: 9 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -604.160349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.160349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.343270 (E_RNA) where: Base-Base interactions energy: -433.700 where: short stacking energy: -167.737 Base-Backbone interact. energy: -0.241 local terms energy: -170.403124 where: bonds (distance) C4'-P energy: -26.683 bonds (distance) P-C4' energy: -33.587 flat angles C4'-P-C4' energy: -33.889 flat angles P-C4'-P energy: -24.924 tors. eta vs tors. theta energy: -51.321 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: 6 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -591.186737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.186737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.277068 (E_RNA) where: Base-Base interactions energy: -426.587 where: short stacking energy: -165.224 Base-Backbone interact. energy: -0.004 local terms energy: -164.685992 where: bonds (distance) C4'-P energy: -29.464 bonds (distance) P-C4' energy: -30.058 flat angles C4'-P-C4' energy: -29.255 flat angles P-C4'-P energy: -26.984 tors. eta vs tors. theta energy: -48.925 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -588.137148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.137148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.528358 (E_RNA) where: Base-Base interactions energy: -422.465 where: short stacking energy: -166.829 Base-Backbone interact. energy: -0.000 local terms energy: -166.063218 where: bonds (distance) C4'-P energy: -29.630 bonds (distance) P-C4' energy: -27.080 flat angles C4'-P-C4' energy: -33.860 flat angles P-C4'-P energy: -24.569 tors. eta vs tors. theta energy: -50.924 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: 2 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -569.655466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.655466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.997232 (E_RNA) where: Base-Base interactions energy: -406.968 where: short stacking energy: -151.018 Base-Backbone interact. energy: -0.001 local terms energy: -163.027670 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -32.489 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -23.013 tors. eta vs tors. theta energy: -48.208 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -563.222882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.222882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.590144 (E_RNA) where: Base-Base interactions energy: -406.618 where: short stacking energy: -156.861 Base-Backbone interact. energy: -0.014 local terms energy: -156.957665 where: bonds (distance) C4'-P energy: -26.118 bonds (distance) P-C4' energy: -28.391 flat angles C4'-P-C4' energy: -30.747 flat angles P-C4'-P energy: -23.100 tors. eta vs tors. theta energy: -48.603 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: 3 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -554.392024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.392024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.165617 (E_RNA) where: Base-Base interactions energy: -400.520 where: short stacking energy: -154.747 Base-Backbone interact. energy: -0.004 local terms energy: -154.641294 where: bonds (distance) C4'-P energy: -30.274 bonds (distance) P-C4' energy: -25.108 flat angles C4'-P-C4' energy: -26.056 flat angles P-C4'-P energy: -24.364 tors. eta vs tors. theta energy: -48.839 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: 7, replica: 10 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -500.742094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.742094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.107149 (E_RNA) where: Base-Base interactions energy: -363.438 where: short stacking energy: -135.870 Base-Backbone interact. energy: 1.695 local terms energy: -140.363760 where: bonds (distance) C4'-P energy: -29.686 bonds (distance) P-C4' energy: -21.391 flat angles C4'-P-C4' energy: -29.219 flat angles P-C4'-P energy: -21.047 tors. eta vs tors. theta energy: -39.021 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: 8, replica: 7 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -546.216492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.216492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.334924 (E_RNA) where: Base-Base interactions energy: -398.977 where: short stacking energy: -149.272 Base-Backbone interact. energy: -0.000 local terms energy: -147.357812 where: bonds (distance) C4'-P energy: -22.816 bonds (distance) P-C4' energy: -23.922 flat angles C4'-P-C4' energy: -28.480 flat angles P-C4'-P energy: -21.098 tors. eta vs tors. theta energy: -51.042 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -534.977294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.977294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.449243 (E_RNA) where: Base-Base interactions energy: -401.246 where: short stacking energy: -153.820 Base-Backbone interact. energy: -0.002 local terms energy: -134.200967 where: bonds (distance) C4'-P energy: -20.425 bonds (distance) P-C4' energy: -20.055 flat angles C4'-P-C4' energy: -28.557 flat angles P-C4'-P energy: -15.819 tors. eta vs tors. theta energy: -49.344 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: 8 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -474.706102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.706102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.575144 (E_RNA) where: Base-Base interactions energy: -348.233 where: short stacking energy: -129.609 Base-Backbone interact. energy: 0.634 local terms energy: -129.975799 where: bonds (distance) C4'-P energy: -27.583 bonds (distance) P-C4' energy: -22.455 flat angles C4'-P-C4' energy: -23.235 flat angles P-C4'-P energy: -18.649 tors. eta vs tors. theta energy: -38.055 Dist. restrs. and SS energy: 2.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -592.747125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.747125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.076820 (E_RNA) where: Base-Base interactions energy: -426.195 where: short stacking energy: -163.369 Base-Backbone interact. energy: -0.002 local terms energy: -166.880065 where: bonds (distance) C4'-P energy: -30.373 bonds (distance) P-C4' energy: -29.852 flat angles C4'-P-C4' energy: -34.079 flat angles P-C4'-P energy: -21.850 tors. eta vs tors. theta energy: -50.725 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: 473 Temperature: 0.950000 Total energy: -590.705272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.705272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.862748 (E_RNA) where: Base-Base interactions energy: -428.084 where: short stacking energy: -166.410 Base-Backbone interact. energy: -0.001 local terms energy: -162.777109 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -30.891 flat angles C4'-P-C4' energy: -30.251 flat angles P-C4'-P energy: -27.273 tors. eta vs tors. theta energy: -49.574 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: 6 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -577.274921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.274921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.585442 (E_RNA) where: Base-Base interactions energy: -414.227 where: short stacking energy: -163.380 Base-Backbone interact. energy: -0.008 local terms energy: -163.350927 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -30.556 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -26.371 tors. eta vs tors. theta energy: -49.566 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: 473 Temperature: 1.050000 Total energy: -570.201663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.201663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.328614 (E_RNA) where: Base-Base interactions energy: -406.195 where: short stacking energy: -152.020 Base-Backbone interact. energy: -0.000 local terms energy: -164.133086 where: bonds (distance) C4'-P energy: -26.950 bonds (distance) P-C4' energy: -30.467 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -27.650 tors. eta vs tors. theta energy: -49.606 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -572.670232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.670232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.801994 (E_RNA) where: Base-Base interactions energy: -412.530 where: short stacking energy: -160.585 Base-Backbone interact. energy: -0.008 local terms energy: -160.263999 where: bonds (distance) C4'-P energy: -28.203 bonds (distance) P-C4' energy: -24.531 flat angles C4'-P-C4' energy: -33.112 flat angles P-C4'-P energy: -25.229 tors. eta vs tors. theta energy: -49.188 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -551.357157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.357157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.835039 (E_RNA) where: Base-Base interactions energy: -418.048 where: short stacking energy: -155.954 Base-Backbone interact. energy: -0.003 local terms energy: -134.461263 where: bonds (distance) C4'-P energy: -23.886 bonds (distance) P-C4' energy: -21.250 flat angles C4'-P-C4' energy: -20.167 flat angles P-C4'-P energy: -19.721 tors. eta vs tors. theta energy: -49.437 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.678 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -500.912337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.912337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.465875 (E_RNA) where: Base-Base interactions energy: -371.905 where: short stacking energy: -130.015 Base-Backbone interact. energy: 3.818 local terms energy: -133.378233 where: bonds (distance) C4'-P energy: -29.557 bonds (distance) P-C4' energy: -24.010 flat angles C4'-P-C4' energy: -27.971 flat angles P-C4'-P energy: -14.964 tors. eta vs tors. theta energy: -36.875 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -542.200757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.200757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.788437 (E_RNA) where: Base-Base interactions energy: -399.588 where: short stacking energy: -150.844 Base-Backbone interact. energy: -0.002 local terms energy: -143.198069 where: bonds (distance) C4'-P energy: -25.708 bonds (distance) P-C4' energy: -21.204 flat angles C4'-P-C4' energy: -25.724 flat angles P-C4'-P energy: -23.720 tors. eta vs tors. theta energy: -46.841 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -536.259534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.259534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.631701 (E_RNA) where: Base-Base interactions energy: -395.510 where: short stacking energy: -150.648 Base-Backbone interact. energy: -0.158 local terms energy: -141.019509 where: bonds (distance) C4'-P energy: -21.056 bonds (distance) P-C4' energy: -22.934 flat angles C4'-P-C4' energy: -29.854 flat angles P-C4'-P energy: -18.497 tors. eta vs tors. theta energy: -48.678 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -479.317170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.317170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.634114 (E_RNA) where: Base-Base interactions energy: -354.325 where: short stacking energy: -128.283 Base-Backbone interact. energy: -0.613 local terms energy: -130.695706 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -23.538 flat angles C4'-P-C4' energy: -24.857 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -37.340 Dist. restrs. and SS energy: 6.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -593.652380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.652380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.691072 (E_RNA) where: Base-Base interactions energy: -428.943 where: short stacking energy: -165.651 Base-Backbone interact. energy: -0.000 local terms energy: -165.147396 where: bonds (distance) C4'-P energy: -25.718 bonds (distance) P-C4' energy: -31.643 flat angles C4'-P-C4' energy: -31.329 flat angles P-C4'-P energy: -26.117 tors. eta vs tors. theta energy: -50.341 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.400 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -584.807336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.807336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.008730 (E_RNA) where: Base-Base interactions energy: -423.236 where: short stacking energy: -161.974 Base-Backbone interact. energy: -0.002 local terms energy: -161.770125 where: bonds (distance) C4'-P energy: -32.632 bonds (distance) P-C4' energy: -24.542 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -25.423 tors. eta vs tors. theta energy: -48.524 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -575.635396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.635396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.879562 (E_RNA) where: Base-Base interactions energy: -423.931 where: short stacking energy: -161.565 Base-Backbone interact. energy: -0.003 local terms energy: -151.945111 where: bonds (distance) C4'-P energy: -25.140 bonds (distance) P-C4' energy: -29.634 flat angles C4'-P-C4' energy: -28.130 flat angles P-C4'-P energy: -19.908 tors. eta vs tors. theta energy: -49.133 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -566.397225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.397225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.850173 (E_RNA) where: Base-Base interactions energy: -405.852 where: short stacking energy: -158.573 Base-Backbone interact. energy: -0.022 local terms energy: -160.976838 where: bonds (distance) C4'-P energy: -26.089 bonds (distance) P-C4' energy: -27.416 flat angles C4'-P-C4' energy: -32.388 flat angles P-C4'-P energy: -22.947 tors. eta vs tors. theta energy: -52.136 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -558.070109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.070109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.604428 (E_RNA) where: Base-Base interactions energy: -408.767 where: short stacking energy: -159.481 Base-Backbone interact. energy: -0.004 local terms energy: -149.833817 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -26.982 flat angles C4'-P-C4' energy: -27.075 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -48.765 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -550.500791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.500791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.879662 (E_RNA) where: Base-Base interactions energy: -399.553 where: short stacking energy: -148.316 Base-Backbone interact. energy: -0.003 local terms energy: -151.323957 where: bonds (distance) C4'-P energy: -27.478 bonds (distance) P-C4' energy: -22.504 flat angles C4'-P-C4' energy: -30.360 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -47.788 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -551.299562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.299562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.753495 (E_RNA) where: Base-Base interactions energy: -406.837 where: short stacking energy: -156.237 Base-Backbone interact. energy: -0.045 local terms energy: -144.870976 where: bonds (distance) C4'-P energy: -27.858 bonds (distance) P-C4' energy: -28.850 flat angles C4'-P-C4' energy: -28.334 flat angles P-C4'-P energy: -12.763 tors. eta vs tors. theta energy: -47.066 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -485.651901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.651901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.364369 (E_RNA) where: Base-Base interactions energy: -369.573 where: short stacking energy: -132.839 Base-Backbone interact. energy: -0.613 local terms energy: -116.178570 where: bonds (distance) C4'-P energy: -21.239 bonds (distance) P-C4' energy: -18.647 flat angles C4'-P-C4' energy: -24.039 flat angles P-C4'-P energy: -17.088 tors. eta vs tors. theta energy: -35.166 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -484.416561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.416561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.500472 (E_RNA) where: Base-Base interactions energy: -364.757 where: short stacking energy: -135.294 Base-Backbone interact. energy: 0.872 local terms energy: -125.615241 where: bonds (distance) C4'-P energy: -16.552 bonds (distance) P-C4' energy: -13.269 flat angles C4'-P-C4' energy: -32.501 flat angles P-C4'-P energy: -22.301 tors. eta vs tors. theta energy: -40.991 Dist. restrs. and SS energy: 5.084 (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: 474 Temperature: 1.350000 Total energy: -529.188584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.188584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.527152 (E_RNA) where: Base-Base interactions energy: -397.505 where: short stacking energy: -150.460 Base-Backbone interact. energy: -0.025 local terms energy: -132.233358 where: bonds (distance) C4'-P energy: -11.689 bonds (distance) P-C4' energy: -17.249 flat angles C4'-P-C4' energy: -32.217 flat angles P-C4'-P energy: -23.116 tors. eta vs tors. theta energy: -47.962 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -590.944080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.944080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.838020 (E_RNA) where: Base-Base interactions energy: -428.360 where: short stacking energy: -166.212 Base-Backbone interact. energy: -0.004 local terms energy: -163.716906 where: bonds (distance) C4'-P energy: -27.513 bonds (distance) P-C4' energy: -27.699 flat angles C4'-P-C4' energy: -35.392 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -49.253 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -583.356259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.356259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.586180 (E_RNA) where: Base-Base interactions energy: -427.097 where: short stacking energy: -164.303 Base-Backbone interact. energy: -0.006 local terms energy: -156.483160 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -26.511 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -22.300 tors. eta vs tors. theta energy: -50.847 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: 475 Temperature: 1.000000 Total energy: -580.702950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.702950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.150727 (E_RNA) where: Base-Base interactions energy: -423.332 where: short stacking energy: -161.079 Base-Backbone interact. energy: -0.001 local terms energy: -157.818026 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -30.624 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -20.189 tors. eta vs tors. theta energy: -50.494 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: 4, replica: 3 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -574.235627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.235627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.664636 (E_RNA) where: Base-Base interactions energy: -426.909 where: short stacking energy: -164.170 Base-Backbone interact. energy: -0.168 local terms energy: -147.586785 where: bonds (distance) C4'-P energy: -19.551 bonds (distance) P-C4' energy: -28.365 flat angles C4'-P-C4' energy: -29.091 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -48.682 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -569.581162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.581162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.328587 (E_RNA) where: Base-Base interactions energy: -414.611 where: short stacking energy: -162.317 Base-Backbone interact. energy: -0.015 local terms energy: -155.702678 where: bonds (distance) C4'-P energy: -29.380 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -29.823 flat angles P-C4'-P energy: -24.666 tors. eta vs tors. theta energy: -49.158 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -543.601556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.601556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.036353 (E_RNA) where: Base-Base interactions energy: -397.135 where: short stacking energy: -150.607 Base-Backbone interact. energy: -0.024 local terms energy: -146.877450 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -28.290 flat angles P-C4'-P energy: -22.940 tors. eta vs tors. theta energy: -48.199 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -540.973438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.973438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.357135 (E_RNA) where: Base-Base interactions energy: -398.980 where: short stacking energy: -149.443 Base-Backbone interact. energy: -1.017 local terms energy: -141.360092 where: bonds (distance) C4'-P energy: -20.862 bonds (distance) P-C4' energy: -20.301 flat angles C4'-P-C4' energy: -29.449 flat angles P-C4'-P energy: -21.182 tors. eta vs tors. theta energy: -49.566 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -488.553048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.553048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.551612 (E_RNA) where: Base-Base interactions energy: -359.131 where: short stacking energy: -127.197 Base-Backbone interact. energy: 0.113 local terms energy: -133.534185 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -23.380 flat angles C4'-P-C4' energy: -28.793 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: -36.794 Dist. restrs. and SS energy: 3.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -469.922234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.922234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.182201 (E_RNA) where: Base-Base interactions energy: -342.126 where: short stacking energy: -130.896 Base-Backbone interact. energy: -0.417 local terms energy: -129.639331 where: bonds (distance) C4'-P energy: -24.138 bonds (distance) P-C4' energy: -23.580 flat angles C4'-P-C4' energy: -28.701 flat angles P-C4'-P energy: -17.377 tors. eta vs tors. theta energy: -35.843 Dist. restrs. and SS energy: 2.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -533.242490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.242490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.752226 (E_RNA) where: Base-Base interactions energy: -399.556 where: short stacking energy: -152.511 Base-Backbone interact. energy: -0.007 local terms energy: -134.189097 where: bonds (distance) C4'-P energy: -17.615 bonds (distance) P-C4' energy: -19.478 flat angles C4'-P-C4' energy: -31.240 flat angles P-C4'-P energy: -18.907 tors. eta vs tors. theta energy: -46.949 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -589.146632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.146632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.450687 (E_RNA) where: Base-Base interactions energy: -427.232 where: short stacking energy: -166.740 Base-Backbone interact. energy: -0.001 local terms energy: -162.217155 where: bonds (distance) C4'-P energy: -25.793 bonds (distance) P-C4' energy: -32.845 flat angles C4'-P-C4' energy: -33.298 flat angles P-C4'-P energy: -20.995 tors. eta vs tors. theta energy: -49.287 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -580.652652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.652652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.521087 (E_RNA) where: Base-Base interactions energy: -417.381 where: short stacking energy: -159.879 Base-Backbone interact. energy: -0.003 local terms energy: -164.136900 where: bonds (distance) C4'-P energy: -28.423 bonds (distance) P-C4' energy: -32.111 flat angles C4'-P-C4' energy: -32.328 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: -47.774 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -579.167118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.167118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.494292 (E_RNA) where: Base-Base interactions energy: -425.731 where: short stacking energy: -163.160 Base-Backbone interact. energy: -0.006 local terms energy: -153.757017 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -25.918 flat angles C4'-P-C4' energy: -33.014 flat angles P-C4'-P energy: -19.002 tors. eta vs tors. theta energy: -49.792 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -578.956152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.956152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.700765 (E_RNA) where: Base-Base interactions energy: -418.664 where: short stacking energy: -160.993 Base-Backbone interact. energy: -0.001 local terms energy: -163.052480 where: bonds (distance) C4'-P energy: -23.257 bonds (distance) P-C4' energy: -31.499 flat angles C4'-P-C4' energy: -30.586 flat angles P-C4'-P energy: -26.642 tors. eta vs tors. theta energy: -51.068 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.017 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -568.441395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.441395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.890687 (E_RNA) where: Base-Base interactions energy: -407.490 where: short stacking energy: -152.083 Base-Backbone interact. energy: -0.002 local terms energy: -161.399246 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -29.609 flat angles C4'-P-C4' energy: -34.027 flat angles P-C4'-P energy: -20.819 tors. eta vs tors. theta energy: -50.598 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -547.908125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.908125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.799877 (E_RNA) where: Base-Base interactions energy: -414.034 where: short stacking energy: -157.191 Base-Backbone interact. energy: -0.001 local terms energy: -134.764500 where: bonds (distance) C4'-P energy: -20.856 bonds (distance) P-C4' energy: -25.796 flat angles C4'-P-C4' energy: -23.714 flat angles P-C4'-P energy: -18.584 tors. eta vs tors. theta energy: -45.814 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: 7, replica: 4 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -541.495408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.495408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.323465 (E_RNA) where: Base-Base interactions energy: -399.768 where: short stacking energy: -149.164 Base-Backbone interact. energy: -0.123 local terms energy: -142.432992 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -28.185 flat angles C4'-P-C4' energy: -24.625 flat angles P-C4'-P energy: -19.924 tors. eta vs tors. theta energy: -45.054 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -489.944666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.944666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.865214 (E_RNA) where: Base-Base interactions energy: -359.255 where: short stacking energy: -132.487 Base-Backbone interact. energy: -0.979 local terms energy: -134.630466 where: bonds (distance) C4'-P energy: -23.275 bonds (distance) P-C4' energy: -25.425 flat angles C4'-P-C4' energy: -26.185 flat angles P-C4'-P energy: -19.503 tors. eta vs tors. theta energy: -40.242 Dist. restrs. and SS energy: 4.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -523.233656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.233656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.039605 (E_RNA) where: Base-Base interactions energy: -386.067 where: short stacking energy: -145.366 Base-Backbone interact. energy: -0.200 local terms energy: -137.773105 where: bonds (distance) C4'-P energy: -17.864 bonds (distance) P-C4' energy: -23.869 flat angles C4'-P-C4' energy: -28.548 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -44.817 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -486.393989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.393989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.486562 (E_RNA) where: Base-Base interactions energy: -369.789 where: short stacking energy: -137.701 Base-Backbone interact. energy: 4.657 local terms energy: -123.135976 where: bonds (distance) C4'-P energy: -19.449 bonds (distance) P-C4' energy: -17.992 flat angles C4'-P-C4' energy: -28.428 flat angles P-C4'-P energy: -19.873 tors. eta vs tors. theta energy: -37.393 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.781 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -592.951210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.951210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.049123 (E_RNA) where: Base-Base interactions energy: -428.582 where: short stacking energy: -161.791 Base-Backbone interact. energy: -0.004 local terms energy: -164.463449 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -31.748 flat angles C4'-P-C4' energy: -32.578 flat angles P-C4'-P energy: -24.691 tors. eta vs tors. theta energy: -48.893 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -583.964153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.964153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.265165 (E_RNA) where: Base-Base interactions energy: -422.095 where: short stacking energy: -160.781 Base-Backbone interact. energy: -0.002 local terms energy: -162.168428 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -25.861 flat angles C4'-P-C4' energy: -33.104 flat angles P-C4'-P energy: -26.987 tors. eta vs tors. theta energy: -51.711 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: 477 Temperature: 1.000000 Total energy: -579.656894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.656894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.930572 (E_RNA) where: Base-Base interactions energy: -426.338 where: short stacking energy: -164.616 Base-Backbone interact. energy: -0.002 local terms energy: -153.590418 where: bonds (distance) C4'-P energy: -24.387 bonds (distance) P-C4' energy: -28.982 flat angles C4'-P-C4' energy: -30.400 flat angles P-C4'-P energy: -18.374 tors. eta vs tors. theta energy: -51.448 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: 6 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -584.611952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.611952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.288838 (E_RNA) where: Base-Base interactions energy: -419.603 where: short stacking energy: -156.474 Base-Backbone interact. energy: 0.011 local terms energy: -165.697611 where: bonds (distance) C4'-P energy: -27.331 bonds (distance) P-C4' energy: -33.697 flat angles C4'-P-C4' energy: -32.589 flat angles P-C4'-P energy: -23.319 tors. eta vs tors. theta energy: -48.761 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -572.961367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.961367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.561692 (E_RNA) where: Base-Base interactions energy: -423.834 where: short stacking energy: -163.411 Base-Backbone interact. energy: -0.241 local terms energy: -149.766800 where: bonds (distance) C4'-P energy: -24.424 bonds (distance) P-C4' energy: -15.152 flat angles C4'-P-C4' energy: -33.193 flat angles P-C4'-P energy: -25.588 tors. eta vs tors. theta energy: -51.409 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -559.789532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.789532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.947576 (E_RNA) where: Base-Base interactions energy: -409.629 where: short stacking energy: -154.703 Base-Backbone interact. energy: -0.017 local terms energy: -150.301887 where: bonds (distance) C4'-P energy: -23.439 bonds (distance) P-C4' energy: -26.406 flat angles C4'-P-C4' energy: -32.281 flat angles P-C4'-P energy: -17.893 tors. eta vs tors. theta energy: -50.282 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -553.629515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.629515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.062871 (E_RNA) where: Base-Base interactions energy: -415.262 where: short stacking energy: -154.641 Base-Backbone interact. energy: -0.002 local terms energy: -138.798887 where: bonds (distance) C4'-P energy: -23.371 bonds (distance) P-C4' energy: -23.649 flat angles C4'-P-C4' energy: -23.352 flat angles P-C4'-P energy: -21.058 tors. eta vs tors. theta energy: -47.370 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -538.872553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.872553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.902023 (E_RNA) where: Base-Base interactions energy: -404.992 where: short stacking energy: -156.766 Base-Backbone interact. energy: -0.005 local terms energy: -134.905773 where: bonds (distance) C4'-P energy: -21.953 bonds (distance) P-C4' energy: -17.596 flat angles C4'-P-C4' energy: -30.674 flat angles P-C4'-P energy: -20.585 tors. eta vs tors. theta energy: -44.097 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: 8 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -503.085884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.085884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.683546 (E_RNA) where: Base-Base interactions energy: -380.953 where: short stacking energy: -132.490 Base-Backbone interact. energy: 0.201 local terms energy: -122.930939 where: bonds (distance) C4'-P energy: -16.366 bonds (distance) P-C4' energy: -27.882 flat angles C4'-P-C4' energy: -26.584 flat angles P-C4'-P energy: -14.963 tors. eta vs tors. theta energy: -37.135 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -455.536344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.536344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.427770 (E_RNA) where: Base-Base interactions energy: -349.419 where: short stacking energy: -128.161 Base-Backbone interact. energy: 0.196 local terms energy: -112.204885 where: bonds (distance) C4'-P energy: -14.248 bonds (distance) P-C4' energy: -17.318 flat angles C4'-P-C4' energy: -30.534 flat angles P-C4'-P energy: -12.671 tors. eta vs tors. theta energy: -37.434 Dist. restrs. and SS energy: 5.891 (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: 2 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -588.533872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.533872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.801117 (E_RNA) where: Base-Base interactions energy: -429.042 where: short stacking energy: -167.583 Base-Backbone interact. energy: -0.001 local terms energy: -159.758234 where: bonds (distance) C4'-P energy: -30.290 bonds (distance) P-C4' energy: -26.328 flat angles C4'-P-C4' energy: -30.531 flat angles P-C4'-P energy: -21.536 tors. eta vs tors. theta energy: -51.073 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -581.581396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.581396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.771652 (E_RNA) where: Base-Base interactions energy: -427.227 where: short stacking energy: -165.465 Base-Backbone interact. energy: -0.000 local terms energy: -155.388125 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -28.965 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -20.962 tors. eta vs tors. theta energy: -47.427 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.843 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -583.688724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.688724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.884304 (E_RNA) where: Base-Base interactions energy: -415.004 where: short stacking energy: -160.441 Base-Backbone interact. energy: -0.009 local terms energy: -168.870882 where: bonds (distance) C4'-P energy: -28.292 bonds (distance) P-C4' energy: -32.035 flat angles C4'-P-C4' energy: -33.101 flat angles P-C4'-P energy: -26.798 tors. eta vs tors. theta energy: -48.645 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -573.195707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.195707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.538209 (E_RNA) where: Base-Base interactions energy: -409.619 where: short stacking energy: -160.271 Base-Backbone interact. energy: -0.021 local terms energy: -163.898642 where: bonds (distance) C4'-P energy: -29.108 bonds (distance) P-C4' energy: -29.750 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -23.211 tors. eta vs tors. theta energy: -51.272 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -561.699563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.699563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.275036 (E_RNA) where: Base-Base interactions energy: -403.769 where: short stacking energy: -152.108 Base-Backbone interact. energy: -0.313 local terms energy: -158.192644 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -25.996 flat angles C4'-P-C4' energy: -30.553 flat angles P-C4'-P energy: -24.222 tors. eta vs tors. theta energy: -49.589 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -563.343111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.343111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.611038 (E_RNA) where: Base-Base interactions energy: -416.122 where: short stacking energy: -163.052 Base-Backbone interact. energy: -0.607 local terms energy: -147.916607 where: bonds (distance) C4'-P energy: -21.466 bonds (distance) P-C4' energy: -22.906 flat angles C4'-P-C4' energy: -30.529 flat angles P-C4'-P energy: -23.574 tors. eta vs tors. theta energy: -49.442 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.035 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -561.954720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.954720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.448403 (E_RNA) where: Base-Base interactions energy: -415.461 where: short stacking energy: -156.890 Base-Backbone interact. energy: -0.031 local terms energy: -146.956427 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -26.178 flat angles C4'-P-C4' energy: -28.203 flat angles P-C4'-P energy: -19.591 tors. eta vs tors. theta energy: -47.693 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: 478 Temperature: 1.250000 Total energy: -542.540825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.540825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.716181 (E_RNA) where: Base-Base interactions energy: -392.049 where: short stacking energy: -148.611 Base-Backbone interact. energy: -0.005 local terms energy: -150.662466 where: bonds (distance) C4'-P energy: -27.168 bonds (distance) P-C4' energy: -25.243 flat angles C4'-P-C4' energy: -28.218 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -46.103 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -484.402892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.402892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.093865 (E_RNA) where: Base-Base interactions energy: -362.378 where: short stacking energy: -135.802 Base-Backbone interact. energy: -0.575 local terms energy: -124.140463 where: bonds (distance) C4'-P energy: -22.610 bonds (distance) P-C4' energy: -16.457 flat angles C4'-P-C4' energy: -26.310 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -38.109 Dist. restrs. and SS energy: 2.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -450.434247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.434247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.064030 (E_RNA) where: Base-Base interactions energy: -349.803 where: short stacking energy: -124.923 Base-Backbone interact. energy: 0.567 local terms energy: -101.828923 where: bonds (distance) C4'-P energy: -15.949 bonds (distance) P-C4' energy: -18.424 flat angles C4'-P-C4' energy: -20.536 flat angles P-C4'-P energy: -11.328 tors. eta vs tors. theta energy: -35.592 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -592.665686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.665686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.792214 (E_RNA) where: Base-Base interactions energy: -432.988 where: short stacking energy: -165.472 Base-Backbone interact. energy: -0.005 local terms energy: -159.799260 where: bonds (distance) C4'-P energy: -25.570 bonds (distance) P-C4' energy: -27.244 flat angles C4'-P-C4' energy: -31.013 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -53.029 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -580.650486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.650486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.098219 (E_RNA) where: Base-Base interactions energy: -421.990 where: short stacking energy: -164.853 Base-Backbone interact. energy: -0.002 local terms energy: -159.105907 where: bonds (distance) C4'-P energy: -29.265 bonds (distance) P-C4' energy: -24.158 flat angles C4'-P-C4' energy: -29.320 flat angles P-C4'-P energy: -25.560 tors. eta vs tors. theta energy: -50.803 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -583.822611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.822611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.146364 (E_RNA) where: Base-Base interactions energy: -425.062 where: short stacking energy: -161.999 Base-Backbone interact. energy: -0.002 local terms energy: -159.082378 where: bonds (distance) C4'-P energy: -21.330 bonds (distance) P-C4' energy: -30.000 flat angles C4'-P-C4' energy: -33.307 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -50.464 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: 1 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -578.178368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.178368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.577147 (E_RNA) where: Base-Base interactions energy: -419.251 where: short stacking energy: -159.351 Base-Backbone interact. energy: -0.002 local terms energy: -159.323827 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -28.905 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -23.778 tors. eta vs tors. theta energy: -50.640 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -571.957352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.957352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.279870 (E_RNA) where: Base-Base interactions energy: -410.772 where: short stacking energy: -160.585 Base-Backbone interact. energy: -0.282 local terms energy: -161.226065 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -28.750 flat angles C4'-P-C4' energy: -30.705 flat angles P-C4'-P energy: -24.926 tors. eta vs tors. theta energy: -49.895 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -560.909542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.909542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.236746 (E_RNA) where: Base-Base interactions energy: -418.283 where: short stacking energy: -157.612 Base-Backbone interact. energy: -0.001 local terms energy: -142.952825 where: bonds (distance) C4'-P energy: -18.331 bonds (distance) P-C4' energy: -25.431 flat angles C4'-P-C4' energy: -29.826 flat angles P-C4'-P energy: -20.322 tors. eta vs tors. theta energy: -49.042 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -556.964690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.964690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.423979 (E_RNA) where: Base-Base interactions energy: -411.473 where: short stacking energy: -156.476 Base-Backbone interact. energy: -0.003 local terms energy: -145.947898 where: bonds (distance) C4'-P energy: -21.814 bonds (distance) P-C4' energy: -20.492 flat angles C4'-P-C4' energy: -32.641 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -49.397 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -534.406727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.406727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.666960 (E_RNA) where: Base-Base interactions energy: -391.306 where: short stacking energy: -147.168 Base-Backbone interact. energy: -0.043 local terms energy: -143.318067 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -24.371 flat angles C4'-P-C4' energy: -27.535 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -43.643 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -501.048967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.048967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.808720 (E_RNA) where: Base-Base interactions energy: -356.576 where: short stacking energy: -125.460 Base-Backbone interact. energy: 0.438 local terms energy: -145.671293 where: bonds (distance) C4'-P energy: -29.703 bonds (distance) P-C4' energy: -21.335 flat angles C4'-P-C4' energy: -31.238 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -40.770 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -475.234340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.234340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.893987 (E_RNA) where: Base-Base interactions energy: -355.786 where: short stacking energy: -126.159 Base-Backbone interact. energy: -0.930 local terms energy: -122.177441 where: bonds (distance) C4'-P energy: -16.325 bonds (distance) P-C4' energy: -19.837 flat angles C4'-P-C4' energy: -27.368 flat angles P-C4'-P energy: -20.915 tors. eta vs tors. theta energy: -37.733 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: 1, replica: 2 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -597.819847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.819847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.995322 (E_RNA) where: Base-Base interactions energy: -433.689 where: short stacking energy: -162.901 Base-Backbone interact. energy: -0.001 local terms energy: -164.305708 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -27.696 flat angles C4'-P-C4' energy: -34.992 flat angles P-C4'-P energy: -26.464 tors. eta vs tors. theta energy: -49.914 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -578.177138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.177138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.301748 (E_RNA) where: Base-Base interactions energy: -422.765 where: short stacking energy: -160.981 Base-Backbone interact. energy: -0.043 local terms energy: -157.924923 where: bonds (distance) C4'-P energy: -30.813 bonds (distance) P-C4' energy: -28.256 flat angles C4'-P-C4' energy: -29.231 flat angles P-C4'-P energy: -24.658 tors. eta vs tors. theta energy: -44.966 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.431 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -578.766399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.766399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.071415 (E_RNA) where: Base-Base interactions energy: -415.119 where: short stacking energy: -161.957 Base-Backbone interact. energy: -0.001 local terms energy: -163.950989 where: bonds (distance) C4'-P energy: -31.683 bonds (distance) P-C4' energy: -26.812 flat angles C4'-P-C4' energy: -30.936 flat angles P-C4'-P energy: -24.734 tors. eta vs tors. theta energy: -49.785 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -573.504070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.504070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.742284 (E_RNA) where: Base-Base interactions energy: -417.189 where: short stacking energy: -160.748 Base-Backbone interact. energy: -0.006 local terms energy: -156.546823 where: bonds (distance) C4'-P energy: -30.187 bonds (distance) P-C4' energy: -26.435 flat angles C4'-P-C4' energy: -31.329 flat angles P-C4'-P energy: -20.238 tors. eta vs tors. theta energy: -48.358 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: 480 Temperature: 1.100000 Total energy: -573.254403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.254403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.752071 (E_RNA) where: Base-Base interactions energy: -414.610 where: short stacking energy: -161.194 Base-Backbone interact. energy: -0.001 local terms energy: -159.141070 where: bonds (distance) C4'-P energy: -22.472 bonds (distance) P-C4' energy: -26.526 flat angles C4'-P-C4' energy: -34.391 flat angles P-C4'-P energy: -25.329 tors. eta vs tors. theta energy: -50.424 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: 6, replica: 4 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -562.376178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.376178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.596768 (E_RNA) where: Base-Base interactions energy: -415.254 where: short stacking energy: -163.857 Base-Backbone interact. energy: 0.243 local terms energy: -147.585941 where: bonds (distance) C4'-P energy: -22.968 bonds (distance) P-C4' energy: -21.067 flat angles C4'-P-C4' energy: -29.965 flat angles P-C4'-P energy: -23.753 tors. eta vs tors. theta energy: -49.832 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -544.756706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.756706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.174960 (E_RNA) where: Base-Base interactions energy: -404.769 where: short stacking energy: -153.625 Base-Backbone interact. energy: -0.003 local terms energy: -140.445155 where: bonds (distance) C4'-P energy: -18.754 bonds (distance) P-C4' energy: -29.767 flat angles C4'-P-C4' energy: -27.103 flat angles P-C4'-P energy: -20.439 tors. eta vs tors. theta energy: -44.382 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -550.389207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.389207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.778019 (E_RNA) where: Base-Base interactions energy: -403.686 where: short stacking energy: -161.708 Base-Backbone interact. energy: -0.004 local terms energy: -147.088063 where: bonds (distance) C4'-P energy: -26.979 bonds (distance) P-C4' energy: -22.401 flat angles C4'-P-C4' energy: -29.913 flat angles P-C4'-P energy: -17.095 tors. eta vs tors. theta energy: -50.701 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -493.491506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.491506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.187311 (E_RNA) where: Base-Base interactions energy: -362.218 where: short stacking energy: -139.465 Base-Backbone interact. energy: -1.665 local terms energy: -136.304259 where: bonds (distance) C4'-P energy: -27.194 bonds (distance) P-C4' energy: -28.434 flat angles C4'-P-C4' energy: -25.442 flat angles P-C4'-P energy: -19.423 tors. eta vs tors. theta energy: -35.810 Dist. restrs. and SS energy: 6.696 (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: 10 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -477.544572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.544572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.344043 (E_RNA) where: Base-Base interactions energy: -360.868 where: short stacking energy: -137.207 Base-Backbone interact. energy: -0.480 local terms energy: -120.995391 where: bonds (distance) C4'-P energy: -18.195 bonds (distance) P-C4' energy: -22.104 flat angles C4'-P-C4' energy: -24.944 flat angles P-C4'-P energy: -20.146 tors. eta vs tors. theta energy: -35.606 Dist. restrs. and SS energy: 4.799 (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: 2 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -598.171357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.171357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.666035 (E_RNA) where: Base-Base interactions energy: -431.741 where: short stacking energy: -165.168 Base-Backbone interact. energy: -0.043 local terms energy: -166.881483 where: bonds (distance) C4'-P energy: -30.639 bonds (distance) P-C4' energy: -27.158 flat angles C4'-P-C4' energy: -31.066 flat angles P-C4'-P energy: -26.360 tors. eta vs tors. theta energy: -51.658 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: 1 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -586.679427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.679427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.137943 (E_RNA) where: Base-Base interactions energy: -426.716 where: short stacking energy: -162.357 Base-Backbone interact. energy: -0.002 local terms energy: -160.554277 where: bonds (distance) C4'-P energy: -30.515 bonds (distance) P-C4' energy: -30.121 flat angles C4'-P-C4' energy: -30.421 flat angles P-C4'-P energy: -19.776 tors. eta vs tors. theta energy: -49.722 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -571.565670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.565670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.072344 (E_RNA) where: Base-Base interactions energy: -418.718 where: short stacking energy: -166.546 Base-Backbone interact. energy: -0.042 local terms energy: -154.129226 where: bonds (distance) C4'-P energy: -27.296 bonds (distance) P-C4' energy: -21.062 flat angles C4'-P-C4' energy: -31.257 flat angles P-C4'-P energy: -25.144 tors. eta vs tors. theta energy: -49.371 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.816 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -571.681084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.681084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.908426 (E_RNA) where: Base-Base interactions energy: -419.006 where: short stacking energy: -155.743 Base-Backbone interact. energy: -0.006 local terms energy: -152.895931 where: bonds (distance) C4'-P energy: -20.055 bonds (distance) P-C4' energy: -32.009 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -19.483 tors. eta vs tors. theta energy: -49.996 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: 6 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -566.693617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.693617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.858208 (E_RNA) where: Base-Base interactions energy: -411.273 where: short stacking energy: -157.896 Base-Backbone interact. energy: -0.001 local terms energy: -155.583718 where: bonds (distance) C4'-P energy: -25.633 bonds (distance) P-C4' energy: -27.236 flat angles C4'-P-C4' energy: -30.170 flat angles P-C4'-P energy: -24.131 tors. eta vs tors. theta energy: -48.415 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: 7 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -559.218875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.218875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.457974 (E_RNA) where: Base-Base interactions energy: -409.560 where: short stacking energy: -162.896 Base-Backbone interact. energy: -0.031 local terms energy: -149.897496 where: bonds (distance) C4'-P energy: -24.970 bonds (distance) P-C4' energy: -24.433 flat angles C4'-P-C4' energy: -30.350 flat angles P-C4'-P energy: -20.024 tors. eta vs tors. theta energy: -50.120 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -556.467972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.467972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.294086 (E_RNA) where: Base-Base interactions energy: -410.933 where: short stacking energy: -153.791 Base-Backbone interact. energy: -0.011 local terms energy: -146.350141 where: bonds (distance) C4'-P energy: -22.768 bonds (distance) P-C4' energy: -26.394 flat angles C4'-P-C4' energy: -28.256 flat angles P-C4'-P energy: -19.284 tors. eta vs tors. theta energy: -49.648 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -506.849576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.849576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.197100 (E_RNA) where: Base-Base interactions energy: -378.027 where: short stacking energy: -135.295 Base-Backbone interact. energy: -0.489 local terms energy: -128.681126 where: bonds (distance) C4'-P energy: -17.846 bonds (distance) P-C4' energy: -22.329 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -17.806 tors. eta vs tors. theta energy: -38.742 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: 9, replica: 3 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -536.688893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.688893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.415840 (E_RNA) where: Base-Base interactions energy: -402.126 where: short stacking energy: -155.752 Base-Backbone interact. energy: -0.009 local terms energy: -135.280801 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -18.563 flat angles C4'-P-C4' energy: -25.714 flat angles P-C4'-P energy: -18.686 tors. eta vs tors. theta energy: -48.775 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -480.624460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.624460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.587114 (E_RNA) where: Base-Base interactions energy: -358.825 where: short stacking energy: -127.283 Base-Backbone interact. energy: -0.883 local terms energy: -125.878939 where: bonds (distance) C4'-P energy: -20.336 bonds (distance) P-C4' energy: -19.576 flat angles C4'-P-C4' energy: -26.391 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -37.791 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: 1 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -593.618371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.618371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.869472 (E_RNA) where: Base-Base interactions energy: -433.645 where: short stacking energy: -166.043 Base-Backbone interact. energy: -0.004 local terms energy: -160.220473 where: bonds (distance) C4'-P energy: -29.062 bonds (distance) P-C4' energy: -22.994 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -27.557 tors. eta vs tors. theta energy: -49.734 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -598.524018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.524018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.618191 (E_RNA) where: Base-Base interactions energy: -429.659 where: short stacking energy: -167.532 Base-Backbone interact. energy: -0.003 local terms energy: -168.955604 where: bonds (distance) C4'-P energy: -30.875 bonds (distance) P-C4' energy: -29.067 flat angles C4'-P-C4' energy: -33.501 flat angles P-C4'-P energy: -26.836 tors. eta vs tors. theta energy: -48.677 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -584.678773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.678773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.044764 (E_RNA) where: Base-Base interactions energy: -424.695 where: short stacking energy: -166.988 Base-Backbone interact. energy: -0.003 local terms energy: -160.347104 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -26.872 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -25.545 tors. eta vs tors. theta energy: -49.748 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -573.300952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.300952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.594590 (E_RNA) where: Base-Base interactions energy: -424.879 where: short stacking energy: -162.024 Base-Backbone interact. energy: -0.048 local terms energy: -148.667192 where: bonds (distance) C4'-P energy: -26.964 bonds (distance) P-C4' energy: -20.320 flat angles C4'-P-C4' energy: -31.383 flat angles P-C4'-P energy: -18.562 tors. eta vs tors. theta energy: -51.439 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: 7 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -560.092294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.092294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.362837 (E_RNA) where: Base-Base interactions energy: -421.055 where: short stacking energy: -161.214 Base-Backbone interact. energy: -0.002 local terms energy: -139.425053 where: bonds (distance) C4'-P energy: -14.640 bonds (distance) P-C4' energy: -22.384 flat angles C4'-P-C4' energy: -31.935 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: -49.786 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -559.828865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.828865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.644735 (E_RNA) where: Base-Base interactions energy: -413.761 where: short stacking energy: -157.498 Base-Backbone interact. energy: -0.001 local terms energy: -146.882946 where: bonds (distance) C4'-P energy: -25.534 bonds (distance) P-C4' energy: -29.131 flat angles C4'-P-C4' energy: -27.896 flat angles P-C4'-P energy: -17.241 tors. eta vs tors. theta energy: -47.081 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -558.592086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.592086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.451017 (E_RNA) where: Base-Base interactions energy: -408.796 where: short stacking energy: -157.024 Base-Backbone interact. energy: -0.124 local terms energy: -150.530459 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -29.103 flat angles C4'-P-C4' energy: -29.699 flat angles P-C4'-P energy: -16.807 tors. eta vs tors. theta energy: -49.601 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: 8 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -507.336132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.336132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.314450 (E_RNA) where: Base-Base interactions energy: -395.205 where: short stacking energy: -145.352 Base-Backbone interact. energy: 2.599 local terms energy: -116.708825 where: bonds (distance) C4'-P energy: -10.775 bonds (distance) P-C4' energy: -24.663 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -13.988 tors. eta vs tors. theta energy: -37.722 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: 9, replica: 3 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -536.134646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.134646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.471935 (E_RNA) where: Base-Base interactions energy: -402.361 where: short stacking energy: -156.189 Base-Backbone interact. energy: -0.009 local terms energy: -134.101430 where: bonds (distance) C4'-P energy: -28.455 bonds (distance) P-C4' energy: -16.280 flat angles C4'-P-C4' energy: -25.963 flat angles P-C4'-P energy: -13.000 tors. eta vs tors. theta energy: -50.404 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -491.969028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.969028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.991502 (E_RNA) where: Base-Base interactions energy: -366.389 where: short stacking energy: -134.716 Base-Backbone interact. energy: -0.287 local terms energy: -127.315066 where: bonds (distance) C4'-P energy: -14.777 bonds (distance) P-C4' energy: -28.028 flat angles C4'-P-C4' energy: -28.365 flat angles P-C4'-P energy: -16.146 tors. eta vs tors. theta energy: -39.999 Dist. restrs. and SS energy: 2.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -600.331246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.331246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.484187 (E_RNA) where: Base-Base interactions energy: -426.777 where: short stacking energy: -164.286 Base-Backbone interact. energy: -0.001 local terms energy: -173.706501 where: bonds (distance) C4'-P energy: -33.759 bonds (distance) P-C4' energy: -28.054 flat angles C4'-P-C4' energy: -32.492 flat angles P-C4'-P energy: -27.424 tors. eta vs tors. theta energy: -51.977 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: 5 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -591.968202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.968202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.110763 (E_RNA) where: Base-Base interactions energy: -427.351 where: short stacking energy: -166.940 Base-Backbone interact. energy: -0.020 local terms energy: -164.739938 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -30.575 flat angles C4'-P-C4' energy: -33.405 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -51.224 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -590.488428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.488428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.240974 (E_RNA) where: Base-Base interactions energy: -426.064 where: short stacking energy: -169.042 Base-Backbone interact. energy: -0.001 local terms energy: -165.176209 where: bonds (distance) C4'-P energy: -29.082 bonds (distance) P-C4' energy: -29.036 flat angles C4'-P-C4' energy: -29.108 flat angles P-C4'-P energy: -27.749 tors. eta vs tors. theta energy: -50.201 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: 4, replica: 7 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -570.370912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.370912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.647229 (E_RNA) where: Base-Base interactions energy: -429.492 where: short stacking energy: -163.907 Base-Backbone interact. energy: -0.005 local terms energy: -141.566077 where: bonds (distance) C4'-P energy: -25.037 bonds (distance) P-C4' energy: -17.817 flat angles C4'-P-C4' energy: -30.698 flat angles P-C4'-P energy: -18.822 tors. eta vs tors. theta energy: -49.193 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -571.219785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.219785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.400483 (E_RNA) where: Base-Base interactions energy: -416.086 where: short stacking energy: -163.742 Base-Backbone interact. energy: -0.012 local terms energy: -155.302887 where: bonds (distance) C4'-P energy: -16.399 bonds (distance) P-C4' energy: -32.285 flat angles C4'-P-C4' energy: -34.214 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -51.262 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: 4 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -561.829556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.829556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.268426 (E_RNA) where: Base-Base interactions energy: -408.426 where: short stacking energy: -147.957 Base-Backbone interact. energy: -0.001 local terms energy: -153.840817 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -26.401 flat angles C4'-P-C4' energy: -30.025 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -49.516 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: 6 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -558.425653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.425653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.267877 (E_RNA) where: Base-Base interactions energy: -412.864 where: short stacking energy: -157.374 Base-Backbone interact. energy: -0.002 local terms energy: -146.401851 where: bonds (distance) C4'-P energy: -21.868 bonds (distance) P-C4' energy: -21.048 flat angles C4'-P-C4' energy: -32.290 flat angles P-C4'-P energy: -20.110 tors. eta vs tors. theta energy: -51.085 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -547.219436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.219436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.501307 (E_RNA) where: Base-Base interactions energy: -401.126 where: short stacking energy: -152.002 Base-Backbone interact. energy: -0.004 local terms energy: -146.370892 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -31.696 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -14.023 tors. eta vs tors. theta energy: -49.153 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -486.536657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.536657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.634489 (E_RNA) where: Base-Base interactions energy: -355.474 where: short stacking energy: -129.951 Base-Backbone interact. energy: -1.399 local terms energy: -130.762182 where: bonds (distance) C4'-P energy: -21.921 bonds (distance) P-C4' energy: -20.290 flat angles C4'-P-C4' energy: -29.173 flat angles P-C4'-P energy: -21.031 tors. eta vs tors. theta energy: -38.347 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -482.942138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.942138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.110755 (E_RNA) where: Base-Base interactions energy: -357.103 where: short stacking energy: -135.512 Base-Backbone interact. energy: -1.034 local terms energy: -126.974253 where: bonds (distance) C4'-P energy: -21.289 bonds (distance) P-C4' energy: -29.475 flat angles C4'-P-C4' energy: -24.594 flat angles P-C4'-P energy: -15.158 tors. eta vs tors. theta energy: -36.457 Dist. restrs. and SS energy: 2.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -602.091340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.091340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.587211 (E_RNA) where: Base-Base interactions energy: -426.488 where: short stacking energy: -160.666 Base-Backbone interact. energy: -0.000 local terms energy: -176.098562 where: bonds (distance) C4'-P energy: -30.710 bonds (distance) P-C4' energy: -30.557 flat angles C4'-P-C4' energy: -33.228 flat angles P-C4'-P energy: -28.242 tors. eta vs tors. theta energy: -53.361 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -582.014899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.014899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.381763 (E_RNA) where: Base-Base interactions energy: -423.118 where: short stacking energy: -160.427 Base-Backbone interact. energy: -0.728 local terms energy: -158.536058 where: bonds (distance) C4'-P energy: -21.818 bonds (distance) P-C4' energy: -30.492 flat angles C4'-P-C4' energy: -30.924 flat angles P-C4'-P energy: -23.855 tors. eta vs tors. theta energy: -51.447 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: 7 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -569.594771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.594771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.856446 (E_RNA) where: Base-Base interactions energy: -415.378 where: short stacking energy: -160.936 Base-Backbone interact. energy: -0.006 local terms energy: -154.472601 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -25.793 flat angles C4'-P-C4' energy: -31.196 flat angles P-C4'-P energy: -24.855 tors. eta vs tors. theta energy: -47.325 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: 2 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -577.087756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.087756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.202573 (E_RNA) where: Base-Base interactions energy: -425.042 where: short stacking energy: -168.877 Base-Backbone interact. energy: -0.211 local terms energy: -151.948761 where: bonds (distance) C4'-P energy: -20.127 bonds (distance) P-C4' energy: -26.008 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -24.783 tors. eta vs tors. theta energy: -51.290 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -582.992081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.992081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.269505 (E_RNA) where: Base-Base interactions energy: -421.899 where: short stacking energy: -161.388 Base-Backbone interact. energy: -0.000 local terms energy: -161.370254 where: bonds (distance) C4'-P energy: -31.428 bonds (distance) P-C4' energy: -19.391 flat angles C4'-P-C4' energy: -32.119 flat angles P-C4'-P energy: -26.393 tors. eta vs tors. theta energy: -52.038 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -559.492538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.492538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.821548 (E_RNA) where: Base-Base interactions energy: -411.562 where: short stacking energy: -157.315 Base-Backbone interact. energy: 1.531 local terms energy: -149.790551 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -28.266 flat angles C4'-P-C4' energy: -27.350 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -48.494 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: 3 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -562.547168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.547168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.077191 (E_RNA) where: Base-Base interactions energy: -424.128 where: short stacking energy: -159.914 Base-Backbone interact. energy: -0.301 local terms energy: -138.647693 where: bonds (distance) C4'-P energy: -11.844 bonds (distance) P-C4' energy: -24.526 flat angles C4'-P-C4' energy: -29.505 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -50.833 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -552.836195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.836195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.020082 (E_RNA) where: Base-Base interactions energy: -416.010 where: short stacking energy: -160.452 Base-Backbone interact. energy: -0.001 local terms energy: -137.009683 where: bonds (distance) C4'-P energy: -16.404 bonds (distance) P-C4' energy: -21.080 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -47.953 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -484.626475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.626475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.714783 (E_RNA) where: Base-Base interactions energy: -364.516 where: short stacking energy: -132.296 Base-Backbone interact. energy: 0.102 local terms energy: -124.300938 where: bonds (distance) C4'-P energy: -20.837 bonds (distance) P-C4' energy: -22.337 flat angles C4'-P-C4' energy: -26.345 flat angles P-C4'-P energy: -15.885 tors. eta vs tors. theta energy: -38.897 Dist. restrs. and SS energy: 4.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -474.928544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.928544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.159598 (E_RNA) where: Base-Base interactions energy: -346.243 where: short stacking energy: -118.641 Base-Backbone interact. energy: 0.184 local terms energy: -132.100265 where: bonds (distance) C4'-P energy: -24.284 bonds (distance) P-C4' energy: -26.863 flat angles C4'-P-C4' energy: -25.515 flat angles P-C4'-P energy: -15.208 tors. eta vs tors. theta energy: -40.229 Dist. restrs. and SS energy: 3.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -599.631337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.631337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.838455 (E_RNA) where: Base-Base interactions energy: -428.717 where: short stacking energy: -165.086 Base-Backbone interact. energy: -0.001 local terms energy: -171.121067 where: bonds (distance) C4'-P energy: -28.234 bonds (distance) P-C4' energy: -28.583 flat angles C4'-P-C4' energy: -33.776 flat angles P-C4'-P energy: -27.679 tors. eta vs tors. theta energy: -52.849 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -585.498394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.498394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.730093 (E_RNA) where: Base-Base interactions energy: -428.270 where: short stacking energy: -163.849 Base-Backbone interact. energy: -0.156 local terms energy: -157.304225 where: bonds (distance) C4'-P energy: -28.622 bonds (distance) P-C4' energy: -26.410 flat angles C4'-P-C4' energy: -28.430 flat angles P-C4'-P energy: -23.654 tors. eta vs tors. theta energy: -50.188 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: 7 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -569.954227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.954227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.234316 (E_RNA) where: Base-Base interactions energy: -411.426 where: short stacking energy: -145.960 Base-Backbone interact. energy: 0.741 local terms energy: -159.549519 where: bonds (distance) C4'-P energy: -29.257 bonds (distance) P-C4' energy: -29.641 flat angles C4'-P-C4' energy: -29.447 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -49.230 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -568.071802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.071802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.286904 (E_RNA) where: Base-Base interactions energy: -414.268 where: short stacking energy: -158.091 Base-Backbone interact. energy: -0.000 local terms energy: -154.018804 where: bonds (distance) C4'-P energy: -24.656 bonds (distance) P-C4' energy: -29.549 flat angles C4'-P-C4' energy: -31.795 flat angles P-C4'-P energy: -19.459 tors. eta vs tors. theta energy: -48.561 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -579.114384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.114384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.284909 (E_RNA) where: Base-Base interactions energy: -420.828 where: short stacking energy: -157.278 Base-Backbone interact. energy: -0.043 local terms energy: -158.414195 where: bonds (distance) C4'-P energy: -22.733 bonds (distance) P-C4' energy: -27.901 flat angles C4'-P-C4' energy: -33.247 flat angles P-C4'-P energy: -25.411 tors. eta vs tors. theta energy: -49.123 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: 3 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -560.426336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.426336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.820812 (E_RNA) where: Base-Base interactions energy: -411.320 where: short stacking energy: -160.476 Base-Backbone interact. energy: -0.004 local terms energy: -150.496751 where: bonds (distance) C4'-P energy: -27.736 bonds (distance) P-C4' energy: -21.872 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -49.097 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: 7, replica: 9 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -562.632065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.632065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.140854 (E_RNA) where: Base-Base interactions energy: -409.452 where: short stacking energy: -158.309 Base-Backbone interact. energy: -0.024 local terms energy: -153.977990 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -27.158 flat angles C4'-P-C4' energy: -29.194 flat angles P-C4'-P energy: -21.386 tors. eta vs tors. theta energy: -53.139 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -544.242702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.242702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.653936 (E_RNA) where: Base-Base interactions energy: -397.572 where: short stacking energy: -153.351 Base-Backbone interact. energy: -0.000 local terms energy: -147.081812 where: bonds (distance) C4'-P energy: -15.449 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -34.742 flat angles P-C4'-P energy: -25.331 tors. eta vs tors. theta energy: -47.654 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -495.016015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.016015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.385233 (E_RNA) where: Base-Base interactions energy: -355.600 where: short stacking energy: -126.652 Base-Backbone interact. energy: 1.139 local terms energy: -141.924283 where: bonds (distance) C4'-P energy: -30.805 bonds (distance) P-C4' energy: -20.244 flat angles C4'-P-C4' energy: -26.850 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -40.283 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: 8 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -469.675733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.675733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.570737 (E_RNA) where: Base-Base interactions energy: -339.595 where: short stacking energy: -127.065 Base-Backbone interact. energy: -0.934 local terms energy: -131.041826 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -19.309 flat angles C4'-P-C4' energy: -23.928 flat angles P-C4'-P energy: -20.204 tors. eta vs tors. theta energy: -41.275 Dist. restrs. and SS energy: 1.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -590.046146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.046146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.439458 (E_RNA) where: Base-Base interactions energy: -431.599 where: short stacking energy: -164.580 Base-Backbone interact. energy: -0.160 local terms energy: -158.680319 where: bonds (distance) C4'-P energy: -26.108 bonds (distance) P-C4' energy: -25.360 flat angles C4'-P-C4' energy: -33.956 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -50.172 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -584.845037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.845037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.049585 (E_RNA) where: Base-Base interactions energy: -419.191 where: short stacking energy: -164.420 Base-Backbone interact. energy: -0.239 local terms energy: -165.620188 where: bonds (distance) C4'-P energy: -29.874 bonds (distance) P-C4' energy: -31.223 flat angles C4'-P-C4' energy: -31.883 flat angles P-C4'-P energy: -22.233 tors. eta vs tors. theta energy: -50.407 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: 4 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -575.659810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.659810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.867930 (E_RNA) where: Base-Base interactions energy: -419.542 where: short stacking energy: -161.065 Base-Backbone interact. energy: -0.003 local terms energy: -156.323019 where: bonds (distance) C4'-P energy: -30.280 bonds (distance) P-C4' energy: -28.491 flat angles C4'-P-C4' energy: -26.487 flat angles P-C4'-P energy: -25.790 tors. eta vs tors. theta energy: -45.275 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -565.780578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.780578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.225051 (E_RNA) where: Base-Base interactions energy: -411.968 where: short stacking energy: -162.050 Base-Backbone interact. energy: -0.001 local terms energy: -154.255754 where: bonds (distance) C4'-P energy: -29.150 bonds (distance) P-C4' energy: -25.734 flat angles C4'-P-C4' energy: -32.960 flat angles P-C4'-P energy: -19.669 tors. eta vs tors. theta energy: -46.742 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -567.136839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.136839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.564495 (E_RNA) where: Base-Base interactions energy: -411.717 where: short stacking energy: -164.453 Base-Backbone interact. energy: -0.004 local terms energy: -155.843428 where: bonds (distance) C4'-P energy: -23.592 bonds (distance) P-C4' energy: -26.637 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: -53.732 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -558.022947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.022947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.097019 (E_RNA) where: Base-Base interactions energy: -406.248 where: short stacking energy: -155.426 Base-Backbone interact. energy: 0.934 local terms energy: -153.783134 where: bonds (distance) C4'-P energy: -30.616 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -25.663 flat angles P-C4'-P energy: -20.399 tors. eta vs tors. theta energy: -51.422 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: 7, replica: 6 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -548.564036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.564036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.788967 (E_RNA) where: Base-Base interactions energy: -407.381 where: short stacking energy: -155.506 Base-Backbone interact. energy: -0.002 local terms energy: -141.859278 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -19.661 flat angles C4'-P-C4' energy: -30.091 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -48.399 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.454 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -548.537385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.537385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.024183 (E_RNA) where: Base-Base interactions energy: -401.379 where: short stacking energy: -154.029 Base-Backbone interact. energy: -0.291 local terms energy: -148.100152 where: bonds (distance) C4'-P energy: -19.488 bonds (distance) P-C4' energy: -27.503 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -47.930 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.746 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -508.125603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.125603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.847167 (E_RNA) where: Base-Base interactions energy: -374.618 where: short stacking energy: -138.087 Base-Backbone interact. energy: 3.492 local terms energy: -139.721397 where: bonds (distance) C4'-P energy: -27.409 bonds (distance) P-C4' energy: -24.965 flat angles C4'-P-C4' energy: -24.159 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -42.009 Dist. restrs. and SS energy: 2.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -472.365742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.365742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.729198 (E_RNA) where: Base-Base interactions energy: -350.606 where: short stacking energy: -130.319 Base-Backbone interact. energy: 1.494 local terms energy: -125.617250 where: bonds (distance) C4'-P energy: -21.919 bonds (distance) P-C4' energy: -20.552 flat angles C4'-P-C4' energy: -26.194 flat angles P-C4'-P energy: -17.969 tors. eta vs tors. theta energy: -38.983 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: 1, replica: 5 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -599.014042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.014042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.335412 (E_RNA) where: Base-Base interactions energy: -433.723 where: short stacking energy: -164.927 Base-Backbone interact. energy: -0.813 local terms energy: -164.799533 where: bonds (distance) C4'-P energy: -29.494 bonds (distance) P-C4' energy: -31.099 flat angles C4'-P-C4' energy: -33.635 flat angles P-C4'-P energy: -19.854 tors. eta vs tors. theta energy: -50.717 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: 1 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -588.935577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.935577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.264863 (E_RNA) where: Base-Base interactions energy: -422.556 where: short stacking energy: -162.084 Base-Backbone interact. energy: -0.134 local terms energy: -166.575128 where: bonds (distance) C4'-P energy: -26.692 bonds (distance) P-C4' energy: -29.359 flat angles C4'-P-C4' energy: -33.884 flat angles P-C4'-P energy: -25.280 tors. eta vs tors. theta energy: -51.360 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: 4 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -582.454042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.454042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.851778 (E_RNA) where: Base-Base interactions energy: -417.957 where: short stacking energy: -159.364 Base-Backbone interact. energy: -0.172 local terms energy: -164.723122 where: bonds (distance) C4'-P energy: -30.199 bonds (distance) P-C4' energy: -31.055 flat angles C4'-P-C4' energy: -33.487 flat angles P-C4'-P energy: -19.925 tors. eta vs tors. theta energy: -50.058 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -570.861970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.861970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.295693 (E_RNA) where: Base-Base interactions energy: -422.652 where: short stacking energy: -164.062 Base-Backbone interact. energy: -0.019 local terms energy: -148.624599 where: bonds (distance) C4'-P energy: -24.220 bonds (distance) P-C4' energy: -28.207 flat angles C4'-P-C4' energy: -23.862 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -48.433 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -564.654842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.654842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.836638 (E_RNA) where: Base-Base interactions energy: -415.137 where: short stacking energy: -156.932 Base-Backbone interact. energy: 0.970 local terms energy: -150.669732 where: bonds (distance) C4'-P energy: -22.687 bonds (distance) P-C4' energy: -23.779 flat angles C4'-P-C4' energy: -30.033 flat angles P-C4'-P energy: -27.477 tors. eta vs tors. theta energy: -46.693 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: 6 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -555.890818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.890818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.592996 (E_RNA) where: Base-Base interactions energy: -405.719 where: short stacking energy: -155.245 Base-Backbone interact. energy: -0.004 local terms energy: -150.899976 where: bonds (distance) C4'-P energy: -27.168 bonds (distance) P-C4' energy: -25.362 flat angles C4'-P-C4' energy: -28.338 flat angles P-C4'-P energy: -19.296 tors. eta vs tors. theta energy: -50.736 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -555.385272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.385272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.543532 (E_RNA) where: Base-Base interactions energy: -411.266 where: short stacking energy: -159.529 Base-Backbone interact. energy: -0.050 local terms energy: -144.226777 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -27.074 flat angles C4'-P-C4' energy: -29.673 flat angles P-C4'-P energy: -19.442 tors. eta vs tors. theta energy: -47.421 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -544.967013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.967013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.724979 (E_RNA) where: Base-Base interactions energy: -403.696 where: short stacking energy: -157.873 Base-Backbone interact. energy: -0.002 local terms energy: -143.972633 where: bonds (distance) C4'-P energy: -21.846 bonds (distance) P-C4' energy: -25.481 flat angles C4'-P-C4' energy: -26.227 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: -48.762 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.946 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -496.680737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.680737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.904753 (E_RNA) where: Base-Base interactions energy: -378.674 where: short stacking energy: -138.124 Base-Backbone interact. energy: 1.256 local terms energy: -120.487016 where: bonds (distance) C4'-P energy: -14.483 bonds (distance) P-C4' energy: -23.060 flat angles C4'-P-C4' energy: -26.037 flat angles P-C4'-P energy: -19.561 tors. eta vs tors. theta energy: -37.346 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: 10, replica: 8 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -481.138176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.138176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.318025 (E_RNA) where: Base-Base interactions energy: -368.721 where: short stacking energy: -140.271 Base-Backbone interact. energy: -0.546 local terms energy: -116.050468 where: bonds (distance) C4'-P energy: -16.412 bonds (distance) P-C4' energy: -15.807 flat angles C4'-P-C4' energy: -26.534 flat angles P-C4'-P energy: -17.819 tors. eta vs tors. theta energy: -39.478 Dist. restrs. and SS energy: 4.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -594.443331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.443331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.616824 (E_RNA) where: Base-Base interactions energy: -434.478 where: short stacking energy: -167.155 Base-Backbone interact. energy: -0.043 local terms energy: -160.096259 where: bonds (distance) C4'-P energy: -19.610 bonds (distance) P-C4' energy: -27.956 flat angles C4'-P-C4' energy: -34.328 flat angles P-C4'-P energy: -27.700 tors. eta vs tors. theta energy: -50.502 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: 488 Temperature: 0.950000 Total energy: -581.190575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.190575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.286228 (E_RNA) where: Base-Base interactions energy: -426.787 where: short stacking energy: -166.955 Base-Backbone interact. energy: -0.009 local terms energy: -154.489715 where: bonds (distance) C4'-P energy: -17.619 bonds (distance) P-C4' energy: -29.038 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -23.688 tors. eta vs tors. theta energy: -52.144 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: 488 Temperature: 1.000000 Total energy: -575.510597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.510597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.787670 (E_RNA) where: Base-Base interactions energy: -422.380 where: short stacking energy: -161.219 Base-Backbone interact. energy: -0.001 local terms energy: -153.406155 where: bonds (distance) C4'-P energy: -29.290 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -27.263 flat angles P-C4'-P energy: -22.962 tors. eta vs tors. theta energy: -46.868 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: 488 Temperature: 1.050000 Total energy: -577.723475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.723475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.941464 (E_RNA) where: Base-Base interactions energy: -426.692 where: short stacking energy: -167.934 Base-Backbone interact. energy: -0.005 local terms energy: -151.244897 where: bonds (distance) C4'-P energy: -21.084 bonds (distance) P-C4' energy: -21.301 flat angles C4'-P-C4' energy: -32.864 flat angles P-C4'-P energy: -25.872 tors. eta vs tors. theta energy: -50.124 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: 6 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -571.093733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.093733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.426274 (E_RNA) where: Base-Base interactions energy: -418.232 where: short stacking energy: -164.796 Base-Backbone interact. energy: -0.003 local terms energy: -154.310386 where: bonds (distance) C4'-P energy: -29.221 bonds (distance) P-C4' energy: -23.306 flat angles C4'-P-C4' energy: -28.099 flat angles P-C4'-P energy: -23.285 tors. eta vs tors. theta energy: -50.400 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.119 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -552.641681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.641681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.663860 (E_RNA) where: Base-Base interactions energy: -406.041 where: short stacking energy: -149.291 Base-Backbone interact. energy: -0.024 local terms energy: -147.598590 where: bonds (distance) C4'-P energy: -21.627 bonds (distance) P-C4' energy: -30.955 flat angles C4'-P-C4' energy: -28.797 flat angles P-C4'-P energy: -17.803 tors. eta vs tors. theta energy: -48.416 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -553.502648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.502648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.769264 (E_RNA) where: Base-Base interactions energy: -410.197 where: short stacking energy: -155.406 Base-Backbone interact. energy: -0.056 local terms energy: -143.862727 where: bonds (distance) C4'-P energy: -25.108 bonds (distance) P-C4' energy: -23.695 flat angles C4'-P-C4' energy: -25.859 flat angles P-C4'-P energy: -23.342 tors. eta vs tors. theta energy: -45.859 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -546.147847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.147847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.396316 (E_RNA) where: Base-Base interactions energy: -405.159 where: short stacking energy: -150.583 Base-Backbone interact. energy: -0.001 local terms energy: -141.236361 where: bonds (distance) C4'-P energy: -19.644 bonds (distance) P-C4' energy: -24.139 flat angles C4'-P-C4' energy: -29.182 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -48.517 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: 9, replica: 10 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -487.127081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.127081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.431253 (E_RNA) where: Base-Base interactions energy: -365.505 where: short stacking energy: -129.208 Base-Backbone interact. energy: -0.053 local terms energy: -122.873454 where: bonds (distance) C4'-P energy: -14.937 bonds (distance) P-C4' energy: -20.605 flat angles C4'-P-C4' energy: -27.804 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -37.655 Dist. restrs. and SS energy: 1.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -473.445313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.445313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.182730 (E_RNA) where: Base-Base interactions energy: -344.305 where: short stacking energy: -131.251 Base-Backbone interact. energy: -2.165 local terms energy: -130.712301 where: bonds (distance) C4'-P energy: -18.857 bonds (distance) P-C4' energy: -23.676 flat angles C4'-P-C4' energy: -24.025 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -42.508 Dist. restrs. and SS energy: 3.737 (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: 1 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -594.728518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.728518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.053130 (E_RNA) where: Base-Base interactions energy: -427.756 where: short stacking energy: -168.376 Base-Backbone interact. energy: -0.005 local terms energy: -167.291653 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -33.985 flat angles C4'-P-C4' energy: -32.356 flat angles P-C4'-P energy: -26.064 tors. eta vs tors. theta energy: -51.281 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -586.736246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.736246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.049917 (E_RNA) where: Base-Base interactions energy: -429.476 where: short stacking energy: -168.955 Base-Backbone interact. energy: -0.169 local terms energy: -157.405517 where: bonds (distance) C4'-P energy: -26.743 bonds (distance) P-C4' energy: -23.971 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -24.017 tors. eta vs tors. theta energy: -51.740 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: 5 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -577.663941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.663941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.855714 (E_RNA) where: Base-Base interactions energy: -417.856 where: short stacking energy: -160.792 Base-Backbone interact. energy: -0.003 local terms energy: -159.996973 where: bonds (distance) C4'-P energy: -26.744 bonds (distance) P-C4' energy: -28.218 flat angles C4'-P-C4' energy: -32.041 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -50.811 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -571.698196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.698196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.844223 (E_RNA) where: Base-Base interactions energy: -415.647 where: short stacking energy: -163.071 Base-Backbone interact. energy: -0.001 local terms energy: -156.968427 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -28.662 flat angles C4'-P-C4' energy: -29.744 flat angles P-C4'-P energy: -25.174 tors. eta vs tors. theta energy: -49.360 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.772 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -563.430236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.430236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.568180 (E_RNA) where: Base-Base interactions energy: -412.334 where: short stacking energy: -157.020 Base-Backbone interact. energy: -0.009 local terms energy: -151.224468 where: bonds (distance) C4'-P energy: -26.939 bonds (distance) P-C4' energy: -22.511 flat angles C4'-P-C4' energy: -32.973 flat angles P-C4'-P energy: -18.482 tors. eta vs tors. theta energy: -50.319 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: 7 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -556.936736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.936736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.074633 (E_RNA) where: Base-Base interactions energy: -408.110 where: short stacking energy: -159.628 Base-Backbone interact. energy: -0.402 local terms energy: -148.562480 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -22.374 flat angles C4'-P-C4' energy: -29.241 flat angles P-C4'-P energy: -23.867 tors. eta vs tors. theta energy: -46.502 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -555.254561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.254561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.872169 (E_RNA) where: Base-Base interactions energy: -402.229 where: short stacking energy: -160.251 Base-Backbone interact. energy: -0.002 local terms energy: -153.710914 where: bonds (distance) C4'-P energy: -28.921 bonds (distance) P-C4' energy: -23.310 flat angles C4'-P-C4' energy: -28.845 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: -49.024 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -551.617815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.617815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.139111 (E_RNA) where: Base-Base interactions energy: -410.244 where: short stacking energy: -154.894 Base-Backbone interact. energy: -0.079 local terms energy: -141.816675 where: bonds (distance) C4'-P energy: -22.580 bonds (distance) P-C4' energy: -20.918 flat angles C4'-P-C4' energy: -30.482 flat angles P-C4'-P energy: -18.078 tors. eta vs tors. theta energy: -49.758 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -489.853255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.853255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.071449 (E_RNA) where: Base-Base interactions energy: -358.554 where: short stacking energy: -135.949 Base-Backbone interact. energy: 0.969 local terms energy: -134.486115 where: bonds (distance) C4'-P energy: -18.849 bonds (distance) P-C4' energy: -28.034 flat angles C4'-P-C4' energy: -25.398 flat angles P-C4'-P energy: -20.673 tors. eta vs tors. theta energy: -41.530 Dist. restrs. and SS energy: 2.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -476.380696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.380696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.542764 (E_RNA) where: Base-Base interactions energy: -359.609 where: short stacking energy: -130.143 Base-Backbone interact. energy: -1.357 local terms energy: -124.576928 where: bonds (distance) C4'-P energy: -22.744 bonds (distance) P-C4' energy: -20.458 flat angles C4'-P-C4' energy: -30.763 flat angles P-C4'-P energy: -14.490 tors. eta vs tors. theta energy: -36.122 Dist. restrs. and SS energy: 9.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -588.440745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.440745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.624134 (E_RNA) where: Base-Base interactions energy: -432.608 where: short stacking energy: -172.288 Base-Backbone interact. energy: -0.583 local terms energy: -155.433460 where: bonds (distance) C4'-P energy: -24.176 bonds (distance) P-C4' energy: -23.507 flat angles C4'-P-C4' energy: -34.931 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -48.600 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -588.846621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.846621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.918140 (E_RNA) where: Base-Base interactions energy: -422.516 where: short stacking energy: -168.165 Base-Backbone interact. energy: -0.610 local terms energy: -165.792842 where: bonds (distance) C4'-P energy: -26.958 bonds (distance) P-C4' energy: -32.075 flat angles C4'-P-C4' energy: -33.377 flat angles P-C4'-P energy: -25.623 tors. eta vs tors. theta energy: -47.760 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: 490 Temperature: 1.000000 Total energy: -574.177523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.177523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.863132 (E_RNA) where: Base-Base interactions energy: -417.190 where: short stacking energy: -163.763 Base-Backbone interact. energy: -0.011 local terms energy: -157.662105 where: bonds (distance) C4'-P energy: -25.658 bonds (distance) P-C4' energy: -30.473 flat angles C4'-P-C4' energy: -28.052 flat angles P-C4'-P energy: -25.142 tors. eta vs tors. theta energy: -48.336 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: 4, replica: 6 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -577.630833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.630833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.949573 (E_RNA) where: Base-Base interactions energy: -418.823 where: short stacking energy: -166.604 Base-Backbone interact. energy: -0.609 local terms energy: -158.517989 where: bonds (distance) C4'-P energy: -30.275 bonds (distance) P-C4' energy: -22.575 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -51.236 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: 7 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -563.785610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.785610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.041963 (E_RNA) where: Base-Base interactions energy: -406.510 where: short stacking energy: -153.847 Base-Backbone interact. energy: -0.159 local terms energy: -157.373673 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -27.996 flat angles C4'-P-C4' energy: -32.201 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -47.857 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -559.583375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.583375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.313171 (E_RNA) where: Base-Base interactions energy: -405.007 where: short stacking energy: -158.525 Base-Backbone interact. energy: -0.006 local terms energy: -155.300211 where: bonds (distance) C4'-P energy: -26.105 bonds (distance) P-C4' energy: -29.688 flat angles C4'-P-C4' energy: -27.505 flat angles P-C4'-P energy: -24.860 tors. eta vs tors. theta energy: -47.142 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -543.050530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.050530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.918244 (E_RNA) where: Base-Base interactions energy: -410.836 where: short stacking energy: -158.761 Base-Backbone interact. energy: -0.240 local terms energy: -132.842791 where: bonds (distance) C4'-P energy: -18.424 bonds (distance) P-C4' energy: -19.827 flat angles C4'-P-C4' energy: -27.314 flat angles P-C4'-P energy: -18.145 tors. eta vs tors. theta energy: -49.133 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: 8, replica: 9 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -542.046084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.046084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.744306 (E_RNA) where: Base-Base interactions energy: -396.494 where: short stacking energy: -149.378 Base-Backbone interact. energy: -0.019 local terms energy: -146.230695 where: bonds (distance) C4'-P energy: -19.987 bonds (distance) P-C4' energy: -26.185 flat angles C4'-P-C4' energy: -29.181 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: -49.582 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -490.867806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.867806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.498380 (E_RNA) where: Base-Base interactions energy: -360.660 where: short stacking energy: -132.959 Base-Backbone interact. energy: -1.833 local terms energy: -130.005092 where: bonds (distance) C4'-P energy: -19.979 bonds (distance) P-C4' energy: -22.893 flat angles C4'-P-C4' energy: -30.766 flat angles P-C4'-P energy: -18.384 tors. eta vs tors. theta energy: -37.983 Dist. restrs. and SS energy: 1.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -482.976364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.976364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.679365 (E_RNA) where: Base-Base interactions energy: -381.151 where: short stacking energy: -144.343 Base-Backbone interact. energy: -0.466 local terms energy: -102.061879 where: bonds (distance) C4'-P energy: -17.545 bonds (distance) P-C4' energy: -9.653 flat angles C4'-P-C4' energy: -22.407 flat angles P-C4'-P energy: -13.408 tors. eta vs tors. theta energy: -39.049 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: 1, replica: 4 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -591.065323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.065323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.343015 (E_RNA) where: Base-Base interactions energy: -433.720 where: short stacking energy: -167.331 Base-Backbone interact. energy: -0.158 local terms energy: -157.465175 where: bonds (distance) C4'-P energy: -26.422 bonds (distance) P-C4' energy: -26.627 flat angles C4'-P-C4' energy: -29.669 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -51.359 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: 491 Temperature: 0.950000 Total energy: -586.088933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.088933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.221715 (E_RNA) where: Base-Base interactions energy: -430.757 where: short stacking energy: -166.908 Base-Backbone interact. energy: -0.156 local terms energy: -155.308133 where: bonds (distance) C4'-P energy: -26.993 bonds (distance) P-C4' energy: -24.073 flat angles C4'-P-C4' energy: -27.967 flat angles P-C4'-P energy: -24.878 tors. eta vs tors. theta energy: -51.396 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -582.824473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.824473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.301571 (E_RNA) where: Base-Base interactions energy: -415.113 where: short stacking energy: -156.447 Base-Backbone interact. energy: -0.000 local terms energy: -168.187844 where: bonds (distance) C4'-P energy: -27.857 bonds (distance) P-C4' energy: -31.995 flat angles C4'-P-C4' energy: -32.812 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -52.798 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: 7 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -569.958275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.958275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.169054 (E_RNA) where: Base-Base interactions energy: -421.480 where: short stacking energy: -160.516 Base-Backbone interact. energy: -0.239 local terms energy: -148.450296 where: bonds (distance) C4'-P energy: -28.486 bonds (distance) P-C4' energy: -24.950 flat angles C4'-P-C4' energy: -27.910 flat angles P-C4'-P energy: -20.249 tors. eta vs tors. theta energy: -46.854 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -574.814285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.814285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.095902 (E_RNA) where: Base-Base interactions energy: -408.865 where: short stacking energy: -155.987 Base-Backbone interact. energy: -0.607 local terms energy: -165.883895 where: bonds (distance) C4'-P energy: -29.694 bonds (distance) P-C4' energy: -30.316 flat angles C4'-P-C4' energy: -34.076 flat angles P-C4'-P energy: -22.278 tors. eta vs tors. theta energy: -49.519 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -551.820262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.820262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.082434 (E_RNA) where: Base-Base interactions energy: -410.715 where: short stacking energy: -157.102 Base-Backbone interact. energy: -0.001 local terms energy: -141.365951 where: bonds (distance) C4'-P energy: -20.632 bonds (distance) P-C4' energy: -23.176 flat angles C4'-P-C4' energy: -28.078 flat angles P-C4'-P energy: -22.464 tors. eta vs tors. theta energy: -47.016 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -546.568620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.568620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.162499 (E_RNA) where: Base-Base interactions energy: -399.407 where: short stacking energy: -153.084 Base-Backbone interact. energy: -0.804 local terms energy: -146.951903 where: bonds (distance) C4'-P energy: -28.578 bonds (distance) P-C4' energy: -19.512 flat angles C4'-P-C4' energy: -32.860 flat angles P-C4'-P energy: -17.716 tors. eta vs tors. theta energy: -48.287 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: 8, replica: 9 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -547.485521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.485521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.882763 (E_RNA) where: Base-Base interactions energy: -399.325 where: short stacking energy: -146.674 Base-Backbone interact. energy: -0.042 local terms energy: -148.515199 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -24.254 flat angles C4'-P-C4' energy: -25.862 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -49.209 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -494.453604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.453604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.888954 (E_RNA) where: Base-Base interactions energy: -370.090 where: short stacking energy: -139.042 Base-Backbone interact. energy: 0.570 local terms energy: -126.368619 where: bonds (distance) C4'-P energy: -23.907 bonds (distance) P-C4' energy: -18.024 flat angles C4'-P-C4' energy: -29.576 flat angles P-C4'-P energy: -16.143 tors. eta vs tors. theta energy: -38.719 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: 10 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -468.609648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.609648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.840755 (E_RNA) where: Base-Base interactions energy: -353.339 where: short stacking energy: -128.691 Base-Backbone interact. energy: -0.284 local terms energy: -119.218007 where: bonds (distance) C4'-P energy: -23.911 bonds (distance) P-C4' energy: -12.818 flat angles C4'-P-C4' energy: -26.550 flat angles P-C4'-P energy: -14.953 tors. eta vs tors. theta energy: -40.986 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: 4 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -598.832752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.832752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.047464 (E_RNA) where: Base-Base interactions energy: -431.580 where: short stacking energy: -168.527 Base-Backbone interact. energy: -0.009 local terms energy: -167.458542 where: bonds (distance) C4'-P energy: -28.775 bonds (distance) P-C4' energy: -30.959 flat angles C4'-P-C4' energy: -33.633 flat angles P-C4'-P energy: -21.574 tors. eta vs tors. theta energy: -52.517 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: 492 Temperature: 0.950000 Total energy: -586.833299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.833299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.226254 (E_RNA) where: Base-Base interactions energy: -423.985 where: short stacking energy: -161.753 Base-Backbone interact. energy: -0.000 local terms energy: -163.241088 where: bonds (distance) C4'-P energy: -23.757 bonds (distance) P-C4' energy: -30.069 flat angles C4'-P-C4' energy: -33.390 flat angles P-C4'-P energy: -25.310 tors. eta vs tors. theta energy: -50.715 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -582.247782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.247782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.447106 (E_RNA) where: Base-Base interactions energy: -419.647 where: short stacking energy: -164.564 Base-Backbone interact. energy: -0.005 local terms energy: -162.795130 where: bonds (distance) C4'-P energy: -28.885 bonds (distance) P-C4' energy: -26.386 flat angles C4'-P-C4' energy: -33.617 flat angles P-C4'-P energy: -24.229 tors. eta vs tors. theta energy: -49.677 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: 1 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -572.362819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.362819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.119928 (E_RNA) where: Base-Base interactions energy: -417.466 where: short stacking energy: -166.238 Base-Backbone interact. energy: -0.295 local terms energy: -155.358452 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -22.030 flat angles C4'-P-C4' energy: -32.923 flat angles P-C4'-P energy: -23.692 tors. eta vs tors. theta energy: -50.482 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: 5, replica: 6 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -568.563825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.563825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.871570 (E_RNA) where: Base-Base interactions energy: -411.806 where: short stacking energy: -159.801 Base-Backbone interact. energy: -0.287 local terms energy: -156.839808 where: bonds (distance) C4'-P energy: -26.676 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -30.976 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -49.941 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -553.492941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.492941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.893550 (E_RNA) where: Base-Base interactions energy: -408.647 where: short stacking energy: -161.929 Base-Backbone interact. energy: -0.001 local terms energy: -145.246151 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -17.250 flat angles C4'-P-C4' energy: -31.324 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -49.027 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -552.802434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.802434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.166694 (E_RNA) where: Base-Base interactions energy: -404.218 where: short stacking energy: -158.601 Base-Backbone interact. energy: -0.001 local terms energy: -149.938618 where: bonds (distance) C4'-P energy: -27.722 bonds (distance) P-C4' energy: -23.641 flat angles C4'-P-C4' energy: -28.062 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -49.772 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.990 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -545.999562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.999562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.493508 (E_RNA) where: Base-Base interactions energy: -404.345 where: short stacking energy: -158.607 Base-Backbone interact. energy: -0.000 local terms energy: -142.147595 where: bonds (distance) C4'-P energy: -21.343 bonds (distance) P-C4' energy: -22.572 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -20.599 tors. eta vs tors. theta energy: -48.251 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -477.325691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.325691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.845748 (E_RNA) where: Base-Base interactions energy: -357.488 where: short stacking energy: -131.987 Base-Backbone interact. energy: -1.115 local terms energy: -122.242563 where: bonds (distance) C4'-P energy: -19.131 bonds (distance) P-C4' energy: -18.023 flat angles C4'-P-C4' energy: -26.399 flat angles P-C4'-P energy: -19.592 tors. eta vs tors. theta energy: -39.098 Dist. restrs. and SS energy: 3.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -463.700637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.700637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.708754 (E_RNA) where: Base-Base interactions energy: -347.256 where: short stacking energy: -124.795 Base-Backbone interact. energy: -0.876 local terms energy: -119.576425 where: bonds (distance) C4'-P energy: -20.004 bonds (distance) P-C4' energy: -21.327 flat angles C4'-P-C4' energy: -22.815 flat angles P-C4'-P energy: -18.111 tors. eta vs tors. theta energy: -37.320 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: 1, replica: 4 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -596.575108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.575108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.707682 (E_RNA) where: Base-Base interactions energy: -436.137 where: short stacking energy: -168.314 Base-Backbone interact. energy: -0.001 local terms energy: -160.569982 where: bonds (distance) C4'-P energy: -22.222 bonds (distance) P-C4' energy: -29.849 flat angles C4'-P-C4' energy: -32.452 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -51.416 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: 5 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -582.648500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.648500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.022491 (E_RNA) where: Base-Base interactions energy: -423.179 where: short stacking energy: -160.395 Base-Backbone interact. energy: -0.001 local terms energy: -159.842643 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -28.184 flat angles C4'-P-C4' energy: -31.704 flat angles P-C4'-P energy: -25.517 tors. eta vs tors. theta energy: -49.143 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -583.684853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.684853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.025457 (E_RNA) where: Base-Base interactions energy: -428.532 where: short stacking energy: -164.119 Base-Backbone interact. energy: -0.001 local terms energy: -155.492973 where: bonds (distance) C4'-P energy: -20.554 bonds (distance) P-C4' energy: -23.945 flat angles C4'-P-C4' energy: -32.867 flat angles P-C4'-P energy: -27.463 tors. eta vs tors. theta energy: -50.664 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: 6 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -575.971574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.971574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.487830 (E_RNA) where: Base-Base interactions energy: -423.426 where: short stacking energy: -169.463 Base-Backbone interact. energy: -0.000 local terms energy: -153.061216 where: bonds (distance) C4'-P energy: -26.037 bonds (distance) P-C4' energy: -21.608 flat angles C4'-P-C4' energy: -29.301 flat angles P-C4'-P energy: -25.860 tors. eta vs tors. theta energy: -50.256 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -566.699568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.699568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.887760 (E_RNA) where: Base-Base interactions energy: -410.538 where: short stacking energy: -157.488 Base-Backbone interact. energy: -0.002 local terms energy: -156.348062 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -28.477 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -49.320 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -552.162536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.162536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.598680 (E_RNA) where: Base-Base interactions energy: -405.225 where: short stacking energy: -156.574 Base-Backbone interact. energy: -0.001 local terms energy: -147.372806 where: bonds (distance) C4'-P energy: -22.245 bonds (distance) P-C4' energy: -19.620 flat angles C4'-P-C4' energy: -32.931 flat angles P-C4'-P energy: -22.976 tors. eta vs tors. theta energy: -49.601 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -536.995043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.995043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.270061 (E_RNA) where: Base-Base interactions energy: -400.321 where: short stacking energy: -149.298 Base-Backbone interact. energy: -0.002 local terms energy: -136.947053 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -19.928 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -15.939 tors. eta vs tors. theta energy: -44.751 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: 8, replica: 10 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -495.061367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.061367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.904481 (E_RNA) where: Base-Base interactions energy: -381.042 where: short stacking energy: -135.220 Base-Backbone interact. energy: 0.018 local terms energy: -115.880674 where: bonds (distance) C4'-P energy: -14.937 bonds (distance) P-C4' energy: -26.078 flat angles C4'-P-C4' energy: -26.680 flat angles P-C4'-P energy: -11.683 tors. eta vs tors. theta energy: -36.503 Dist. restrs. and SS energy: 1.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -538.267124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.267124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.591215 (E_RNA) where: Base-Base interactions energy: -404.138 where: short stacking energy: -163.691 Base-Backbone interact. energy: -0.027 local terms energy: -134.425704 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -16.270 flat angles C4'-P-C4' energy: -31.733 flat angles P-C4'-P energy: -17.354 tors. eta vs tors. theta energy: -48.108 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -469.246885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.246885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.025658 (E_RNA) where: Base-Base interactions energy: -347.065 where: short stacking energy: -119.486 Base-Backbone interact. energy: 3.320 local terms energy: -127.280727 where: bonds (distance) C4'-P energy: -26.579 bonds (distance) P-C4' energy: -24.525 flat angles C4'-P-C4' energy: -27.041 flat angles P-C4'-P energy: -14.251 tors. eta vs tors. theta energy: -34.885 Dist. restrs. and SS energy: 1.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -581.971740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.971740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.229113 (E_RNA) where: Base-Base interactions energy: -429.929 where: short stacking energy: -164.078 Base-Backbone interact. energy: -0.001 local terms energy: -152.298409 where: bonds (distance) C4'-P energy: -22.966 bonds (distance) P-C4' energy: -26.411 flat angles C4'-P-C4' energy: -30.563 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -49.835 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: 4 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -590.005410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.005410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.483040 (E_RNA) where: Base-Base interactions energy: -437.945 where: short stacking energy: -167.607 Base-Backbone interact. energy: -0.001 local terms energy: -152.536192 where: bonds (distance) C4'-P energy: -25.035 bonds (distance) P-C4' energy: -25.390 flat angles C4'-P-C4' energy: -31.139 flat angles P-C4'-P energy: -21.124 tors. eta vs tors. theta energy: -49.847 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -585.081382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.081382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.360669 (E_RNA) where: Base-Base interactions energy: -421.197 where: short stacking energy: -162.457 Base-Backbone interact. energy: -0.000 local terms energy: -164.162966 where: bonds (distance) C4'-P energy: -31.811 bonds (distance) P-C4' energy: -25.179 flat angles C4'-P-C4' energy: -33.033 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -52.305 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -574.604855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.604855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.679487 (E_RNA) where: Base-Base interactions energy: -421.502 where: short stacking energy: -160.676 Base-Backbone interact. energy: -0.002 local terms energy: -153.176308 where: bonds (distance) C4'-P energy: -28.260 bonds (distance) P-C4' energy: -32.029 flat angles C4'-P-C4' energy: -25.016 flat angles P-C4'-P energy: -20.722 tors. eta vs tors. theta energy: -47.150 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -553.949681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.949681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.128913 (E_RNA) where: Base-Base interactions energy: -412.054 where: short stacking energy: -160.399 Base-Backbone interact. energy: -0.124 local terms energy: -141.950382 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -19.998 flat angles C4'-P-C4' energy: -29.034 flat angles P-C4'-P energy: -19.211 tors. eta vs tors. theta energy: -50.702 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -563.292447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.292447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.655889 (E_RNA) where: Base-Base interactions energy: -409.190 where: short stacking energy: -153.931 Base-Backbone interact. energy: -0.001 local terms energy: -154.464538 where: bonds (distance) C4'-P energy: -27.229 bonds (distance) P-C4' energy: -25.549 flat angles C4'-P-C4' energy: -26.294 flat angles P-C4'-P energy: -25.183 tors. eta vs tors. theta energy: -50.210 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: 2 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -554.510233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.510233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.005250 (E_RNA) where: Base-Base interactions energy: -402.663 where: short stacking energy: -156.839 Base-Backbone interact. energy: -0.001 local terms energy: -152.341600 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -26.734 flat angles C4'-P-C4' energy: -30.769 flat angles P-C4'-P energy: -22.208 tors. eta vs tors. theta energy: -47.323 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: 8, replica: 10 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -494.096204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.096204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.043154 (E_RNA) where: Base-Base interactions energy: -365.417 where: short stacking energy: -133.780 Base-Backbone interact. energy: -0.323 local terms energy: -129.302880 where: bonds (distance) C4'-P energy: -27.658 bonds (distance) P-C4' energy: -27.089 flat angles C4'-P-C4' energy: -23.189 flat angles P-C4'-P energy: -15.661 tors. eta vs tors. theta energy: -35.705 Dist. restrs. and SS energy: 0.947 (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: 3 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -548.858557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.858557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.087675 (E_RNA) where: Base-Base interactions energy: -408.948 where: short stacking energy: -156.801 Base-Backbone interact. energy: -0.002 local terms energy: -140.137948 where: bonds (distance) C4'-P energy: -21.252 bonds (distance) P-C4' energy: -18.873 flat angles C4'-P-C4' energy: -29.358 flat angles P-C4'-P energy: -21.308 tors. eta vs tors. theta energy: -49.347 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: 10, replica: 8 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -479.734395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.734395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.325249 (E_RNA) where: Base-Base interactions energy: -354.479 where: short stacking energy: -126.433 Base-Backbone interact. energy: 0.544 local terms energy: -131.390622 where: bonds (distance) C4'-P energy: -22.309 bonds (distance) P-C4' energy: -27.454 flat angles C4'-P-C4' energy: -26.903 flat angles P-C4'-P energy: -20.668 tors. eta vs tors. theta energy: -34.056 Dist. restrs. and SS energy: 5.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -591.547211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.547211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.662824 (E_RNA) where: Base-Base interactions energy: -429.110 where: short stacking energy: -167.007 Base-Backbone interact. energy: -0.003 local terms energy: -162.549553 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -29.377 flat angles C4'-P-C4' energy: -32.579 flat angles P-C4'-P energy: -26.513 tors. eta vs tors. theta energy: -49.531 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: 7 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -581.114735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.114735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.351585 (E_RNA) where: Base-Base interactions energy: -427.728 where: short stacking energy: -163.112 Base-Backbone interact. energy: -0.001 local terms energy: -153.829598 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -24.143 flat angles C4'-P-C4' energy: -28.232 flat angles P-C4'-P energy: -25.213 tors. eta vs tors. theta energy: -50.141 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -583.128179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.128179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.193678 (E_RNA) where: Base-Base interactions energy: -418.699 where: short stacking energy: -158.939 Base-Backbone interact. energy: -0.003 local terms energy: -164.491651 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -30.440 flat angles C4'-P-C4' energy: -33.752 flat angles P-C4'-P energy: -24.331 tors. eta vs tors. theta energy: -48.487 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: 9 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -568.691027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.691027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.031385 (E_RNA) where: Base-Base interactions energy: -423.827 where: short stacking energy: -165.670 Base-Backbone interact. energy: -0.001 local terms energy: -145.202556 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -23.645 flat angles C4'-P-C4' energy: -27.182 flat angles P-C4'-P energy: -19.584 tors. eta vs tors. theta energy: -48.183 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -574.668437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.668437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.931359 (E_RNA) where: Base-Base interactions energy: -418.385 where: short stacking energy: -161.526 Base-Backbone interact. energy: -0.003 local terms energy: -156.543518 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -27.138 flat angles C4'-P-C4' energy: -34.492 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -49.761 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -563.719843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.719843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.778052 (E_RNA) where: Base-Base interactions energy: -415.217 where: short stacking energy: -161.762 Base-Backbone interact. energy: -0.001 local terms energy: -149.544829 where: bonds (distance) C4'-P energy: -19.842 bonds (distance) P-C4' energy: -26.092 flat angles C4'-P-C4' energy: -32.287 flat angles P-C4'-P energy: -21.780 tors. eta vs tors. theta energy: -49.544 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.984 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -555.959566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.959566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.633799 (E_RNA) where: Base-Base interactions energy: -408.424 where: short stacking energy: -162.171 Base-Backbone interact. energy: -0.001 local terms energy: -148.393979 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -24.392 flat angles C4'-P-C4' energy: -24.504 flat angles P-C4'-P energy: -25.390 tors. eta vs tors. theta energy: -50.631 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -552.224557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.224557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.541026 (E_RNA) where: Base-Base interactions energy: -412.967 where: short stacking energy: -160.554 Base-Backbone interact. energy: -0.447 local terms energy: -139.126629 where: bonds (distance) C4'-P energy: -26.703 bonds (distance) P-C4' energy: -12.993 flat angles C4'-P-C4' energy: -27.479 flat angles P-C4'-P energy: -24.018 tors. eta vs tors. theta energy: -47.935 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -475.292529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.292529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.163788 (E_RNA) where: Base-Base interactions energy: -336.283 where: short stacking energy: -119.033 Base-Backbone interact. energy: -0.446 local terms energy: -142.435556 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -26.923 flat angles C4'-P-C4' energy: -31.686 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: -36.668 Dist. restrs. and SS energy: 3.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -462.634844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.634844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.211114 (E_RNA) where: Base-Base interactions energy: -344.926 where: short stacking energy: -130.554 Base-Backbone interact. energy: -0.294 local terms energy: -121.991625 where: bonds (distance) C4'-P energy: -26.552 bonds (distance) P-C4' energy: -19.703 flat angles C4'-P-C4' energy: -27.640 flat angles P-C4'-P energy: -10.561 tors. eta vs tors. theta energy: -37.536 Dist. restrs. and SS energy: 4.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -591.019508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.019508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.373327 (E_RNA) where: Base-Base interactions energy: -428.951 where: short stacking energy: -166.806 Base-Backbone interact. energy: -0.001 local terms energy: -162.580063 where: bonds (distance) C4'-P energy: -30.846 bonds (distance) P-C4' energy: -26.580 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -50.931 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -587.002831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.002831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.188831 (E_RNA) where: Base-Base interactions energy: -424.190 where: short stacking energy: -161.759 Base-Backbone interact. energy: -0.001 local terms energy: -162.998363 where: bonds (distance) C4'-P energy: -28.447 bonds (distance) P-C4' energy: -30.152 flat angles C4'-P-C4' energy: -32.229 flat angles P-C4'-P energy: -20.615 tors. eta vs tors. theta energy: -51.556 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: 496 Temperature: 1.000000 Total energy: -573.948782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.948782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.428041 (E_RNA) where: Base-Base interactions energy: -421.190 where: short stacking energy: -163.113 Base-Backbone interact. energy: -0.043 local terms energy: -153.195078 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -24.690 flat angles C4'-P-C4' energy: -32.335 flat angles P-C4'-P energy: -23.226 tors. eta vs tors. theta energy: -50.671 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: 9 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -576.301312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.301312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.359344 (E_RNA) where: Base-Base interactions energy: -418.774 where: short stacking energy: -159.535 Base-Backbone interact. energy: -0.015 local terms energy: -157.570415 where: bonds (distance) C4'-P energy: -26.093 bonds (distance) P-C4' energy: -27.896 flat angles C4'-P-C4' energy: -30.115 flat angles P-C4'-P energy: -22.245 tors. eta vs tors. theta energy: -51.220 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: 6 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -568.255166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.255166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.528475 (E_RNA) where: Base-Base interactions energy: -411.571 where: short stacking energy: -159.378 Base-Backbone interact. energy: -0.000 local terms energy: -156.956995 where: bonds (distance) C4'-P energy: -22.180 bonds (distance) P-C4' energy: -28.857 flat angles C4'-P-C4' energy: -33.763 flat angles P-C4'-P energy: -22.411 tors. eta vs tors. theta energy: -49.747 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -549.766807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.766807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.992171 (E_RNA) where: Base-Base interactions energy: -414.089 where: short stacking energy: -150.754 Base-Backbone interact. energy: -0.044 local terms energy: -136.575411 where: bonds (distance) C4'-P energy: -21.518 bonds (distance) P-C4' energy: -24.843 flat angles C4'-P-C4' energy: -28.801 flat angles P-C4'-P energy: -14.350 tors. eta vs tors. theta energy: -47.064 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.717 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -558.568563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.568563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.884168 (E_RNA) where: Base-Base interactions energy: -403.149 where: short stacking energy: -154.763 Base-Backbone interact. energy: -0.156 local terms energy: -155.579306 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -25.764 flat angles C4'-P-C4' energy: -34.259 flat angles P-C4'-P energy: -20.102 tors. eta vs tors. theta energy: -48.243 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -542.033324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.033324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.200441 (E_RNA) where: Base-Base interactions energy: -407.208 where: short stacking energy: -155.878 Base-Backbone interact. energy: -0.172 local terms energy: -134.820431 where: bonds (distance) C4'-P energy: -19.477 bonds (distance) P-C4' energy: -18.421 flat angles C4'-P-C4' energy: -30.458 flat angles P-C4'-P energy: -16.405 tors. eta vs tors. theta energy: -50.060 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -492.305130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.305130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.483476 (E_RNA) where: Base-Base interactions energy: -367.213 where: short stacking energy: -132.890 Base-Backbone interact. energy: 0.451 local terms energy: -128.721328 where: bonds (distance) C4'-P energy: -26.734 bonds (distance) P-C4' energy: -19.204 flat angles C4'-P-C4' energy: -26.880 flat angles P-C4'-P energy: -16.613 tors. eta vs tors. theta energy: -39.291 Dist. restrs. and SS energy: 3.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -469.363572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.363572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.133030 (E_RNA) where: Base-Base interactions energy: -350.192 where: short stacking energy: -122.233 Base-Backbone interact. energy: -0.518 local terms energy: -122.423243 where: bonds (distance) C4'-P energy: -24.410 bonds (distance) P-C4' energy: -18.403 flat angles C4'-P-C4' energy: -22.248 flat angles P-C4'-P energy: -21.626 tors. eta vs tors. theta energy: -35.737 Dist. restrs. and SS energy: 3.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -597.153238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.153238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.295636 (E_RNA) where: Base-Base interactions energy: -437.448 where: short stacking energy: -171.502 Base-Backbone interact. energy: -0.001 local terms energy: -159.846740 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -24.751 flat angles C4'-P-C4' energy: -35.913 flat angles P-C4'-P energy: -25.665 tors. eta vs tors. theta energy: -49.051 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: 497 Temperature: 0.950000 Total energy: -586.687460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.687460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.837933 (E_RNA) where: Base-Base interactions energy: -425.530 where: short stacking energy: -162.936 Base-Backbone interact. energy: -0.156 local terms energy: -161.151035 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -29.789 flat angles C4'-P-C4' energy: -34.224 flat angles P-C4'-P energy: -22.388 tors. eta vs tors. theta energy: -49.164 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: 497 Temperature: 1.000000 Total energy: -577.679455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.679455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.003191 (E_RNA) where: Base-Base interactions energy: -429.566 where: short stacking energy: -165.190 Base-Backbone interact. energy: -0.001 local terms energy: -148.436553 where: bonds (distance) C4'-P energy: -21.194 bonds (distance) P-C4' energy: -22.399 flat angles C4'-P-C4' energy: -31.790 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -49.566 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: 9 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -577.212086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.212086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.349603 (E_RNA) where: Base-Base interactions energy: -421.610 where: short stacking energy: -161.724 Base-Backbone interact. energy: -0.001 local terms energy: -155.739018 where: bonds (distance) C4'-P energy: -23.351 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -32.366 flat angles P-C4'-P energy: -27.729 tors. eta vs tors. theta energy: -46.859 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -562.483488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.483488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.241162 (E_RNA) where: Base-Base interactions energy: -408.595 where: short stacking energy: -150.996 Base-Backbone interact. energy: 0.631 local terms energy: -155.276520 where: bonds (distance) C4'-P energy: -26.504 bonds (distance) P-C4' energy: -28.539 flat angles C4'-P-C4' energy: -29.452 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -49.200 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -557.490067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.490067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.702434 (E_RNA) where: Base-Base interactions energy: -406.255 where: short stacking energy: -155.128 Base-Backbone interact. energy: -0.004 local terms energy: -151.443575 where: bonds (distance) C4'-P energy: -28.422 bonds (distance) P-C4' energy: -25.805 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -19.974 tors. eta vs tors. theta energy: -47.334 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: 497 Temperature: 1.200000 Total energy: -553.140195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.140195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.443542 (E_RNA) where: Base-Base interactions energy: -411.473 where: short stacking energy: -156.715 Base-Backbone interact. energy: -0.045 local terms energy: -143.098316 where: bonds (distance) C4'-P energy: -17.569 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -20.647 tors. eta vs tors. theta energy: -50.132 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.173 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -553.710828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.710828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.519977 (E_RNA) where: Base-Base interactions energy: -415.012 where: short stacking energy: -159.934 Base-Backbone interact. energy: -0.044 local terms energy: -140.363878 where: bonds (distance) C4'-P energy: -15.665 bonds (distance) P-C4' energy: -21.806 flat angles C4'-P-C4' energy: -34.382 flat angles P-C4'-P energy: -21.885 tors. eta vs tors. theta energy: -46.626 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.900 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -481.717752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.717752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.701155 (E_RNA) where: Base-Base interactions energy: -357.427 where: short stacking energy: -124.819 Base-Backbone interact. energy: 0.097 local terms energy: -125.371276 where: bonds (distance) C4'-P energy: -26.435 bonds (distance) P-C4' energy: -15.338 flat angles C4'-P-C4' energy: -24.528 flat angles P-C4'-P energy: -19.932 tors. eta vs tors. theta energy: -39.138 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: 10, replica: 10 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -441.554031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.554031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.432155 (E_RNA) where: Base-Base interactions energy: -336.161 where: short stacking energy: -113.473 Base-Backbone interact. energy: 1.209 local terms energy: -108.479617 where: bonds (distance) C4'-P energy: -9.909 bonds (distance) P-C4' energy: -17.902 flat angles C4'-P-C4' energy: -30.496 flat angles P-C4'-P energy: -16.423 tors. eta vs tors. theta energy: -33.749 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: 1, replica: 5 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -589.622048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.622048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.854747 (E_RNA) where: Base-Base interactions energy: -433.604 where: short stacking energy: -167.970 Base-Backbone interact. energy: -0.000 local terms energy: -156.250377 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -27.423 flat angles C4'-P-C4' energy: -28.300 flat angles P-C4'-P energy: -24.959 tors. eta vs tors. theta energy: -50.195 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -590.579637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.579637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.167075 (E_RNA) where: Base-Base interactions energy: -430.662 where: short stacking energy: -159.919 Base-Backbone interact. energy: -0.002 local terms energy: -160.503039 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -27.156 flat angles C4'-P-C4' energy: -33.164 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -50.756 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: 3, replica: 4 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -582.161493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.161493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.879600 (E_RNA) where: Base-Base interactions energy: -419.986 where: short stacking energy: -166.672 Base-Backbone interact. energy: -0.004 local terms energy: -162.889505 where: bonds (distance) C4'-P energy: -27.463 bonds (distance) P-C4' energy: -29.987 flat angles C4'-P-C4' energy: -31.205 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -50.561 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -564.662882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.662882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.880704 (E_RNA) where: Base-Base interactions energy: -412.283 where: short stacking energy: -163.261 Base-Backbone interact. energy: -0.002 local terms energy: -152.792162 where: bonds (distance) C4'-P energy: -24.284 bonds (distance) P-C4' energy: -27.336 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -20.024 tors. eta vs tors. theta energy: -51.064 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -556.840159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.840159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.162976 (E_RNA) where: Base-Base interactions energy: -420.285 where: short stacking energy: -158.736 Base-Backbone interact. energy: -0.006 local terms energy: -136.871908 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -16.807 flat angles C4'-P-C4' energy: -28.064 flat angles P-C4'-P energy: -22.170 tors. eta vs tors. theta energy: -46.867 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -547.180429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.180429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.836015 (E_RNA) where: Base-Base interactions energy: -407.176 where: short stacking energy: -152.519 Base-Backbone interact. energy: -0.163 local terms energy: -140.496459 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -19.225 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -16.702 tors. eta vs tors. theta energy: -49.604 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: 7, replica: 1 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -550.566606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.566606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.980614 (E_RNA) where: Base-Base interactions energy: -413.791 where: short stacking energy: -156.571 Base-Backbone interact. energy: -0.282 local terms energy: -138.662084 where: bonds (distance) C4'-P energy: -21.424 bonds (distance) P-C4' energy: -25.489 flat angles C4'-P-C4' energy: -21.783 flat angles P-C4'-P energy: -23.723 tors. eta vs tors. theta energy: -46.243 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.755 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -555.984284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.984284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.340092 (E_RNA) where: Base-Base interactions energy: -411.860 where: short stacking energy: -154.850 Base-Backbone interact. energy: -0.002 local terms energy: -144.478247 where: bonds (distance) C4'-P energy: -19.109 bonds (distance) P-C4' energy: -27.788 flat angles C4'-P-C4' energy: -27.633 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -47.603 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -478.793433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.793433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.677211 (E_RNA) where: Base-Base interactions energy: -356.649 where: short stacking energy: -130.710 Base-Backbone interact. energy: 0.042 local terms energy: -126.070198 where: bonds (distance) C4'-P energy: -11.458 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -29.370 flat angles P-C4'-P energy: -22.908 tors. eta vs tors. theta energy: -37.509 Dist. restrs. and SS energy: 3.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -448.896960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.896960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.095362 (E_RNA) where: Base-Base interactions energy: -335.318 where: short stacking energy: -120.382 Base-Backbone interact. energy: 0.717 local terms energy: -116.494182 where: bonds (distance) C4'-P energy: -11.931 bonds (distance) P-C4' energy: -23.748 flat angles C4'-P-C4' energy: -25.510 flat angles P-C4'-P energy: -23.524 tors. eta vs tors. theta energy: -31.782 Dist. restrs. and SS energy: 2.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -588.382815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.382815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.577876 (E_RNA) where: Base-Base interactions energy: -422.762 where: short stacking energy: -160.161 Base-Backbone interact. energy: -0.002 local terms energy: -165.813644 where: bonds (distance) C4'-P energy: -27.941 bonds (distance) P-C4' energy: -31.979 flat angles C4'-P-C4' energy: -30.856 flat angles P-C4'-P energy: -24.367 tors. eta vs tors. theta energy: -50.670 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: 499 Temperature: 0.950000 Total energy: -587.802055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.802055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.929245 (E_RNA) where: Base-Base interactions energy: -433.792 where: short stacking energy: -169.347 Base-Backbone interact. energy: -0.001 local terms energy: -154.136514 where: bonds (distance) C4'-P energy: -28.399 bonds (distance) P-C4' energy: -24.557 flat angles C4'-P-C4' energy: -28.447 flat angles P-C4'-P energy: -23.852 tors. eta vs tors. theta energy: -48.881 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -579.392419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.392419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.688218 (E_RNA) where: Base-Base interactions energy: -414.986 where: short stacking energy: -161.343 Base-Backbone interact. energy: -0.002 local terms energy: -165.523800 where: bonds (distance) C4'-P energy: -30.097 bonds (distance) P-C4' energy: -29.129 flat angles C4'-P-C4' energy: -33.183 flat angles P-C4'-P energy: -22.509 tors. eta vs tors. theta energy: -50.605 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.824 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -572.179578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.179578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.524288 (E_RNA) where: Base-Base interactions energy: -416.505 where: short stacking energy: -158.389 Base-Backbone interact. energy: 0.099 local terms energy: -156.118107 where: bonds (distance) C4'-P energy: -25.185 bonds (distance) P-C4' energy: -26.554 flat angles C4'-P-C4' energy: -32.428 flat angles P-C4'-P energy: -22.244 tors. eta vs tors. theta energy: -49.707 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -568.107258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.107258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.664298 (E_RNA) where: Base-Base interactions energy: -414.988 where: short stacking energy: -155.277 Base-Backbone interact. energy: -0.124 local terms energy: -153.552212 where: bonds (distance) C4'-P energy: -28.483 bonds (distance) P-C4' energy: -23.726 flat angles C4'-P-C4' energy: -33.293 flat angles P-C4'-P energy: -17.748 tors. eta vs tors. theta energy: -50.301 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -569.639318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.639318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.052609 (E_RNA) where: Base-Base interactions energy: -420.555 where: short stacking energy: -158.595 Base-Backbone interact. energy: -0.034 local terms energy: -149.572819 where: bonds (distance) C4'-P energy: -25.740 bonds (distance) P-C4' energy: -22.031 flat angles C4'-P-C4' energy: -27.564 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: -50.797 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -545.852395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.852395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.265754 (E_RNA) where: Base-Base interactions energy: -403.645 where: short stacking energy: -150.991 Base-Backbone interact. energy: -0.489 local terms energy: -142.131385 where: bonds (distance) C4'-P energy: -17.730 bonds (distance) P-C4' energy: -25.396 flat angles C4'-P-C4' energy: -27.289 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -49.090 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -552.829287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.829287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.228658 (E_RNA) where: Base-Base interactions energy: -410.069 where: short stacking energy: -154.502 Base-Backbone interact. energy: -0.633 local terms energy: -142.526490 where: bonds (distance) C4'-P energy: -27.600 bonds (distance) P-C4' energy: -21.560 flat angles C4'-P-C4' energy: -24.917 flat angles P-C4'-P energy: -20.615 tors. eta vs tors. theta energy: -47.834 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: 8 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -485.446750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.446750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.117143 (E_RNA) where: Base-Base interactions energy: -352.213 where: short stacking energy: -128.094 Base-Backbone interact. energy: 0.060 local terms energy: -139.963583 where: bonds (distance) C4'-P energy: -24.316 bonds (distance) P-C4' energy: -26.243 flat angles C4'-P-C4' energy: -30.062 flat angles P-C4'-P energy: -21.294 tors. eta vs tors. theta energy: -38.048 Dist. restrs. and SS energy: 6.670 (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: 499 Temperature: 1.350000 Total energy: -461.772113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.772113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.674870 (E_RNA) where: Base-Base interactions energy: -332.878 where: short stacking energy: -125.259 Base-Backbone interact. energy: 0.466 local terms energy: -134.262819 where: bonds (distance) C4'-P energy: -24.059 bonds (distance) P-C4' energy: -26.372 flat angles C4'-P-C4' energy: -29.293 flat angles P-C4'-P energy: -19.037 tors. eta vs tors. theta energy: -35.502 Dist. restrs. and SS energy: 4.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -593.783634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.783634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.835039 (E_RNA) where: Base-Base interactions energy: -426.613 where: short stacking energy: -165.254 Base-Backbone interact. energy: -0.001 local terms energy: -167.221184 where: bonds (distance) C4'-P energy: -28.764 bonds (distance) P-C4' energy: -29.386 flat angles C4'-P-C4' energy: -32.979 flat angles P-C4'-P energy: -27.165 tors. eta vs tors. theta energy: -48.927 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -588.329424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.329424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.593544 (E_RNA) where: Base-Base interactions energy: -432.804 where: short stacking energy: -166.975 Base-Backbone interact. energy: -0.001 local terms energy: -155.788146 where: bonds (distance) C4'-P energy: -27.182 bonds (distance) P-C4' energy: -25.987 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -48.616 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -586.932461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.932461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.108672 (E_RNA) where: Base-Base interactions energy: -422.618 where: short stacking energy: -162.671 Base-Backbone interact. energy: -0.446 local terms energy: -166.793172 where: bonds (distance) C4'-P energy: -28.305 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -35.074 flat angles P-C4'-P energy: -25.741 tors. eta vs tors. theta energy: -51.171 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.749 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -564.232864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.232864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.622594 (E_RNA) where: Base-Base interactions energy: -414.605 where: short stacking energy: -159.012 Base-Backbone interact. energy: -0.634 local terms energy: -150.161388 where: bonds (distance) C4'-P energy: -21.882 bonds (distance) P-C4' energy: -22.726 flat angles C4'-P-C4' energy: -32.331 flat angles P-C4'-P energy: -24.364 tors. eta vs tors. theta energy: -48.859 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.778 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -568.663648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.663648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.486578 (E_RNA) where: Base-Base interactions energy: -418.135 where: short stacking energy: -166.012 Base-Backbone interact. energy: -0.001 local terms energy: -151.350397 where: bonds (distance) C4'-P energy: -27.627 bonds (distance) P-C4' energy: -25.855 flat angles C4'-P-C4' energy: -28.147 flat angles P-C4'-P energy: -20.315 tors. eta vs tors. theta energy: -49.407 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: 1 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -558.575134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.575134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.112715 (E_RNA) where: Base-Base interactions energy: -403.138 where: short stacking energy: -153.785 Base-Backbone interact. energy: -0.004 local terms energy: -157.203173 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -27.336 flat angles C4'-P-C4' energy: -29.428 flat angles P-C4'-P energy: -26.953 tors. eta vs tors. theta energy: -48.589 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.232 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -568.417505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.417505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.604772 (E_RNA) where: Base-Base interactions energy: -417.471 where: short stacking energy: -160.676 Base-Backbone interact. energy: -0.001 local terms energy: -151.763173 where: bonds (distance) C4'-P energy: -27.805 bonds (distance) P-C4' energy: -23.016 flat angles C4'-P-C4' energy: -28.378 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -48.370 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.630 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -543.386529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.386529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.704839 (E_RNA) where: Base-Base interactions energy: -400.119 where: short stacking energy: -149.085 Base-Backbone interact. energy: -0.001 local terms energy: -143.584868 where: bonds (distance) C4'-P energy: -25.793 bonds (distance) P-C4' energy: -19.091 flat angles C4'-P-C4' energy: -26.224 flat angles P-C4'-P energy: -24.251 tors. eta vs tors. theta energy: -48.227 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -459.081820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.081820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.764446 (E_RNA) where: Base-Base interactions energy: -335.042 where: short stacking energy: -131.690 Base-Backbone interact. energy: -1.727 local terms energy: -128.995804 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -23.771 flat angles C4'-P-C4' energy: -27.835 flat angles P-C4'-P energy: -19.759 tors. eta vs tors. theta energy: -33.327 Dist. restrs. and SS energy: 6.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -477.293173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.293173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.870094 (E_RNA) where: Base-Base interactions energy: -361.753 where: short stacking energy: -136.427 Base-Backbone interact. energy: -0.776 local terms energy: -118.340659 where: bonds (distance) C4'-P energy: -21.088 bonds (distance) P-C4' energy: -19.725 flat angles C4'-P-C4' energy: -27.005 flat angles P-C4'-P energy: -12.166 tors. eta vs tors. theta energy: -38.357 Dist. restrs. and SS energy: 3.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -589.961478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.961478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.070912 (E_RNA) where: Base-Base interactions energy: -423.125 where: short stacking energy: -166.675 Base-Backbone interact. energy: -0.123 local terms energy: -166.822942 where: bonds (distance) C4'-P energy: -29.019 bonds (distance) P-C4' energy: -29.089 flat angles C4'-P-C4' energy: -32.968 flat angles P-C4'-P energy: -25.117 tors. eta vs tors. theta energy: -50.629 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -586.481880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.481880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.581645 (E_RNA) where: Base-Base interactions energy: -436.003 where: short stacking energy: -164.141 Base-Backbone interact. energy: -0.001 local terms energy: -150.800279 where: bonds (distance) C4'-P energy: -19.637 bonds (distance) P-C4' energy: -30.189 flat angles C4'-P-C4' energy: -29.110 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -47.934 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -577.116871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.116871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.666102 (E_RNA) where: Base-Base interactions energy: -418.390 where: short stacking energy: -159.582 Base-Backbone interact. energy: -0.591 local terms energy: -158.685223 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -28.664 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -25.500 tors. eta vs tors. theta energy: -49.273 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: 9 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -573.811670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.811670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.828349 (E_RNA) where: Base-Base interactions energy: -414.493 where: short stacking energy: -157.854 Base-Backbone interact. energy: -0.123 local terms energy: -160.213052 where: bonds (distance) C4'-P energy: -30.365 bonds (distance) P-C4' energy: -22.770 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -24.326 tors. eta vs tors. theta energy: -51.245 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: 5, replica: 3 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -556.655766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.655766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.101419 (E_RNA) where: Base-Base interactions energy: -414.869 where: short stacking energy: -156.702 Base-Backbone interact. energy: -0.004 local terms energy: -142.228241 where: bonds (distance) C4'-P energy: -25.066 bonds (distance) P-C4' energy: -20.390 flat angles C4'-P-C4' energy: -28.711 flat angles P-C4'-P energy: -18.199 tors. eta vs tors. theta energy: -49.863 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -561.536765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.536765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.717655 (E_RNA) where: Base-Base interactions energy: -417.350 where: short stacking energy: -159.471 Base-Backbone interact. energy: -0.002 local terms energy: -144.365042 where: bonds (distance) C4'-P energy: -17.479 bonds (distance) P-C4' energy: -20.636 flat angles C4'-P-C4' energy: -32.254 flat angles P-C4'-P energy: -25.749 tors. eta vs tors. theta energy: -48.246 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -560.735445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.735445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.883549 (E_RNA) where: Base-Base interactions energy: -403.155 where: short stacking energy: -149.700 Base-Backbone interact. energy: -0.042 local terms energy: -157.699963 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -29.118 flat angles C4'-P-C4' energy: -29.690 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: -47.927 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -540.160699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.160699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.445156 (E_RNA) where: Base-Base interactions energy: -402.922 where: short stacking energy: -149.704 Base-Backbone interact. energy: -0.005 local terms energy: -137.518402 where: bonds (distance) C4'-P energy: -16.538 bonds (distance) P-C4' energy: -17.996 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -24.630 tors. eta vs tors. theta energy: -47.957 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -487.804439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.804439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.787042 (E_RNA) where: Base-Base interactions energy: -356.092 where: short stacking energy: -123.735 Base-Backbone interact. energy: -0.654 local terms energy: -133.040473 where: bonds (distance) C4'-P energy: -24.524 bonds (distance) P-C4' energy: -18.835 flat angles C4'-P-C4' energy: -26.549 flat angles P-C4'-P energy: -25.025 tors. eta vs tors. theta energy: -38.107 Dist. restrs. and SS energy: 1.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -484.608702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.608702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.768521 (E_RNA) where: Base-Base interactions energy: -364.735 where: short stacking energy: -136.242 Base-Backbone interact. energy: 1.273 local terms energy: -124.306391 where: bonds (distance) C4'-P energy: -12.569 bonds (distance) P-C4' energy: -27.318 flat angles C4'-P-C4' energy: -27.196 flat angles P-C4'-P energy: -16.376 tors. eta vs tors. theta energy: -40.848 Dist. restrs. and SS energy: 3.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) replica 4 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 15371852 moves confirmed later: 15583103 all moves confirmed: 30954955 percent of confirmed moves: 3.869369 current total energy: -560.499374 recalc. total energy: -560.499374 replica 7 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 16564708 moves confirmed later: 16815296 all moves confirmed: 33380004 percent of confirmed moves: 4.172500 current total energy: -528.307269 recalc. total energy: -528.307269 replica 9 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 14113894 moves confirmed later: 14308267 all moves confirmed: 28422161 percent of confirmed moves: 3.552770 current total energy: -537.564609 recalc. total energy: -537.564609 replica 5 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 14144433 moves confirmed later: 14333686 all moves confirmed: 28478119 percent of confirmed moves: 3.559765 current total energy: -493.382863 recalc. total energy: -493.382863 replica 3 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 14239644 moves confirmed later: 14438780 all moves confirmed: 28678424 percent of confirmed moves: 3.584803 current total energy: -524.167321 recalc. total energy: -524.167321 replica 2 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 14543646 moves confirmed later: 14743413 all moves confirmed: 29287059 percent of confirmed moves: 3.660882 current total energy: -518.127631 recalc. total energy: -518.127631 replica 1 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 15117006 moves confirmed later: 15340313 all moves confirmed: 30457319 percent of confirmed moves: 3.807165 current total energy: -530.004305 recalc. total energy: -530.004305 replica 6 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 15131169 moves confirmed later: 15345590 all moves confirmed: 30476759 percent of confirmed moves: 3.809595 current total energy: -502.718386 recalc. total energy: -502.718386 replica 8 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 16489085 moves confirmed later: 16734477 all moves confirmed: 33223562 percent of confirmed moves: 4.152945 current total energy: -392.619928 recalc. total energy: -392.619928 replica 10 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 15399060 moves confirmed later: 15615151 all moves confirmed: 31014211 percent of confirmed moves: 3.876776 current total energy: -386.271385 recalc. total energy: -386.271385 out arg RESULTS//1/ID_120-006cb245_01 Time of doing 8000000 iterations: 7323.056 seconds